KpATCC43816 Protein target profile

ankyrin repeat family protein

Accession: VK055_3566

Gene: AIK82122.1 3D evidence: AlphaFold DB model + ColabFold model Metabolism Not in network UniProt A0A0H3H4C6

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Length 452

Pocket druggability (P2Rank · AlphaFold DB model) 0.572

Direct ligand evidence 0 275 total records

Functional annotation 0 EC 1 GO

Target summary

Target candidate with partial support; inspect missing evidence before prioritizing.

Automated synthesis of the evidence currently loaded. Review the underlying records before prioritizing this protein.

Main supporting evidence

Second pocket predictor agrees P2Rank predicted binding-site probability 0.57. Structure available AlphaFold DB model + ColabFold model Ligand evidence via structure/bioactivity 125 structural and 100 bioactivity records.

Risks to review

Evidence coverage

Core evidence streams are available for this target.

Terms and data sources used on this page

PDB: experimentally determined structures from the Protein Data Bank. These are the strongest structural evidence, but may cover only part of the protein.

AlphaFold DB model: a precomputed predicted structure downloaded from AlphaFold Database/UniProt, not an experiment performed here.

ColabFold model: a predicted structure generated for this workspace; interpret it with coverage and confidence.

pLDDT: confidence score for predicted structures. High values support local geometry; low values mean the region should not drive pocket interpretation.

FPocket / P2Rank: software tools that predict possible ligand-binding pockets on a 3D structure. They are useful screening signals, not experimental validation.

Druggability: a pocket-based estimate of whether a small molecule could bind productively. It does not mean a drug already exists.

PDB ligand: a compound observed in an experimental structure. Direct same-protein records are stronger than homolog-transferred records.

ChEMBL: a public database of measured compound bioactivity. Direct entries are stronger than entries transferred from similar proteins.

ZINC: a purchasable-compound database. Here it marks proposed candidates from chemical similarity, not measured binders.

LigQ / LigQ_2: an internal Target pipeline step that gathers PDB, ChEMBL, and ZINC ligand evidence for each protein.

Off-target: sequence similarity to proteins we prefer not to hit, such as human proteins or beneficial gut microbiome proteins.

DEG: Database of Essential Genes. A match suggests the protein resembles genes known to be essential in other organisms.

Roary / CoreCruncher: pan-genome tools used to decide whether a gene is core across analyzed strains or accessory/strain-specific.

EC / GO: functional annotations: EC describes enzyme reactions; GO describes biological process, molecular function, or cellular component.

KEGG pathway: a curated metabolic route label used here to group reactions imported from the metabolic model.

Chokepoint: a metabolic reaction that is the only producer or consumer of a metabolite in the imported model.

Prioritization evidence

Selectivity, essentiality, structural confidence, conservation, and predicted binding-site evidence.

Off-target risk

Human off-target: Hit
Human identity (%): 35.802 Lower values reduce human off-target concern.
Human E-value: 9.58e-07
Gut microbiome similarity: 0.0% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): N
DEG identity (%): 29.752 Higher values support similarity to known essential genes.

Structure confidence

ColabFold pLDDT: 87.57 0-100 confidence; >70 supports local structural interpretation.

Binding-site evidence

AlphaFold DB / UniProt model

P2Rank's binding-site probability is the primary druggability signal shown across the app; FPocket's druggability score is shown alongside it for comparison. Both estimate small-molecule pocket quality after applying the curated structure priority — neither is experimental binding evidence. The 3D viewer may show a different loaded structure, so visible pockets can differ.

Druggability (P2Rank) 0.572

Structure A0A0H3H4C6

Pocket Pocket 1

Druggability (FPocket) 0.135

Structure A0A0H3H4C6

Pocket Pocket 3

ColabFold model

P2Rank 0.172 · Pocket 1

FPocket 0.129 · Pocket 28

Core conservation Accessory gene

Roary accessory

CoreCruncher accessory

Gut microbiome 2 / 4744 genomes with a hit

Prevalence 0.0%

Metabolic context

Reactions catalyzed, pathway membership, and centrality in the genome-scale metabolic network.

This protein is not associated with the imported metabolic network for this genome.

Browse the genome's metabolic network

Imported from KpATCC43816.sbml · 2026-07-09

Sequence

Primary amino-acid sequence viewer.

MMLAGCQSEEETSQFLLACKYDAPATIAAMLDNGIDVDGQDKTGLSGLMVAAAENRRDVMELLLKRRAKPNLQTRQGVTALMLAAARGSDTAIIGDLLQAGASVNQTSIDKSTALMSAISDGGDVRNDYQHILAMKKPDAPVEEESTLDKIVGATAAKSLATGNRALMTEDMALQLAPGAFKKNVDEIVALLLKHGADVKAVNASGESAFFLAVDYARSAETITTLANAGADTSLADKSGTTPLMLAAAGDDPDLVLALSASGVEVDKPNREGLTALQVAAGQGAPAVIAALVQRGAKVDQLSANDLSPLMLAVKMNNKANVEALLAAGASVNLSNKAGYTAIGYSRAGEVRQLLLAQHAELKGQAAHMAQSELQFCANAFADKLAYSDIARAVNNDTRPDIMRHQQSCPELGELTMLLGEFTFTPAGATYLGEPVTCKVSEYRKTFEVNCR

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 GO

Subcellular localization

Localization: Unknown

Gene Ontology (GO)

GO:0005515 Binding to a protein.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

44 records

Show feature table

Start	End	DB	Term	Name
180	347	SUPERFAMILY	SSF48403	Ankyrin repeat
180	347	InterPro	IPR036770	Ankyrin repeat-containing domain superfamily
43	75	ProSiteProfiles	PS50088	Ankyrin repeat profile.
43	75	InterPro	IPR002110	Ankyrin repeat
76	105	ProSiteProfiles	PS50297	Ankyrin repeat region circular profile.
8	121	SUPERFAMILY	SSF48403	Ankyrin repeat
8	121	InterPro	IPR036770	Ankyrin repeat-containing domain superfamily
305	337	ProSiteProfiles	PS50088	Ankyrin repeat profile.
305	337	InterPro	IPR002110	Ankyrin repeat
2	140	Gene3D	G3DSA:1.25.40.20	-
2	140	InterPro	IPR036770	Ankyrin repeat-containing domain superfamily
230	372	PANTHER	PTHR24126	ANKYRIN REPEAT, PH AND SEC7 DOMAIN CONTAINING PROTEIN SECG-RELATED
243	365	Gene3D	G3DSA:1.25.40.20	-
243	365	InterPro	IPR036770	Ankyrin repeat-containing domain superfamily
305	337	ProSiteProfiles	PS50297	Ankyrin repeat region circular profile.
76	109	ProSiteProfiles	PS50088	Ankyrin repeat profile.
76	109	InterPro	IPR002110	Ankyrin repeat
239	271	ProSiteProfiles	PS50088	Ankyrin repeat profile.
239	271	InterPro	IPR002110	Ankyrin repeat
30	84	Pfam	PF13857	Ankyrin repeats (many copies)
30	84	InterPro	IPR002110	Ankyrin repeat
254	335	Pfam	PF12796	Ankyrin repeats (3 copies)
254	335	InterPro	IPR002110	Ankyrin repeat
148	242	Gene3D	G3DSA:1.25.40.20	-
148	242	InterPro	IPR036770	Ankyrin repeat-containing domain superfamily
272	301	SMART	SM00248	ANK_2a
272	301	InterPro	IPR002110	Ankyrin repeat
76	106	SMART	SM00248	ANK_2a
76	106	InterPro	IPR002110	Ankyrin repeat
205	235	SMART	SM00248	ANK_2a
205	235	InterPro	IPR002110	Ankyrin repeat
169	201	SMART	SM00248	ANK_2a
169	201	InterPro	IPR002110	Ankyrin repeat
239	268	SMART	SM00248	ANK_2a
239	268	InterPro	IPR002110	Ankyrin repeat
305	334	SMART	SM00248	ANK_2a
305	334	InterPro	IPR002110	Ankyrin repeat
43	72	SMART	SM00248	ANK_2a
43	72	InterPro	IPR002110	Ankyrin repeat
10	39	SMART	SM00248	ANK_2a
10	39	InterPro	IPR002110	Ankyrin repeat
272	300	ProSiteProfiles	PS50297	Ankyrin repeat region circular profile.
272	304	ProSiteProfiles	PS50088	Ankyrin repeat profile.
272	304	InterPro	IPR002110	Ankyrin repeat

3D structure

Selected loaded structure. Experimental PDB entries may cover only a portion of the sequence; AlphaFold DB and ColabFold models typically cover the full protein but remain computational predictions.

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Pocket score High Medium Low

How colors and pocket overlays are used

Uniform protein color marks the displayed model as a single molecular object.

Experimental PDB structures may be colored by chain to distinguish subunits or copies present in the file.

Pocket colors and alpha spheres are evidence overlays for predicted binding cavities; they are not alternative protein chains.

'Alpha spheres' is FPocket's own cavity-shape geometry, imported when available and aligned with the loaded structure.

'Pocket atoms'/'Predicted site atoms' show the pocket's residue atoms instead: P2Rank reports residues rather than alpha spheres, and FPocket falls back to this when alpha-sphere geometry is unavailable or doesn't align.

'No pocket geometry' means neither alpha spheres nor residue-position data could be found for that pocket; the layer just highlights the same residues as 'Nearby residues'.

Pocket details Inspect a specific pocket, or open the full viewer

Binding pockets · P2Rank

Druggability (P2Rank): high ≥ 0.5 · medium 0.2–0.49 · low < 0.2

Pocket 1 P2Rank #1

0.572

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Surrounding area

Pocket 2 P2Rank #2

0.406

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Surrounding area

Pocket 3 P2Rank #3

0.318

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Surrounding area

Pocket 4 P2Rank #4

0.025

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Surrounding area

Pocket 5 P2Rank #5

0.019

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Surrounding area

Binding pockets · P2Rank

Druggability (P2Rank): high ≥ 0.5 · medium 0.2–0.49 · low < 0.2

Pocket 1 P2Rank #1

0.172

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Surrounding area

Pocket 2 P2Rank #2

0.151

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Surrounding area

Pocket 3 P2Rank #3

0.061

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Surrounding area

Pocket 4 P2Rank #4

0.051

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Surrounding area

Pocket 5 P2Rank #5

0.033

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Surrounding area

All structural evidence 0 experimental · 2 predicted

Structural evidence

0 + 2

Experimental PDB entries plus predicted AlphaFold DB or ColabFold models. Click Switch to display a different loaded structure in the viewer.

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold DB AF_A0A0H3H4C6	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold VK055_3566	ColabFold	—	—	full sequence	—	Loaded

Ligand evidence

Ligands grouped by evidence source. PDB ligands keep the source crystal visible, and loaded crystals can be opened directly in the structure viewer.

275 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 225 records from similar proteins

Structural ligands 125 0 loaded crystals

Measured bioactivity 100 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

06R PDB via homolog 290.2 Da · LogP 3.61 · TPSA 45.8 Open detail RCSB PDB

08C PDB via homolog Detail RCSB PDB

09L PDB via homolog Detail RCSB PDB

0E0 PDB via homolog Detail RCSB PDB

15Z PDB via homolog Detail RCSB PDB

Highest-confidence structural evidence: ligands co-crystallized with this exact protein. If the source PDB is loaded in Target, use Open crystal to inspect it in the structure viewer.

No PDB structure with a co-crystallized ligand found for this exact protein.

Structural evidence inferred from similar proteins. The source crystal indicates where the ligand was observed; the UniProt column identifies the homologous protein carrying that ligand.

Ligand	Source crystal	UniProt (homolog)	MW · LogP · TPSA	Lipinski	PAINS	SMILES
06R RCSB PDB	4UI3	Q9H2K2	290.2 Da LogP 3.61 TPSA 45.8	✓ Ro5	✓ Clean	`c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)C(F)(F)F`
08C RCSB PDB	4BU9	Q9H2K2	252.3 Da LogP 2.60 TPSA 55.0	✓ Ro5	✓ Clean	`COc1ccc(cc1)C2=Nc3ccccc3C(=O)N2`
09L RCSB PDB	3U9Y	Q9H2K2	434.5 Da LogP 2.35 TPSA 86.4	✓ Ro5	✓ Clean	`c1ccc2c(c1)C(=NNC2=O)Cc3ccc(c(c3)C(=O)N4CCN(CC4…`
0E0 RCSB PDB	5C5P	Q9H2K2	273.3 Da LogP 1.99 TPSA 62.3	✓ Ro5	✓ Clean	`CC(C)(CO)[C@H]1CC2=C(CO1)c3ccccc3C(=O)N2`
15Z RCSB PDB	4HLF	Q9H2K2	270.2 Da LogP 2.58 TPSA 90.9	✓ Ro5	Alert	`c1cc(c(cc1C2=CC(=O)c3ccc(cc3O2)O)O)O`
16I RCSB PDB	4BUV	Q9H2K2	347.4 Da LogP 3.90 TPSA 74.8	✓ Ro5	✓ Clean	`c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)NC(=O)c4cccs4`
1AK RCSB PDB	4HYF	Q9H2K2	530.0 Da LogP 4.48 TPSA 140.5	1 viol.	✓ Clean	`CS(=O)(=O)c1ccc(nc1)c2nnc(n2c3ccccc3Cl)C=Cc4nnc…`
1TC RCSB PDB	5ADT	Q9H2K2	484.0 Da LogP 4.38 TPSA 102.7	✓ Ro5	✓ Clean	`Cc1ncc(o1)C(=O)Nc2ccc(c(c2)Cl)C(=O)NCC3(CCOCC3)…`
1UR RCSB PDB	4L09	Q9H2K2	266.3 Da LogP 3.16 TPSA 67.5	✓ Ro5	✓ Clean	`c1ccc2c(c1)C(=O)C=C(O2)c3ccc(cc3)C(=O)O`
1UT RCSB PDB	4L0B	Q9H2K2	265.3 Da LogP 3.53 TPSA 33.5	✓ Ro5	✓ Clean	`CN(C)c1ccc(cc1)C2=CC(=O)c3ccccc3O2`
1UW RCSB PDB	4L0I	Q9H2K2	294.3 Da LogP 3.64 TPSA 56.5	✓ Ro5	✓ Clean	`CCOC(=O)c1ccc(cc1)C2=CC(=O)c3ccccc3O2`
1UZ RCSB PDB	4L0S	Q9H2K2	247.3 Da LogP 3.33 TPSA 54.0	✓ Ro5	✓ Clean	`c1ccc2c(c1)C(=O)C=C(O2)c3ccc(cc3)C#N`
1V0 RCSB PDB	4L0T	Q9H2K2	267.2 Da LogP 3.37 TPSA 73.3	✓ Ro5	✓ Clean	`c1ccc2c(c1)C(=O)C=C(O2)c3ccc(cc3)[N+](=O)[O-]`
1V1 RCSB PDB	4L0V	Q9H2K2	256.7 Da LogP 4.11 TPSA 30.2	✓ Ro5	✓ Clean	`c1ccc2c(c1)C(=O)C=C(O2)c3ccc(cc3)Cl`
1V4 RCSB PDB	4L2G	Q9H2K2	240.2 Da LogP 3.60 TPSA 30.2	✓ Ro5	✓ Clean	`c1ccc(cc1)C2=CC(=O)c3cc(ccc3O2)F`
1V8 RCSB PDB	4L2K	Q9H2K2	266.3 Da LogP 3.19 TPSA 48.7	✓ Ro5	✓ Clean	`c1ccc2c(c1)C(=O)C=C(O2)c3ccc4c(c3)OCO4`
1VF RCSB PDB	4L32	Q9H2K2	348.4 Da LogP 2.85 TPSA 53.8	✓ Ro5	✓ Clean	`CN1CCN(CC1)C(=O)c2ccc(cc2)C3=CC(=O)c4ccccc4O3`
1VG RCSB PDB	4L34	Q9H2K2	290.3 Da LogP 2.64 TPSA 84.7	✓ Ro5	✓ Clean	`c1ccc2c(c1)C(=O)C=C(O2)c3ccc(cc3)c4[nH]nnn4`
20B RCSB PDB	4HLG	Q9H2K2	238.2 Da LogP 3.17 TPSA 50.4	✓ Ro5	✓ Clean	`c1ccc2c(c1)C(=O)C=C(O2)c3cccc(c3)O`
20D RCSB PDB	4HLH	Q9H2K2	240.2 Da LogP 3.60 TPSA 30.2	✓ Ro5	✓ Clean	`c1ccc2c(c1)C(=O)C=C(O2)c3ccc(cc3)F`
25A RCSB PDB	6M11	A5H025	1005.6 Da LogP -3.50 TPSA 495.7	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
25F RCSB PDB	4BU7	Q9H2K2	301.1 Da LogP 3.35 TPSA 45.8	✓ Ro5	✓ Clean	`c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)Br`
27F RCSB PDB	4BU8	Q9H2K2	247.3 Da LogP 2.46 TPSA 69.5	✓ Ro5	✓ Clean	`c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)C#N`
28C RCSB PDB	4M7B	Q9H2K2	269.3 Da LogP 1.79 TPSA 75.3	✓ Ro5	✓ Clean	`Cc1cc(c2nncn2n1)NCCc3ccc(cc3)O`
29F RCSB PDB	4BUD	Q9H2K2	278.4 Da LogP 3.89 TPSA 45.8	✓ Ro5	✓ Clean	`CC(C)(C)c1ccc(cc1)C2=Nc3ccccc3C(=O)N2`
2C6 RCSB PDB	4MSG	O95271	475.6 Da LogP 4.30 TPSA 113.8	✓ Ro5	✓ Clean	`c1ccc(cc1)c2nnc(o2)C3CCC(CC3)NC(=O)CCSC4=Nc5ccc…`
2D6 RCSB PDB	4MT9	O95271	448.5 Da LogP 3.78 TPSA 107.9	✓ Ro5	✓ Clean	`c1ccc2c(c1)C(=O)NC(=N2)SCCC(=O)NC3CCC(CC3)Oc4cc…`
2GU RCSB PDB	4N3R	O95271	455.5 Da LogP 4.89 TPSA 110.0	✓ Ro5	✓ Clean	`CC1(CC(=O)Nc2c1ccc(c2)NC(=O)c3cc(ccc3F)c4ccc5c(…`
2GY RCSB PDB	4N4V	O95271	443.6 Da LogP 5.12 TPSA 94.2	1 viol.	✓ Clean	`CC1([C@@H](N(C(=O)O1)C2CCC(CC2)c3cc(c(nc3)N)c4n…`
2ZI RCSB PDB	4UFU	Q9H2K2	304.3 Da LogP 3.92 TPSA 45.8	✓ Ro5	✓ Clean	`Cc1cccc2c1N=C(NC2=O)c3ccc(cc3)C(F)(F)F`
31F RCSB PDB	4BUT	Q9H2K2	301.3 Da LogP 1.24 TPSA 105.9	✓ Ro5	✓ Clean	`c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)S(=O)(=O)N`
32F RCSB PDB	4BUS	Q9H2K2	296.3 Da LogP 2.05 TPSA 92.3	✓ Ro5	✓ Clean	`c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)OCC(=O)O`
32X RCSB PDB	4PNQ	Q9H2K2	160.2 Da LogP 1.04 TPSA 55.4	✓ Ro5	✓ Clean	`c1cc2c(c(c1)N)CC=NC2=O`
32Y RCSB PDB	4PNS	Q9H2K2	287.1 Da LogP 1.98 TPSA 56.2	✓ Ro5	✓ Clean	`c1cc2c(c(c1N)I)C=CC(=O)O2`
32Z RCSB PDB	4TK0	Q9H2K2	302.4 Da LogP 2.62 TPSA 41.6	✓ Ro5	✓ Clean	`c1cc2c(c(c1)OCCCCN3CCCCC3)CCNC2=O`
33C RCSB PDB	4TKF	Q9H2K2	411.5 Da LogP 4.02 TPSA 79.4	✓ Ro5	✓ Clean	`c1cc2cccnc2c(c1)NC(=O)c3ccc(cc3)N4C(=O)[C@@H]5[…`
33E RCSB PDB	4TKI	Q9H2K2	292.0 Da LogP 1.30 TPSA 86.2	✓ Ro5	✓ Clean	`c1cc(c(cc1C(=O)N)[N+](=O)[O-])I`
355 RCSB PDB	4TOS	O95271	563.7 Da LogP 3.65 TPSA 107.5	1 viol.	✓ Clean	`CC1=CC=CC2=NC(=CC(=O)N12)CN3c4ccccc4C(=O)N(C3=O…`
3AB RCSB PDB	4PML	Q9H2K2	136.2 Da LogP 0.37 TPSA 69.1	✓ Ro5	✓ Clean	`c1cc(cc(c1)N)C(=O)N`
3GN RCSB PDB	4TJY	Q9H2K2	244.3 Da LogP 1.26 TPSA 83.8	✓ Ro5	✓ Clean	`C[C@]1(CCCN1)c2[nH]c3c(cccc3n2)C(=O)N`
3J1 RCSB PDB	4W5S	O95271	332.4 Da LogP 2.48 TPSA 83.8	✓ Ro5	✓ Clean	`Cn1cc(cn1)c2ccc(cc2)C3=Nc4c(cccc4C(=O)N3)CO`
3J5 RCSB PDB	4W6E	O95271	455.6 Da LogP 3.59 TPSA 85.3	✓ Ro5	✓ Clean	`Cc1cc(ncc1c2ccc(cc2)C3=Nc4c(cccc4C(=O)N3)CO)N5C…`
431 RCSB PDB	4HLK	Q9H2K2	236.3 Da LogP 3.77 TPSA 30.2	✓ Ro5	✓ Clean	`Cc1ccc(cc1)C2=CC(=O)c3ccccc3O2`
495 RCSB PDB	4J1Z	Q9H2K2	180.6 Da LogP 1.58 TPSA 45.8	✓ Ro5	✓ Clean	`c1ccc2c(c1)C(=O)NN=C2Cl`
4XP RCSB PDB	5BXO	Q9H2K2	206.3 Da LogP 0.12 TPSA 61.4	✓ Ro5	✓ Clean	`Cn1cc(nn1)CCCc2cn(nn2)C`
4XQ RCSB PDB	5BXU	Q9H2K2	290.4 Da LogP 2.65 TPSA 61.4	✓ Ro5	✓ Clean	`CCCn1cc(nn1)CCCCCc2cn(nn2)CCC`
59B RCSB PDB	5DCZ	Q9H2K2	375.4 Da LogP 1.89 TPSA 97.5	✓ Ro5	✓ Clean	`c1ccc2c(c1)nc(c3n2nnn3)Nc4ccc(cc4)C(=O)N5CCOCC5`
5N8 RCSB PDB	5EBT	O95271	504.4 Da LogP 3.72 TPSA 96.8	1 viol.	✓ Clean	`C[C@H]1Cn2c(nnc2C(F)(F)F)CN1C(=O)c3cccc(c3)C(C4…`
5NN RCSB PDB	4UVZ	Q9H2K2	236.3 Da LogP 2.78 TPSA 58.9	✓ Ro5	✓ Clean	`c1ccc(cc1)C2=Cc3c(cccc3N)C(=O)N2`
5WW RCSB PDB	4UVO	Q9H2K2	266.3 Da LogP 2.79 TPSA 68.1	✓ Ro5	✓ Clean	`COc1ccc(cc1)C2=Cc3c(cccc3N)C(=O)N2`
8IR RCSB PDB	5AEH	Q9H2K2	458.9 Da LogP 5.37 TPSA 84.4	1 viol.	✓ Clean	`COc1ccc(cc1)C(=O)Nc2ccc(cc2)C(=O)N(c3ccccc3Cl)c…`
91F RCSB PDB	4BUA	Q9H2K2	268.3 Da LogP 3.31 TPSA 45.8	✓ Ro5	✓ Clean	`CSc1ccc(cc1)C2=Nc3ccccc3C(=O)N2`
97E RCSB PDB	5NSP	Q9H2K2	490.9 Da LogP 4.55 TPSA 118.1	✓ Ro5	✓ Clean	`c1ccc(c(c1)n2c(nnc2c3ccncn3)c4ccc(cc4)N5c6ccc(c…`
97H RCSB PDB	5NT0	Q9H2K2	237.3 Da LogP 2.17 TPSA 71.8	✓ Ro5	✓ Clean	`c1ccc2c(c1)C(=O)NC(=N2)c3cccc(c3)N`
97K RCSB PDB	5NSX	Q9H2K2	262.3 Da LogP 2.47 TPSA 74.4	✓ Ro5	✓ Clean	`c1ccc2c(c1)C(=O)NC(=N2)c3ccc4c(c3)c[nH]n4`
97Z RCSB PDB	5NT4	Q9H2K2	307.4 Da LogP 2.43 TPSA 58.2	✓ Ro5	✓ Clean	`c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)N4CCOCC4`
9A8 RCSB PDB	5NUT	Q9H2K2	280.3 Da LogP 3.38 TPSA 55.0	✓ Ro5	✓ Clean	`CC(C)Oc1ccc(cc1)C2=Nc3ccccc3C(=O)N2`
9AN RCSB PDB	5NVC	Q9H2K2	238.2 Da LogP 2.30 TPSA 66.0	✓ Ro5	✓ Clean	`c1ccc2c(c1)C(=O)NC(=N2)c3cccc(c3)O`
9AQ RCSB PDB	5NVE	Q9H2K2	266.3 Da LogP 2.99 TPSA 55.0	✓ Ro5	✓ Clean	`CCOc1ccc(cc1)C2=Nc3ccccc3C(=O)N2`
9AW RCSB PDB	5NVF	Q9H2K2	299.3 Da LogP 3.65 TPSA 58.6	✓ Ro5	✓ Clean	`c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)c4ccccn4`
9B2 RCSB PDB	5NVH	Q9H2K2	305.4 Da LogP 3.58 TPSA 49.0	✓ Ro5	✓ Clean	`c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)N4CCCCC4`
9C5 RCSB PDB	5NWB	Q9H2K2	295.3 Da LogP 2.02 TPSA 69.2	✓ Ro5	✓ Clean	`CN(CCO)c1ccc(cc1)C2=Nc3ccccc3C(=O)N2`
9C8 RCSB PDB	5NWD	Q9H2K2	293.4 Da LogP 3.44 TPSA 49.0	✓ Ro5	✓ Clean	`CCN(CC)c1ccc(cc1)C2=Nc3ccccc3C(=O)N2`
9CB RCSB PDB	5NWG	Q9H2K2	329.8 Da LogP 2.67 TPSA 69.2	✓ Ro5	✓ Clean	`CN(CCO)c1ccc(cc1)C2=Nc3cc(ccc3C(=O)N2)Cl`
9CE RCSB PDB	5NWC	Q9H2K2	237.3 Da LogP 2.17 TPSA 71.8	✓ Ro5	✓ Clean	`c1ccc(c(c1)C2=Nc3ccccc3C(=O)N2)N`
9D5 RCSB PDB	5NXE	Q9H2K2	297.4 Da LogP 1.97 TPSA 64.6	✓ Ro5	✓ Clean	`CN(CCO)c1ccc(cc1)C2Nc3ccccc3C(=O)N2`
A63 RCSB PDB	4L10	Q9H2K2	252.3 Da LogP 3.47 TPSA 39.4	✓ Ro5	✓ Clean	`COc1ccc(cc1)C2=CC(=O)c3ccccc3O2`
A64 RCSB PDB	4BS4	Q9H2K2	264.3 Da LogP 4.58 TPSA 30.2	✓ Ro5	✓ Clean	`CC(C)c1ccc(cc1)C2=CC(=O)c3ccccc3O2`
A73 RCSB PDB	4KZU	Q9H2K2	301.1 Da LogP 4.22 TPSA 30.2	✓ Ro5	✓ Clean	`c1ccc2c(c1)C(=O)C=C(O2)c3ccc(cc3)Br`
A95 RCSB PDB	5ADQ	Q9H2K2	434.5 Da LogP 4.02 TPSA 89.8	✓ Ro5	✓ Clean	`COc1ccc(cc1)C2(CCOCC2)CNC(=O)c3ccc(cc3)NC(=O)c4…`
ACP RCSB PDB	4OAV	Q05823	505.2 Da LogP -1.52 TPSA 269.9	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
AGI RCSB PDB	4HKK	Q9H2K2	270.2 Da LogP 2.58 TPSA 90.9	✓ Ro5	✓ Clean	`c1cc(ccc1C2=CC(=O)c3c(cc(cc3O2)O)O)O`
AJ2 RCSB PDB	3W51	Q9H2K2	159.2 Da LogP 2.25 TPSA 33.1	✓ Ro5	✓ Clean	`Cc1cc(nc2c1cccc2)O`
AJ4 RCSB PDB	4IUE	Q9H2K2	253.3 Da LogP 3.64 TPSA 32.9	✓ Ro5	✓ Clean	`CC1=CC(=O)Nc2c1ccc(c2)c3ccccc3F`
AJ5 RCSB PDB	4J3L	Q9H2K2	370.8 Da LogP 3.53 TPSA 71.2	✓ Ro5	✓ Clean	`CC1=CC(=O)Nc2c1ccc(c2)c3ccc(cc3Cl)C(=O)NCCOC`
AJ6 RCSB PDB	4J21	Q9H2K2	284.7 Da LogP 3.74 TPSA 58.9	✓ Ro5	✓ Clean	`CC1=CC(=O)Nc2c1ccc(c2)c3ccc(cc3Cl)N`
AKG RCSB PDB	2Y0I	Q9H2K2	146.1 Da LogP -0.50 TPSA 91.7	✓ Ro5	✓ Clean	`C(CC(=O)O)C(=O)C(=O)O`
ANP RCSB PDB	4O1P	A5H025	506.2 Da LogP -2.06 TPSA 281.9	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
B49 RCSB PDB	6M11	A5H025	398.5 Da LogP 3.33 TPSA 77.2	✓ Ro5	✓ Clean	`CCN(CC)CCNC(=O)c1c(c([nH]c1C)/C=C\2/c3cc(ccc3NC…`
BJ4 RCSB PDB	4UI5	Q9H2K2	266.3 Da LogP 2.91 TPSA 55.0	✓ Ro5	✓ Clean	`Cc1ccc(cc1)C2=Nc3c(cccc3OC)C(=O)N2`
BPU RCSB PDB	3P0N	Q9H2K2	263.1 Da LogP 2.54 TPSA 37.3	✓ Ro5	✓ Clean	`c1cc2n(c1)-c3ccc(cc3NC2=O)Br`
BU3 RCSB PDB	5EBT	O95271	90.1 Da LogP -0.25 TPSA 40.5	✓ Ro5	✓ Clean	`C[C@H]([C@@H](C)O)O`
BWC RCSB PDB	6M13	A5H025	396.5 Da LogP 3.09 TPSA 77.2	✓ Ro5	✓ Clean	`Cc1c([nH]c(c1C(=O)NCCN2CCCC2)C)/C=C\3/c4cc(ccc4…`
CDJ RCSB PDB	4UVN	Q9H2K2	270.7 Da LogP 3.43 TPSA 58.9	✓ Ro5	✓ Clean	`c1cc2c(c(c1)N)C=C(NC2=O)c3ccc(cc3)Cl`
CNQ RCSB PDB	4TJU	Q9H2K2	283.7 Da LogP 3.05 TPSA 68.9	✓ Ro5	✓ Clean	`c1cc(c2c(c1)ncc(n2)c3ccc(cc3)Cl)C(=O)N`
DFL RCSB PDB	4KZQ	Q9H2K2	240.3 Da LogP 3.10 TPSA 46.5	✓ Ro5	✓ Clean	`c1ccc2c(c1)C(=O)C[C@H](O2)c3ccc(cc3)O`
DRL RCSB PDB	4PNL	Q9H2K2	182.2 Da LogP 0.87 TPSA 45.8	✓ Ro5	✓ Clean	`CC1=NC2=C(CSCC2)C(=O)N1`
E9L RCSB PDB	4UX4	Q9H2K2	251.3 Da LogP 1.18 TPSA 33.9	✓ Ro5	✓ Clean	`Cc1ccc(cc1)C2=NC(=O)C3=CC=C[NH+](C3=C2)C`
F35 RCSB PDB	4BUX	Q9H2K2	334.3 Da LogP 1.64 TPSA 95.2	✓ Ro5	✓ Clean	`c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)CN4C(=O)CNC4=O`
F36 RCSB PDB	4BUF	Q9H2K2	264.3 Da LogP 2.79 TPSA 62.8	✓ Ro5	✓ Clean	`CC(=O)c1ccc(cc1)C2=Nc3ccccc3C(=O)N2`
F37 RCSB PDB	4BUY	Q9H2K2	334.3 Da LogP 1.64 TPSA 103.9	✓ Ro5	✓ Clean	`C[C@@]1(C(=O)NC(=O)N1)c2ccc(cc2)C3=Nc4ccccc4C(=…`
F38 RCSB PDB	4BUU	Q9H2K2	315.4 Da LogP 1.38 TPSA 105.9	✓ Ro5	✓ Clean	`c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)CS(=O)(=O)N`
G1O RCSB PDB	4UVT	Q9H2K2	174.2 Da LogP 1.42 TPSA 58.9	✓ Ro5	✓ Clean	`CC1=CNC(=O)c2c1c(ccc2)N`
GN5 RCSB PDB	5AL1	Q9H2K2	281.4 Da LogP 3.23 TPSA 54.0	✓ Ro5	✓ Clean	`CC(C)(C)c1ccc(cc1)[C@H]2Nc3c(cccn3)C(=O)N2`
H2W RCSB PDB	4UVX	Q9H2K2	273.7 Da LogP 3.99 TPSA 32.9	✓ Ro5	✓ Clean	`c1cc2c(c(c1)F)C=C(NC2=O)c3ccc(cc3)Cl`
IQD RCSB PDB	4PNT	Q9H2K2	161.2 Da LogP 1.16 TPSA 49.7	✓ Ro5	✓ Clean	`c1cc2c(c(c1)O)CC=NC2=O`
IW8 RCSB PDB	4TOR	O95271	546.5 Da LogP 4.83 TPSA 79.7	1 viol.	✓ Clean	`CCN(c1cccc(c1)C)C(=O)C2CCN(CC2)S(=O)(=O)c3cc4c(…`
J60 RCSB PDB	6M12	A5H025	414.9 Da LogP 3.85 TPSA 77.2	✓ Ro5	✓ Clean	`CCN(CC)CCNC(=O)c1c(c([nH]c1C)\C=C/2\c3cc(ccc3NC…`
JPZ RCSB PDB	4PNN	Q9H2K2	146.1 Da LogP 0.92 TPSA 45.8	✓ Ro5	✓ Clean	`c1ccc2c(c1)C(=O)N=CN2`
JQF RCSB PDB	4BUE	Q9H2K2	321.4 Da LogP 3.57 TPSA 74.8	✓ Ro5	✓ Clean	`CC(C)CC(=O)Nc1ccc(cc1)C2=Nc3ccccc3C(=O)N2`
KC8 RCSB PDB	5OWS	Q9H2K2	320.4 Da LogP 2.12 TPSA 86.9	✓ Ro5	✓ Clean	`C[C@@]1(CNC(=O)N1)c2ccc(cc2)C3=Nc4ccccc4C(=O)N3`
KK6 RCSB PDB	7CE4	Q9H2K2	552.6 Da LogP 5.65 TPSA 94.8	2 viol.	✓ Clean	`COc1cc2c(cc1OC)ncnc2N3CCC(CC3)CN4Cc5ccccc5N(C4=…`
LU2 RCSB PDB	4HKN	Q9H2K2	286.2 Da LogP 2.28 TPSA 111.1	✓ Ro5	Alert	`c1cc(c(cc1C2=CC(=O)c3c(cc(cc3O2)O)O)O)O`
M3F RCSB PDB	3MHJ	Q9H2K2	278.2 Da LogP 3.40 TPSA 45.8	✓ Ro5	✓ Clean	`Cc1cc(nc2c1-c3ccccc3C(=O)N2)C(F)(F)F`
MYC RCSB PDB	7ELW	A5H025	318.2 Da LogP 1.69 TPSA 151.6	1 viol.	Alert	`c1c(cc(c(c1O)O)O)C2=C(C(=O)c3c(cc(cc3O2)O)O)O`
NCA RCSB PDB	3U9H	Q9H2K2	122.1 Da LogP 0.18 TPSA 56.0	✓ Ro5	✓ Clean	`c1cc(cnc1)C(=O)N`
NGJ RCSB PDB	4UVP	Q9H2K2	188.2 Da LogP 1.67 TPSA 58.9	✓ Ro5	✓ Clean	`CCC1=Cc2c(cccc2N)C(=O)N1`
NKI RCSB PDB	5AKW	Q9H2K2	258.7 Da LogP 3.19 TPSA 41.1	✓ Ro5	✓ Clean	`c1ccc2c(c1)C(=O)N[C@H](N2)c3ccc(cc3)Cl`
NNF RCSB PDB	3P0P	Q9H2K2	288.3 Da LogP 1.54 TPSA 52.2	✓ Ro5	✓ Clean	`CC1=CC(=O)NC(=N1)N2CCN(CC2)c3ccc(cc3)F`
NNL RCSB PDB	3P0Q	Q9H2K2	287.8 Da LogP 2.74 TPSA 55.1	✓ Ro5	✓ Clean	`Cc1cc(c2nncn2n1)NCCc3ccc(cc3)Cl`
NU1 RCSB PDB	4PNM	Q9H2K2	176.2 Da LogP 0.94 TPSA 66.0	✓ Ro5	✓ Clean	`CC1=Nc2c(cccc2O)C(=O)N1`
NYJ RCSB PDB	4UVW	Q9H2K2	249.3 Da LogP 3.81 TPSA 32.9	✓ Ro5	✓ Clean	`Cc1cccc2c1C(=C(NC2=O)c3ccccc3)C`
O53 RCSB PDB	5AL2	Q9H2K2	267.3 Da LogP 3.06 TPSA 54.0	✓ Ro5	✓ Clean	`CC(C)c1ccc(cc1)[C@H]2Nc3c(cccn3)C(=O)N2`
P34 RCSB PDB	3UH2	O95271	295.3 Da LogP 2.18 TPSA 65.2	✓ Ro5	✓ Clean	`CN(C)CC(=O)Nc1ccc2c(c1)-c3ccccc3C(=O)N2`
P4L RCSB PDB	3MHK	Q9H2K2	245.3 Da LogP 2.03 TPSA 58.9	✓ Ro5	✓ Clean	`c1ccnc(c1)c2nc3c(c(n2)O)CSCC3`
PE8 RCSB PDB	3TWR	Q9H2K2	370.4 Da LogP -0.91 TPSA 105.1	✓ Ro5	✓ Clean	`C(COCCOCCOCCOCCOCCOCCOCCO)O`
PUP RCSB PDB	4OAV	Q05823	520.3 Da LogP -3.47 TPSA 256.5	3 viol.	✓ Clean	`C1[C@@H]([C@@H]([C@H](O1)CO)OP(=O)(O)OC[C@@H]2[…`
R4E RCSB PDB	4UVS	Q9H2K2	230.3 Da LogP 2.84 TPSA 58.9	✓ Ro5	✓ Clean	`CCCCCC1=Cc2c(cccc2N)C(=O)N1`
RJN RCSB PDB	4UI4	Q9H2K2	385.4 Da LogP 4.02 TPSA 84.1	✓ Ro5	✓ Clean	`c1ccc(cc1)COC(=O)NCc2ccc(cc2)C3=Nc4ccccc4C(=O)N3`
SGW RCSB PDB	4UVY	Q9H2K2	285.7 Da LogP 3.86 TPSA 42.1	✓ Ro5	✓ Clean	`COc1cccc2c1C=C(NC2=O)c3ccc(cc3)Cl`
U1T RCSB PDB	4UVU	Q9H2K2	318.4 Da LogP 4.10 TPSA 36.1	✓ Ro5	✓ Clean	`Cc1cccc2c1C=C(NC2=O)c3ccc(cc3)CN4CCCC4`
UHB RCSB PDB	4BJ9	Q9H2K2	537.5 Da LogP -1.95 TPSA 201.1	2 viol.	✓ Clean	`c1cc2c(c(c1)NC(=O)CN3CCN(CC3)C(=O)[C@@H]4[C@H](…`
W8L RCSB PDB	4UVV	Q9H2K2	269.7 Da LogP 4.16 TPSA 32.9	✓ Ro5	✓ Clean	`Cc1cccc2c1C=C(NC2=O)c3ccc(cc3)Cl`
WLH RCSB PDB	5AL4	Q9H2K2	248.3 Da LogP 0.40 TPSA 52.2	✓ Ro5	✓ Clean	`CN1CCN(CC1)C2=NC3=C(CCCC3)C(=O)N2`
XAV RCSB PDB	3UH4	O95271	312.3 Da LogP 3.66 TPSA 46.0	✓ Ro5	✓ Clean	`c1cc(ccc1c2nc3c(c(n2)O)CSCC3)C(F)(F)F`

Experimental bioactivity from ChEMBL measured directly on this protein. Score = pchembl (−log Ki/IC₅₀; higher = more potent).

No ChEMBL bioactivity data found for this exact protein.

Bioactivity inferred from similar proteins in ChEMBL. Score = pchembl (−log Ki/IC₅₀; higher = more potent).

Ligand	UniProt (homolog)	pchembl	MW · LogP · TPSA	Lipinski	PAINS	SMILES
CHEMBL5989994 ChEMBL	O95271	10.35 ~0.0 nM	488.6 Da LogP 3.22 TPSA 136.4	✓ Ro5	✓ Clean	`N#Cc1ccc2c(c1)[nH]c(=O)n2[C@H]1CC[C@H](NC(=O)CC…`
CHEMBL6052143 ChEMBL	O95271	10.22 ~0.1 nM	484.0 Da LogP 3.61 TPSA 112.6	✓ Ro5	✓ Clean	`O=C(CSc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](n2c(…`
CHEMBL5880126 ChEMBL	O95271	10.19 ~0.1 nM	505.6 Da LogP 4.31 TPSA 123.0	1 viol.	✓ Clean	`COc1cccc(-c2nnc([C@H]3CC[C@H](NC(=O)CCSc4nc5ccc…`
CHEMBL6059393 ChEMBL	O95271	10.14 ~0.1 nM	505.6 Da LogP 4.31 TPSA 123.0	1 viol.	✓ Clean	`COc1ccc(-c2nnc([C@H]3CC[C@H](NC(=O)CCSc4nc5cccc…`
CHEMBL5766123 ChEMBL	O95271	10.05 ~0.1 nM	447.5 Da LogP 3.52 TPSA 113.8	✓ Ro5	✓ Clean	`O=C(CCSc1nc2ccccc2c(=O)[nH]1)N[C@H]1C[C@H](c2nn…`
CHEMBL5853920 ChEMBL	O95271	10.01 ~0.1 nM	456.5 Da LogP 4.74 TPSA 100.9	✓ Ro5	✓ Clean	`O=C(CCCc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](c2n…`
CHEMBL3110122 ChEMBL	O95271	10.00 ~0.1 nM	458.0 Da LogP 4.57 TPSA 84.1	✓ Ro5	✓ Clean	`O=C(CCSc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](Oc2…`
CHEMBL5818177 ChEMBL	O95271	9.97 ~0.1 nM	510.0 Da LogP 4.95 TPSA 113.8	1 viol.	✓ Clean	`O=C(CCSc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](c2n…`
CHEMBL5857702 ChEMBL	O95271	9.93 ~0.1 nM	484.0 Da LogP 3.61 TPSA 112.6	✓ Ro5	✓ Clean	`O=C(CSc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](n2c(…`
CHEMBL6040620 ChEMBL	O95271	9.90 ~0.1 nM	498.0 Da LogP 4.00 TPSA 112.6	✓ Ro5	✓ Clean	`O=C(CCSc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](n2c…`
CHEMBL402676 ChEMBL	Q05823	9.89 ~0.1 nM	1019.7 Da LogP -3.19 TPSA 495.7	3 viol.	✓ Clean	`Cc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)O[C@@H]4[…`
CHEMBL5912168 ChEMBL	O95271	9.89 ~0.1 nM	474.5 Da LogP 2.83 TPSA 136.4	✓ Ro5	✓ Clean	`N#Cc1ccc2c(c1)[nH]c(=O)n2[C@H]1CC[C@H](NC(=O)CS…`
CHEMBL6052029 ChEMBL	O95271	9.83 ~0.1 nM	493.6 Da LogP 4.44 TPSA 113.8	✓ Ro5	✓ Clean	`O=C(CCSc1nc2ccc(F)cc2c(=O)[nH]1)N[C@H]1CC[C@H](…`
CHEMBL5837720 ChEMBL	O95271	9.81 ~0.2 nM	528.0 Da LogP 5.09 TPSA 113.8	2 viol.	✓ Clean	`O=C(CCSc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](c2n…`
CHEMBL6057191 ChEMBL	O95271	9.79 ~0.2 nM	480.0 Da LogP 3.84 TPSA 112.6	✓ Ro5	✓ Clean	`O=C(CCCc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](n2c…`
CHEMBL5814332 ChEMBL	O95271	9.78 ~0.2 nM	452.6 Da LogP 3.51 TPSA 107.9	✓ Ro5	✓ Clean	`N#Cc1ccc(O[C@H]2CC[C@H](NC(=O)CCSc3nc4c(c(=O)[n…`
CHEMBL3110102 ChEMBL	O95271	9.75 ~0.2 nM	424.5 Da LogP 3.31 TPSA 97.0	✓ Ro5	✓ Clean	`O=C(CCSc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](Oc2…`
CHEMBL5910083 ChEMBL	O95271	9.73 ~0.2 nM	445.5 Da LogP 3.19 TPSA 112.6	✓ Ro5	✓ Clean	`O=C(CCCc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](n2c…`
CHEMBL5837355 ChEMBL	Q9H2K2	9.72 ~0.2 nM	421.5 Da LogP 2.35 TPSA 100.9	✓ Ro5	✓ Clean	`C[C@H](CC(=O)N1CCC(C(=O)c2cnn(C)c2)CC1)Cc1nc2cc…`
CHEMBL5964048 ChEMBL	O95271	9.71 ~0.2 nM	493.6 Da LogP 4.44 TPSA 113.8	✓ Ro5	✓ Clean	`O=C(CCSc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](c2n…`
CHEMBL3110103 ChEMBL	O95271	9.70 ~0.2 nM	458.0 Da LogP 4.57 TPSA 84.1	✓ Ro5	✓ Clean	`O=C(CCSc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](Oc2…`
CHEMBL3110104 ChEMBL	O95271	9.70 ~0.2 nM	448.5 Da LogP 3.78 TPSA 107.9	✓ Ro5	✓ Clean	`N#Cc1cccc(O[C@H]2CC[C@H](NC(=O)CCSc3nc4ccccc4c(…`
CHEMBL3110121 ChEMBL	O95271	9.70 ~0.2 nM	441.5 Da LogP 4.05 TPSA 84.1	✓ Ro5	✓ Clean	`O=C(CCSc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](Oc2…`
CHEMBL4098188 ChEMBL	Q9H2K2	9.70 ~0.2 nM	463.5 Da LogP 4.29 TPSA 116.8	✓ Ro5	✓ Clean	`O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ccc(C(=O)Nc2cccc…`
CHEMBL5855831 ChEMBL	Q9H2K2	9.68 ~0.2 nM	434.5 Da LogP 3.34 TPSA 88.1	✓ Ro5	✓ Clean	`Cn1cc(C(=O)C2CCN(C(=O)CC(C)(C)Cc3cc4ccccc4c(=O)…`
CHEMBL214603 ChEMBL	Q05823	9.62 ~0.2 nM	1179.6 Da LogP -2.96 TPSA 588.8	3 viol.	✓ Clean	`Cc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)O[C@@H]4[…`
CHEMBL6045415 ChEMBL	Q9H2K2	9.62 ~0.2 nM	420.5 Da LogP 2.95 TPSA 88.1	✓ Ro5	✓ Clean	`C[C@H](CC(=O)N1CCC(C(=O)c2cnn(C)c2)CC1)Cc1cc2cc…`
CHEMBL5781302 ChEMBL	O95271	9.57 ~0.3 nM	493.6 Da LogP 4.44 TPSA 113.8	✓ Ro5	✓ Clean	`O=C(CCSc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](c2n…`
CHEMBL5997825 ChEMBL	O95271	9.56 ~0.3 nM	510.0 Da LogP 4.93 TPSA 113.8	1 viol.	✓ Clean	`O=C(CCCc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](c2n…`
CHEMBL5785180 ChEMBL	O95271	9.54 ~0.3 nM	476.6 Da LogP 3.69 TPSA 126.7	✓ Ro5	✓ Clean	`O=C(CCSc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](c2n…`
CHEMBL3110105 ChEMBL	O95271	9.52 ~0.3 nM	483.0 Da LogP 4.44 TPSA 107.9	✓ Ro5	✓ Clean	`N#Cc1cc(O[C@H]2CC[C@H](NC(=O)CCSc3nc4ccccc4c(=O…`
CHEMBL4638701 ChEMBL	Q9H2K2	9.52 ~0.3 nM	494.6 Da LogP 2.66 TPSA 98.0	✓ Ro5	✓ Clean	`O=c1[nH]c(SCCN2CCN(CCSc3nc4ccccc4c(=O)[nH]3)CC2…`
CHEMBL3917693 ChEMBL	O95271	9.50 ~0.3 nM	484.6 Da LogP 4.50 TPSA 106.0	✓ Ro5	✓ Clean	`CC1(C)OC(=O)N([C@H]2CC[C@H](c3cnc4[nH]c(=O)n(-c…`
CHEMBL5834126 ChEMBL	Q9H2K2	9.49 ~0.3 nM	503.6 Da LogP 4.10 TPSA 109.4	1 viol.	✓ Clean	`COC(=O)c1ccc(C(=O)C2CCN(C(=O)CC(C)(C)Cc3nc4cccc…`
CHEMBL5868511 ChEMBL	O95271	9.44 ~0.4 nM	492.0 Da LogP 4.79 TPSA 113.8	✓ Ro5	✓ Clean	`O=C(CCCc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](c2n…`
CHEMBL6016605 ChEMBL	Q9H2K2	9.43 ~0.4 nM	435.5 Da LogP 2.74 TPSA 101.0	✓ Ro5	✓ Clean	`Cn1cc(C(=O)C2CCN(C(=O)CC(C)(C)Cc3nc4ccccc4c(=O)…`
CHEMBL3110106 ChEMBL	Q9H2K2	9.40 ~0.4 nM	483.0 Da LogP 4.44 TPSA 107.9	✓ Ro5	✓ Clean	`N#Cc1ccc(O[C@H]2CC[C@H](NC(=O)CCSc3nc4ccccc4c(=…`
CHEMBL6020594 ChEMBL	O95271	9.39 ~0.4 nM	447.5 Da LogP 3.52 TPSA 113.8	✓ Ro5	✓ Clean	`O=C(CCSc1nc2ccccc2c(=O)[nH]1)N[C@H]1C[C@@H](c2n…`
CHEMBL3817920 ChEMBL	Q05823	9.35 ~0.4 nM	1247.8 Da LogP -3.83 TPSA 569.1	3 viol.	✓ Clean	`Cc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COP(=O)(O)O[C@@H…`
CHEMBL5841231 ChEMBL	Q9H2K2	9.35 ~0.4 nM	449.6 Da LogP 3.39 TPSA 101.0	✓ Ro5	✓ Clean	`CC(C)n1cc(C(=O)C2CCN(C(=O)C[C@@H](C)Cc3nc4ccccc…`
CHEMBL5884709 ChEMBL	Q9H2K2	9.35 ~0.4 nM	475.5 Da LogP 3.70 TPSA 120.4	✓ Ro5	✓ Clean	`CC(C)(CC(=O)N1CCC(C(=O)c2ccc(C(=O)O)cc2)CC1)Cc1…`
CHEMBL6004737 ChEMBL	O95271	9.34 ~0.5 nM	458.5 Da LogP 3.53 TPSA 126.7	✓ Ro5	✓ Clean	`O=C(CCCc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](c2n…`
CHEMBL5870665 ChEMBL	O95271	9.33 ~0.5 nM	475.5 Da LogP 4.28 TPSA 113.8	✓ Ro5	✓ Clean	`O=C(CCCc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](c2n…`
CHEMBL4101890 ChEMBL	Q9H2K2	9.32 ~0.5 nM	428.5 Da LogP 3.49 TPSA 78.8	✓ Ro5	✓ Clean	`Cc1cc(N2C[C@@H](C)N[C@@H](C)C2)ncc1-c1ccc(-c2nc…`
CHEMBL4458129 ChEMBL	Q9H2K2	9.30 ~0.5 nM	312.3 Da LogP 3.27 TPSA 66.0	✓ Ro5	✓ Clean	`Cc1cc(F)cc2c(=O)[nH]c(-c3ccc(C(C)(C)O)cc3)nc12`
CHEMBL5853977 ChEMBL	O95271	9.30 ~0.5 nM	487.6 Da LogP 4.15 TPSA 123.0	✓ Ro5	✓ Clean	`COc1cccc(-c2nnc([C@H]3CC[C@H](NC(=O)CCCc4nc5ccc…`
CHEMBL6047257 ChEMBL	Q9H2K2	9.30 ~0.5 nM	489.6 Da LogP 3.79 TPSA 109.4	✓ Ro5	✓ Clean	`COC(=O)c1cccc(C(=O)C2CCN(C(=O)CC(C)(C)Cc3nc4ccc…`
CHEMBL5913250 ChEMBL	O95271	9.28 ~0.5 nM	465.9 Da LogP 3.45 TPSA 112.6	✓ Ro5	✓ Clean	`O=C(CCc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](n2c(…`
CHEMBL5923633 ChEMBL	Q9H2K2	9.28 ~0.5 nM	449.6 Da LogP 2.98 TPSA 100.9	✓ Ro5	✓ Clean	`CC(C)[C@H](CC(=O)N1CCC(C(=O)c2cnn(C)c2)CC1)Cc1n…`
CHEMBL6009667 ChEMBL	O95271	9.28 ~0.5 nM	475.5 Da LogP 4.28 TPSA 113.8	✓ Ro5	✓ Clean	`O=C(CCCc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](c2n…`
CHEMBL6065828 ChEMBL	O95271	9.28 ~0.5 nM	463.6 Da LogP 3.37 TPSA 100.9	✓ Ro5	✓ Clean	`CC(C)C[C@@H](CC(=O)N1CCC(C(=O)c2cnn(C)c2)CC1)Cc…`
CHEMBL5986866 ChEMBL	O95271	9.26 ~0.5 nM	492.0 Da LogP 4.79 TPSA 113.8	✓ Ro5	✓ Clean	`O=C(CCCc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](c2n…`
CHEMBL6023848 ChEMBL	Q9H2K2	9.26 ~0.5 nM	475.5 Da LogP 3.62 TPSA 120.4	✓ Ro5	✓ Clean	`Cc1cccc2c(=O)[nH]c(C[C@H](C)CC(=O)N3CCC(C(=O)c4…`
CHEMBL5744891 ChEMBL	O95271	9.25 ~0.6 nM	487.6 Da LogP 4.15 TPSA 123.0	✓ Ro5	✓ Clean	`COc1ccc(-c2nnc([C@H]3CC[C@H](NC(=O)CCCc4nc5cccc…`
CHEMBL5764831 ChEMBL	Q9H2K2	9.25 ~0.6 nM	489.6 Da LogP 3.79 TPSA 109.4	✓ Ro5	✓ Clean	`COC(=O)c1ccc(C(=O)C2CCN(C(=O)CC(C)(C)Cc3nc4cccc…`
CHEMBL5758459 ChEMBL	Q9H2K2	9.21 ~0.6 nM	489.6 Da LogP 4.01 TPSA 120.4	✓ Ro5	✓ Clean	`Cc1cc(C(=O)C2CCN(C(=O)CC(C)(C)Cc3nc4ccccc4c(=O)…`
CHEMBL6064168 ChEMBL	O95271	9.21 ~0.6 nM	448.5 Da LogP 3.12 TPSA 95.6	✓ Ro5	✓ Clean	`COc1ccc(C(=O)C2CCN(C(=O)N(C)CCc3nc4ccccc4c(=O)[…`
CHEMBL5979326 ChEMBL	Q9H2K2	9.20 ~0.6 nM	489.6 Da LogP 3.71 TPSA 109.4	✓ Ro5	✓ Clean	`COC(=O)c1cccc(C(=O)C2CCN(C(=O)C[C@@H](C)Cc3nc4c…`
CHEMBL405496 ChEMBL	Q05823	9.17 ~0.7 nM	1179.6 Da LogP -2.96 TPSA 588.8	3 viol.	✓ Clean	`Cc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)…`
CHEMBL384725 ChEMBL	Q05823	9.15 ~0.7 nM	1019.7 Da LogP -3.19 TPSA 495.7	3 viol.	✓ Clean	`Cc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](…`
CHEMBL4567515 ChEMBL	Q9H2K2	9.15 ~0.7 nM	373.9 Da LogP 3.93 TPSA 57.8	✓ Ro5	✓ Clean	`Cc1cc(F)cc2c(=O)[nH]c(-c3ccc(C4CCNCC4)cc3)nc12.…`
CHEMBL5782285 ChEMBL	Q9H2K2	9.14 ~0.7 nM	420.5 Da LogP 2.95 TPSA 88.1	✓ Ro5	✓ Clean	`C[C@@H](CC(=O)N1CCC(C(=O)c2cnn(C)c2)CC1)Cc1cc2c…`
CHEMBL6026967 ChEMBL	O95271	9.11 ~0.8 nM	456.5 Da LogP 2.62 TPSA 127.6	✓ Ro5	✓ Clean	`N#Cc1ccc2c(c1)[nH]c(=O)n2C1CCN(C(=O)CCCc2nc3ccc…`
CHEMBL5864147 ChEMBL	Q9H2K2	9.08 ~0.8 nM	434.5 Da LogP 2.78 TPSA 104.4	✓ Ro5	✓ Clean	`COc1ccc(C(=O)C2CCN(C(=O)NCCc3nc4ccccc4c(=O)[nH]…`
CHEMBL5943508 ChEMBL	O95271	9.06 ~0.9 nM	456.5 Da LogP 2.62 TPSA 127.6	✓ Ro5	✓ Clean	`N#Cc1cccc2c1[nH]c(=O)n2C1CCN(C(=O)CCCc2nc3ccccc…`
CHEMBL6041918 ChEMBL	Q9H2K2	9.06 ~0.9 nM	503.6 Da LogP 4.32 TPSA 120.4	1 viol.	✓ Clean	`Cc1cc(C(=O)C2CCN(C(=O)CC(C)(C)Cc3nc4c(C)cccc4c(…`
CHEMBL427600 ChEMBL	Q05921	9.05 ~0.9 nM	1414.8 Da LogP -4.20 TPSA 697.1	3 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O[C@@H]2[…`
CHEMBL5199558 ChEMBL	Q9H2K2	9.05 ~0.9 nM	282.3 Da LogP 2.83 TPSA 57.5	✓ Ro5	✓ Clean	`Cc1ccc2c(=O)[nH]c(-c3ccc(C(C)(C)O)cc3)cn12`
CHEMBL5274873 ChEMBL	Q9H2K2	9.05 ~0.9 nM	283.3 Da LogP 2.23 TPSA 70.4	✓ Ro5	✓ Clean	`Cc1ccc2c(=O)[nH]c(-c3ccc(C(C)(C)O)cc3)nn12`
CHEMBL2381942 ChEMBL	O95271	9.00 ~1.0 nM	430.5 Da LogP 4.66 TPSA 91.1	✓ Ro5	✓ Clean	`CC1(C)OC(=O)N([C@H]2CC[C@H](n3c(=O)[nH]c4cc(C#N…`
CHEMBL2381946 ChEMBL	O95271	9.00 ~1.0 nM	448.5 Da LogP 4.80 TPSA 91.1	✓ Ro5	✓ Clean	`CC1(C)OC(=O)N([C@H]2CC[C@H](n3c(=O)[nH]c4c(F)c(…`
CHEMBL3110118 ChEMBL	O95271	9.00 ~1.0 nM	489.6 Da LogP 4.69 TPSA 113.8	✓ Ro5	✓ Clean	`O=C(CCCSc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](c2…`
CHEMBL3912956 ChEMBL	O95271	9.00 ~1.0 nM	467.6 Da LogP 5.81 TPSA 73.1	1 viol.	✓ Clean	`CC1(C)OC(=O)N([C@H]2CC[C@@H](c3cnc4ccn(-c5ncccn…`
CHEMBL3966355 ChEMBL	Q9H2K2	9.00 ~1.0 nM	506.6 Da LogP 2.11 TPSA 104.8	1 viol.	✓ Clean	`COc1ccc2c(c1)CC1(CCN(CC(=O)N(Cc3nc4c(c(=O)[nH]3…`
CHEMBL5787592 ChEMBL	O95271	9.00 ~1.0 nM	465.9 Da LogP 3.45 TPSA 112.6	✓ Ro5	✓ Clean	`O=C(CCc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](n2c(…`
CHEMBL5812628 ChEMBL	Q9H2K2	9.00 ~1.0 nM	489.6 Da LogP 3.71 TPSA 109.4	✓ Ro5	✓ Clean	`COC(=O)c1cccc(C(=O)C2CCN(C(=O)C[C@H](C)Cc3nc4c(…`
CHEMBL5968355 ChEMBL	Q9H2K2	9.00 ~1.0 nM	433.5 Da LogP 2.49 TPSA 101.0	✓ Ro5	✓ Clean	`Cn1cc(C(=O)C2CCN(C(=O)CC3(Cc4nc5ccccc5c(=O)[nH]…`
CHEMBL6033807 ChEMBL	O95271	8.98 ~1.0 nM	465.0 Da LogP 4.28 TPSA 107.9	✓ Ro5	✓ Clean	`N#Cc1ccc(O[C@H]2CC[C@H](NC(=O)CCCc3nc4ccccc4c(=…`
CHEMBL4095003 ChEMBL	Q9H2K2	8.96 ~1.1 nM	468.9 Da LogP 4.01 TPSA 118.1	✓ Ro5	✓ Clean	`N#Cc1ccc2c(c1)[nH]c(=O)n2[C@H]1C[C@H](c2nnc(-c3…`
CHEMBL424746 ChEMBL	Q05921	8.89 ~1.3 nM	1414.8 Da LogP -4.20 TPSA 697.1	3 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O[C@@H]2[…`
CHEMBL5968107 ChEMBL	O95271	8.89 ~1.3 nM	499.5 Da LogP 3.77 TPSA 103.8	✓ Ro5	✓ Clean	`O=C(CCCc1nc2ccccc2c(=O)[nH]1)N1CCC(n2c(=O)[nH]c…`
CHEMBL5957994 ChEMBL	O95271	8.87 ~1.3 nM	465.9 Da LogP 3.41 TPSA 103.8	✓ Ro5	✓ Clean	`O=C(CCCc1nc2ccccc2c(=O)[nH]1)N1CCC(n2c(=O)[nH]c…`
CHEMBL4588170 ChEMBL	Q9H2K2	8.85 ~1.4 nM	294.4 Da LogP 3.13 TPSA 66.0	✓ Ro5	✓ Clean	`Cc1cccc2c(=O)[nH]c(-c3ccc(C(C)(C)O)cc3)nc12`
CHEMBL6065411 ChEMBL	O95271	8.84 ~1.4 nM	431.5 Da LogP 2.80 TPSA 112.6	✓ Ro5	✓ Clean	`O=C(CCc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](n2c(…`
CHEMBL3927399 ChEMBL	O95271	8.83 ~1.5 nM	485.4 Da LogP 4.94 TPSA 80.2	✓ Ro5	✓ Clean	`CC1(C)OC(=O)N([C@H]2CC[C@H](n3c(=O)[nH]c4cc(Br)…`
CHEMBL3110116 ChEMBL	O95271	8.82 ~1.5 nM	457.5 Da LogP 4.14 TPSA 113.8	✓ Ro5	✓ Clean	`O=C(CCCc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](c2n…`
CHEMBL4551200 ChEMBL	Q9H2K2	8.82 ~1.5 nM	356.4 Da LogP 3.28 TPSA 75.2	✓ Ro5	✓ Clean	`Cc1cc(F)cc2c(=O)[nH]c(-c3ccc(C(C)(C)OCCO)cc3)nc…`
CHEMBL5279709 ChEMBL	Q9H2K2	8.82 ~1.5 nM	300.4 Da LogP 3.19 TPSA 66.0	✓ Ro5	✓ Clean	`Cc1csc2c(=O)[nH]c(-c3ccc(C(C)(C)O)cc3)nc12`
CHEMBL5814233 ChEMBL	O95271	8.82 ~1.5 nM	510.0 Da LogP 4.95 TPSA 113.8	1 viol.	✓ Clean	`O=C(CCSc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](c2n…`
CHEMBL3589282 ChEMBL	Q9H2K2	8.77 ~1.7 nM	270.3 Da LogP 2.43 TPSA 45.3	✓ Ro5	✓ Clean	`COc1ccc(-c2cc3c(c(=O)[nH]2)CCCN3C)cc1`
CHEMBL5984636 ChEMBL	O95271	8.75 ~1.8 nM	416.5 Da LogP 2.47 TPSA 98.0	✓ Ro5	✓ Clean	`O=C(CCCc1nc2ccccc2c(=O)[nH]1)N1CCN(c2n[nH]c3ccc…`
CHEMBL4584689 ChEMBL	Q9H2K2	8.74 ~1.8 nM	352.4 Da LogP 2.79 TPSA 52.2	✓ Ro5	✓ Clean	`Cc1cc(F)cc2c(=O)[nH]c(-c3ccc(N4CCN(C)CC4)cc3)nc…`
CHEMBL5896291 ChEMBL	Q9H2K2	8.72 ~1.9 nM	421.5 Da LogP 2.35 TPSA 100.9	✓ Ro5	✓ Clean	`C[C@@H](CC(=O)N1CCC(C(=O)c2cnn(C)c2)CC1)Cc1nc2c…`
CHEMBL5941963 ChEMBL	O95271	8.71 ~1.9 nM	461.5 Da LogP 2.76 TPSA 113.1	✓ Ro5	✓ Clean	`COc1ccc2[nH]c(=O)n(C3CCN(C(=O)CCCc4nc5ccccc5c(=…`
1DY ChEMBL	Q9H2K2	8.70 ~2.0 nM	442.5 Da LogP 3.76 TPSA 113.2	✓ Ro5	✓ Clean	`COc1ccccc1NC(=O)c2ccc(cc2)NC(=O)CCC3=Nc4ccccc4C…`
CHEMBL1163094 ChEMBL	Q05921	8.70 ~2.0 nM	1128.7 Da LogP -0.67 TPSA 642.0	3 viol.	Alert	`[N-]=[N+]=Nc1nc2c(N)ncnc2n1C1OC(COP(=O)(O)O)C(O…`
CHEMBL2431805 ChEMBL	Q9H2K2	8.70 ~2.0 nM	312.3 Da LogP 3.25 TPSA 45.8	✓ Ro5	✓ Clean	`O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1CCSC2`
CHEMBL3099716 ChEMBL	Q9H2K2	8.70 ~2.0 nM	443.6 Da LogP 5.12 TPSA 94.2	1 viol.	✓ Clean	`CC1(C)OC(=O)N([C@H]2CC[C@H](c3cnc(N)c(-c4ncccn4…`
CHEMBL4098952 ChEMBL	O95271	8.70 ~2.0 nM	452.5 Da LogP 2.17 TPSA 117.3	✓ Ro5	✓ Clean	`O=C(c1ccc(Nc2nc3ccccc3n3nnnc23)cc1)N1CCN(c2ccnc…`
CHEMBL5901131 ChEMBL	Q9H2K2	8.70 ~2.0 nM	489.6 Da LogP 4.01 TPSA 120.4	✓ Ro5	✓ Clean	`Cc1cccc2c(=O)[nH]c(CC(C)(C)CC(=O)N3CCC(C(=O)c4c…`

Proposed virtual-screening candidates from ZINC. Score = Tanimoto similarity to a known binder (0–1; higher = more similar).

Ligand	Tanimoto	MW · LogP · TPSA	Lipinski	PAINS	SMILES
ZINC100492196 ZINC	1.000	409.4 Da LogP 3.80 TPSA 79.4	✓ Ro5	✓ Clean	`O=C(Nc1cccc2cccnc12)c1ccc(N2C(=O)[C@@H]3[C@@H](…`
ZINC100492202 ZINC	1.000	409.4 Da LogP 3.80 TPSA 79.4	✓ Ro5	✓ Clean	`O=C(Nc1cccc2cccnc12)c1ccc(N2C(=O)[C@H]3[C@H]4C=…`
ZINC12501520 ZINC	1.000	458.5 Da LogP -0.88 TPSA 123.5	1 viol.	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC135411 ZINC	1.000	264.3 Da LogP 4.58 TPSA 30.2	✓ Ro5	✓ Clean	`CC(C)c1ccc(-c2cc(=O)c3ccccc3o2)cc1`
ZINC136154 ZINC	1.000	218.3 Da LogP 3.25 TPSA 40.5	✓ Ro5	✓ Clean	`Oc1ccc(Sc2ccc(O)cc2)cc1`
ZINC13673696 ZINC	1.000	398.5 Da LogP 3.33 TPSA 77.2	✓ Ro5	✓ Clean	`CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2/C(=O)Nc3ccc(F)…`
ZINC150196116 ZINC	1.000	298.3 Da LogP 2.08 TPSA 60.5	✓ Ro5	✓ Clean	`C[C@]12CCCN1Cc1n[nH]c(=O)c3cc(F)cc4[nH]c2c1c43`
ZINC1546076 ZINC	1.000	302.4 Da LogP 2.62 TPSA 41.6	✓ Ro5	✓ Clean	`O=C1NCCc2c(OCCCCN3CCCCC3)cccc21`
ZINC16193 ZINC	1.000	287.1 Da LogP 1.98 TPSA 56.2	✓ Ro5	✓ Clean	`Nc1ccc2oc(=O)ccc2c1I`
ZINC1857623622 ZINC	1.000	398.5 Da LogP 3.33 TPSA 77.2	✓ Ro5	✓ Clean	`CCN(CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(F)cc…`
ZINC196129219 ZINC	1.000	433.5 Da LogP 3.91 TPSA 79.8	✓ Ro5	✓ Clean	`COc1cc2ncnc(N3CCC(CN4Cc5ccccc5NC4=O)CC3)c2cc1OC`
ZINC205289852 ZINC	1.000	282.3 Da LogP 2.83 TPSA 57.5	✓ Ro5	✓ Clean	`Cc1ccc2c(=O)[nH]c(-c3ccc(C(C)(C)O)cc3)cn12`
ZINC2483738 ZINC	1.000	409.4 Da LogP 3.80 TPSA 79.4	✓ Ro5	✓ Clean	`O=C(Nc1cccc2cccnc12)c1ccc(N2C(=O)[C@H]3[C@H]4C=…`
ZINC254438551 ZINC	1.000	409.4 Da LogP 3.80 TPSA 79.4	✓ Ro5	✓ Clean	`O=C(Nc1cccc2cccnc12)c1ccc(N2C(=O)[C@@H]3[C@H]4C…`
ZINC25958 ZINC	1.000	323.4 Da LogP 2.98 TPSA 56.9	✓ Ro5	✓ Clean	`CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1`
ZINC33963533 ZINC	1.000	292.0 Da LogP 1.30 TPSA 86.2	✓ Ro5	✓ Clean	`NC(=O)c1ccc(I)c([N+](=O)[O-])c1`
ZINC36470974 ZINC	1.000	244.3 Da LogP 1.26 TPSA 83.8	✓ Ro5	✓ Clean	`C[C@@]1(c2nc3cccc(C(N)=O)c3[nH]2)CCCN1`
ZINC3874317 ZINC	1.000	318.2 Da LogP 1.69 TPSA 151.6	1 viol.	Alert	`O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12`
ZINC3874716 ZINC	1.000	414.5 Da LogP -0.90 TPSA 114.3	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC3964325 ZINC	1.000	398.5 Da LogP 3.33 TPSA 77.2	✓ Ro5	✓ Clean	`CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)…`
ZINC4283769 ZINC	1.000	238.3 Da LogP -0.96 TPSA 77.4	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCO`
ZINC43206370 ZINC	1.000	320.4 Da LogP 2.59 TPSA 72.9	✓ Ro5	✓ Clean	`NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12`
ZINC4521548 ZINC	1.000	282.3 Da LogP -0.95 TPSA 86.6	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCO`
ZINC49087983 ZINC	1.000	320.4 Da LogP 2.59 TPSA 72.9	✓ Ro5	✓ Clean	`NC(=O)c1cccc2cn(-c3ccc([C@H]4CCCNC4)cc3)nc12`
ZINC5127754 ZINC	1.000	298.4 Da LogP 3.24 TPSA 66.0	✓ Ro5	✓ Clean	`O=c1[nH]c(-c2cccc(O)c2)nc2sc3c(c12)CCCC3`
ZINC5178829 ZINC	1.000	326.4 Da LogP -0.93 TPSA 95.8	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCO`
ZINC5178830 ZINC	1.000	370.4 Da LogP -0.91 TPSA 105.1	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC57922 ZINC	1.000	240.3 Da LogP 3.10 TPSA 46.5	✓ Ro5	✓ Clean	`O=C1C[C@@H](c2ccc(O)cc2)Oc2ccccc21`
ZINC57923 ZINC	1.000	240.3 Da LogP 3.10 TPSA 46.5	✓ Ro5	✓ Clean	`O=C1C[C@H](c2ccc(O)cc2)Oc2ccccc21`
ZINC6831450 ZINC	1.000	280.4 Da LogP 3.84 TPSA 41.1	✓ Ro5	✓ Clean	`CC(C)(C)c1ccc([C@H]2NC(=O)c3ccccc3N2)cc1`
ZINC6831451 ZINC	1.000	280.4 Da LogP 3.84 TPSA 41.1	✓ Ro5	✓ Clean	`CC(C)(C)c1ccc([C@@H]2NC(=O)c3ccccc3N2)cc1`
ZINC72318110 ZINC	1.000	380.4 Da LogP 2.63 TPSA 88.5	✓ Ro5	✓ Clean	`Cn1ncnc1[C@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@@H]…`
ZINC84610155 ZINC	1.000	244.3 Da LogP 1.26 TPSA 83.8	✓ Ro5	✓ Clean	`C[C@]1(c2nc3cccc(C(N)=O)c3[nH]2)CCCN1`
ZINC8610413 ZINC	1.000	263.1 Da LogP 2.54 TPSA 37.3	✓ Ro5	✓ Clean	`O=c1[nH]c2cc(Br)ccc2n2cccc12`
ZINC915717 ZINC	1.000	409.4 Da LogP 3.80 TPSA 79.4	✓ Ro5	✓ Clean	`O=C(Nc1cccc2cccnc12)c1ccc(N2C(=O)[C@H]3[C@@H]4C…`
ZINC95644684 ZINC	1.000	380.4 Da LogP 2.63 TPSA 88.5	✓ Ro5	✓ Clean	`Cn1ncnc1[C@@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@H]…`
ZINC95837048 ZINC	1.000	380.4 Da LogP 2.63 TPSA 88.5	✓ Ro5	✓ Clean	`Cn1ncnc1[C@@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@@H…`
ZINC95837050 ZINC	1.000	380.4 Da LogP 2.63 TPSA 88.5	✓ Ro5	✓ Clean	`Cn1ncnc1[C@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@H]1…`
ZINC97974638 ZINC	1.000	409.4 Da LogP 3.80 TPSA 79.4	✓ Ro5	✓ Clean	`O=C(Nc1cccc2cccnc12)c1ccc(N2C(=O)[C@@H]3[C@@H]4…`
ZINC46703258 ZINC	0.978	312.4 Da LogP 3.63 TPSA 66.0	✓ Ro5	✓ Clean	`O=c1[nH]c(-c2cccc(O)c2)nc2sc3c(c12)CCCCC3`
ZINC46702716 ZINC	0.956	284.3 Da LogP 2.85 TPSA 66.0	✓ Ro5	✓ Clean	`O=c1[nH]c(-c2cccc(O)c2)nc2sc3c(c12)CCC3`
ZINC3871401 ZINC	0.927	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](…`
ZINC3871402 ZINC	0.927	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]…`
ZINC3871403 ZINC	0.927	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](…`
ZINC3871404 ZINC	0.927	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]…`
ZINC4096223 ZINC	0.927	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](…`
ZINC1568931 ZINC	0.897	208.3 Da LogP 2.74 TPSA 46.5	✓ Ro5	✓ Clean	`CCCCCOC(=O)c1ccc(O)cc1`
ZINC6804364 ZINC	0.896	413.9 Da LogP 4.58 TPSA 78.9	✓ Ro5	✓ Clean	`COc1ccc(-n2c(C)nnc2SCc2nc(-c3ccc(Cl)cc3)no2)cc1`
ZINC6804369 ZINC	0.896	413.9 Da LogP 4.58 TPSA 78.9	✓ Ro5	✓ Clean	`COc1ccc(-c2noc(CSc3nnc(C)n3-c3ccc(Cl)cc3)n2)cc1`
ZINC1062190 ZINC	0.894	379.4 Da LogP 3.93 TPSA 78.9	✓ Ro5	✓ Clean	`COc1ccc(-c2noc(CSc3nnc(C)n3-c3ccccc3)n2)cc1`

PDB and ChEMBL records on this protein are shown in full. ChEMBL records from similar proteins are capped at the top 100 per protein (by pchembl) and ZINC at the top 50 (Tanimoto ≥ 0.5). ADME columns are descriptor-based screening flags, not experimental toxicity results.

Cross-references

External database identifiers for this protein, its structures, ligands, and metabolic reactions.

Sequence

UniProt A0A0H3H4C6

Chemistry

ChEMBL CHEMBL5989994 ChEMBL CHEMBL6052143 ChEMBL CHEMBL5880126 ChEMBL CHEMBL6059393 ChEMBL CHEMBL5766123 ChEMBL CHEMBL5853920 ChEMBL CHEMBL3110122 ChEMBL CHEMBL5818177 ChEMBL CHEMBL5857702 ChEMBL CHEMBL6040620 ChEMBL CHEMBL402676 ChEMBL CHEMBL5912168 ChEMBL CHEMBL6052029 ChEMBL CHEMBL5837720 ChEMBL CHEMBL6057191 ChEMBL CHEMBL5814332 ChEMBL CHEMBL3110102 ChEMBL CHEMBL5910083 ChEMBL CHEMBL5837355 ChEMBL CHEMBL5964048 ChEMBL CHEMBL3110103 ChEMBL CHEMBL3110104 ChEMBL CHEMBL3110121 ChEMBL CHEMBL4098188 ChEMBL CHEMBL5855831 ChEMBL CHEMBL214603 ChEMBL CHEMBL6045415 ChEMBL CHEMBL5781302 ChEMBL CHEMBL5997825 ChEMBL CHEMBL5785180 ChEMBL CHEMBL3110105 ChEMBL CHEMBL4638701 ChEMBL CHEMBL3917693 ChEMBL CHEMBL5834126 ChEMBL CHEMBL5868511 ChEMBL CHEMBL6016605 ChEMBL CHEMBL3110106 ChEMBL CHEMBL6020594 ChEMBL CHEMBL3817920 ChEMBL CHEMBL5841231 ChEMBL CHEMBL5884709 ChEMBL CHEMBL6004737 ChEMBL CHEMBL5870665 ChEMBL CHEMBL4101890 ChEMBL CHEMBL4458129 ChEMBL CHEMBL5853977 ChEMBL CHEMBL6047257 ChEMBL CHEMBL5913250 ChEMBL CHEMBL5923633 ChEMBL CHEMBL6009667 ChEMBL CHEMBL6065828 ChEMBL CHEMBL5986866 ChEMBL CHEMBL6023848 ChEMBL CHEMBL5744891 ChEMBL CHEMBL5764831 ChEMBL CHEMBL5758459 ChEMBL CHEMBL6064168 ChEMBL CHEMBL5979326 ChEMBL CHEMBL405496 ChEMBL CHEMBL384725 ChEMBL CHEMBL4567515 ChEMBL CHEMBL5782285 ChEMBL CHEMBL6026967 ChEMBL CHEMBL5864147 ChEMBL CHEMBL5943508 ChEMBL CHEMBL6041918 ChEMBL CHEMBL427600 ChEMBL CHEMBL5199558 ChEMBL CHEMBL5274873 ChEMBL CHEMBL2381942 ChEMBL CHEMBL2381946 ChEMBL CHEMBL3110118 ChEMBL CHEMBL3912956 ChEMBL CHEMBL3966355 ChEMBL CHEMBL5787592 ChEMBL CHEMBL5812628 ChEMBL CHEMBL5968355 ChEMBL CHEMBL6033807 ChEMBL CHEMBL4095003 ChEMBL CHEMBL424746 ChEMBL CHEMBL5968107 ChEMBL CHEMBL5957994 ChEMBL CHEMBL4588170 ChEMBL CHEMBL6065411 ChEMBL CHEMBL3927399 ChEMBL CHEMBL3110116 ChEMBL CHEMBL4551200 ChEMBL CHEMBL5279709 ChEMBL CHEMBL5814233 ChEMBL CHEMBL3589282 ChEMBL CHEMBL5984636 ChEMBL CHEMBL4584689 ChEMBL CHEMBL5896291 ChEMBL CHEMBL5941963 ChEMBL 1DY ChEMBL CHEMBL1163094 ChEMBL CHEMBL2431805 ChEMBL CHEMBL3099716 ChEMBL CHEMBL4098952 ChEMBL CHEMBL5901131