KpATCC43816 Protein target profile

bacterial regulatory, gntR family protein

Accession: VK055_2111

Gene: AIK80717.1 3D evidence: AlphaFold DB model + ColabFold model Metabolism Not in network UniProt A0A0H3GJ88

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Length 483

Pocket druggability (P2Rank · AlphaFold DB model) 0.855

Direct ligand evidence 0 171 total records

Functional annotation 0 EC 6 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 0.85. Structure available AlphaFold DB model + ColabFold model Ligand evidence via structure/bioactivity 21 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 (%): 24.37 Lower values reduce human off-target concern.
Human E-value: 9e-09
Gut microbiome similarity: 0.6% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): N
DEG identity (%): 27.604 Higher values support similarity to known essential genes.

Structure confidence

ColabFold pLDDT: 92.83 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) 0.855

Structure A0A0H3GJ88

Pocket Pocket 1

Druggability (FPocket) 0.867

Structure A0A0H3GJ88

Pocket Pocket 24

ColabFold model

P2Rank 0.754 · Pocket 1

FPocket 0.651 · Pocket 4

Core conservation Accessory gene

Roary core

CoreCruncher accessory

Gut microbiome 30 / 4744 genomes with a hit

Prevalence 0.6%

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.

MNIPDEGFFTLLTQGMRNRTVETLQRALYHTLRDAILQGTLTARCRLPGSRVMAERLHLSRNTVNAALEQLALEGYLTRSRQGTQVAPLASCRQEAGQMPPVVLPERLQWLPAAMRRDSPTLAFTPGMPAVNYFPLPLWRRLMDNVLREDGSALLGYGEAAGDPLLREAIARHLALSRGIRCDIRQIVITEGALEGVNLCASLLTNPGDSVWLEEPGYLGARSGFQRAGLRVRGMAVDDEGMCIANGVAEPPRLIFTSPSHQYPCGSIMSAGRRLALVEYARRHGAWIVEDDYDSEFRHSGEPIPAMLGMVPDAPVVYLGTFSKTLFPALRIGFMVMPPALADAAQDAIGALLRGGHRAEQRALASFIEKGHYARHLAAMRRLYRKRQQQLREALAQEITVPCDVLGGGGGMHLTVAMEGVNDRTLAQQARQFQLAPAALSHFYLDPQRARSGLVLGYGNTSASRYLPALWTLNRLIAQHRRA

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

6 GO

Subcellular localization

Localization: Cytoplasmic

Gene Ontology (GO)

GO:0003824 Catalysis of a biochemical reaction at physiological temperatures. In biologically catalyzed reactions, the reactants are known as substrates, and the catalysts are naturally occurring macromolecular substances known as enzymes. Enzymes possess specific binding sites for substrates, and are usually composed wholly or largely of protein, but RNA that has catalytic activity (ribozyme) is often also regarded as enzymatic.
GO:0006355 Any process that modulates the frequency, rate or extent of cellular DNA-templated transcription.
GO:0003700 A transcription regulator activity that modulates transcription of gene sets via selective and non-covalent binding to a specific double-stranded genomic DNA sequence (sometimes referred to as a motif) within a cis-regulatory region. Regulatory regions include promoters (proximal and distal) and enhancers. Genes are transcriptional units, and include bacterial operons.
GO:0009058 A cellular process consisting of the biochemical pathways by which a living organism synthesizes chemical substances. This typically represents the energy-requiring part of metabolism in which simpler substances are transformed into more complex ones.
GO:0030170 Binding to pyridoxal 5' phosphate, 3-hydroxy-5-(hydroxymethyl)-2-methyl4-pyridine carboxaldehyde 5' phosphate, the biologically active form of vitamin B6.
GO:0003677 Any molecular function by which a gene product interacts selectively and non-covalently with DNA (deoxyribonucleic acid).

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

25 records

Show feature table

Start	End	DB	Term	Name
28	86	SMART	SM00345	gntr3
28	86	InterPro	IPR000524	Transcription regulator HTH, GntR
103	480	SUPERFAMILY	SSF53383	PLP-dependent transferases
103	480	InterPro	IPR015424	Pyridoxal phosphate-dependent transferase
13	97	Gene3D	G3DSA:1.10.10.10	-
13	97	InterPro	IPR036388	Winged helix-like DNA-binding domain superfamily
47	61	PRINTS	PR00035	GntR bacterial regulatory protein HTH signature
47	61	InterPro	IPR000524	Transcription regulator HTH, GntR
61	77	PRINTS	PR00035	GntR bacterial regulatory protein HTH signature
61	77	InterPro	IPR000524	Transcription regulator HTH, GntR
25	83	Pfam	PF00392	Bacterial regulatory proteins, gntR family
25	83	InterPro	IPR000524	Transcription regulator HTH, GntR
111	469	Gene3D	G3DSA:3.40.640.10	-
111	469	InterPro	IPR015421	Pyridoxal phosphate-dependent transferase, major domain
147	429	Pfam	PF00155	Aminotransferase class I and II
147	429	InterPro	IPR004839	Aminotransferase, class I/classII
23	90	SUPERFAMILY	SSF46785	Winged helix DNA-binding domain
23	90	InterPro	IPR036390	Winged helix DNA-binding domain superfamily
377	397	Coils	Coil	Coil
124	430	CDD	cd00609	AAT_like
19	477	PANTHER	PTHR46577	HTH-TYPE TRANSCRIPTIONAL REGULATORY PROTEIN GABR
22	89	ProSiteProfiles	PS50949	GntR-type HTH domain profile.
22	89	InterPro	IPR000524	Transcription regulator HTH, GntR
23	87	CDD	cd07377	WHTH_GntR
23	87	InterPro	IPR000524	Transcription regulator HTH, GntR

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

0.855

Likely same site as FPocket 24 4.7 Å 17 shared residues 77% of smaller site

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Surrounding area

Pocket 2 P2Rank #2

0.074

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Surrounding area

Pocket 3 P2Rank #3

0.065

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Surrounding area

Pocket 4 P2Rank #4

0.034

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Surrounding area

Pocket 5 P2Rank #5

0.032

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Surrounding area

Binding pockets · FPocket

Druggability (FPocket): high ≥ 0.7 · medium 0.4–0.69 · low < 0.4

Pocket 1 FPocket #24

0.867 Unusual size

Likely same site as P2Rank 1 4.7 Å 17 shared residues 77% of smaller site

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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

0.754

Likely same site as FPocket 4 2.3 Å 17 shared residues 81% of smaller site

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Surrounding area

Pocket 2 P2Rank #2

0.174

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Surrounding area

Pocket 3 P2Rank #3

0.09

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Surrounding area

Pocket 4 P2Rank #4

0.045

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Surrounding area

Pocket 5 P2Rank #5

0.044

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Surrounding area

Binding pockets · FPocket

Druggability (FPocket): high ≥ 0.7 · medium 0.4–0.69 · low < 0.4

Pocket 1 FPocket #4

0.651 Unusual size

Likely same site as P2Rank 1 2.3 Å 17 shared residues 81% of smaller site

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Surrounding area

Pocket 2 FPocket #34

0.283

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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_A0A0H3GJ88	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold VK055_2111	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.

171 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 121 records from similar proteins

Structural ligands 21 0 loaded crystals

Measured bioactivity 100 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

09M PDB via homolog 407.3 Da · LogP 1.87 · TPSA 154.1 Open detail RCSB PDB

0K5 PDB via homolog Detail RCSB PDB

0KE PDB via homolog Detail RCSB PDB

0L0 PDB via homolog Detail RCSB PDB

0LD 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
09M RCSB PDB	3UE8	Q8N5Z0	407.3 Da LogP 1.87 TPSA 154.1	✓ Ro5	✓ Clean	`Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=Cc3ccccc3N(C2=O)O…`
0K5 RCSB PDB	4GE7	Q8N5Z0	499.4 Da LogP 3.66 TPSA 163.4	✓ Ro5	✓ Clean	`Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=Cc3cc(ccc3N(C2=O)…`
0KE RCSB PDB	4GE4	Q8N5Z0	437.3 Da LogP 1.88 TPSA 163.4	✓ Ro5	✓ Clean	`Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=Cc3ccc(cc3N(C2=O)…`
0L0 RCSB PDB	4GE9	Q8N5Z0	527.5 Da LogP 3.47 TPSA 163.4	1 viol.	✓ Clean	`Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=Cc3cc(c(cc3N(C2=O…`
0LD RCSB PDB	4GEB	Q8N5Z0	473.4 Da LogP 2.05 TPSA 172.0	✓ Ro5	✓ Clean	`Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=Cc3cn(nc3N(C2=O)O…`
0X1 RCSB PDB	4GDY	Q8N5Z0	523.4 Da LogP 3.60 TPSA 171.3	1 viol.	✓ Clean	`Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=Cc3cc(ccc3N4C2=NN…`
3EE RCSB PDB	3WX9	O57946	207.2 Da LogP 0.50 TPSA 97.5	✓ Ro5	✓ Clean	`c1ccc(c(c1)C(=O)CC(=O)C(=O)O)N`
76U RCSB PDB	5T4K	P94426	366.3 Da LogP 1.00 TPSA 149.2	✓ Ro5	✓ Clean	`Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H](CCC(=O)O)CF)O`
7AR RCSB PDB	5TF5	Q8N5Z0	364.2 Da LogP 3.29 TPSA 74.7	✓ Ro5	✓ Clean	`c1ccc(cc1)C[C@H](C(=O)O)N2C(=O)c3cc(c(cc3C2=O)C…`
ABU RCSB PDB	5X03	P94426	103.1 Da LogP -0.19 TPSA 63.3	✓ Ro5	✓ Clean	`C(CC(=O)O)CN`
AKG RCSB PDB	3AOW	O57946	146.1 Da LogP -0.50 TPSA 91.7	✓ Ro5	✓ Clean	`C(CC(=O)O)C(=O)C(=O)O`
BF5 RCSB PDB	2XH1	Q8N5Z0	363.4 Da LogP -0.55 TPSA 105.3	✓ Ro5	✓ Clean	`C[C@H]1COC2=C3N1C=C(C(=C3CC(=C2N4CCN(CC4)N)F)O)…`
G9A RCSB PDB	3WX9	O57946	130.1 Da LogP 0.10 TPSA 74.6	✓ Ro5	✓ Clean	`C(/C=C/C(=O)O)C(=O)O`
KYA RCSB PDB	3AV7	O57946	189.2 Da LogP 1.64 TPSA 70.4	✓ Ro5	✓ Clean	`c1ccc2c(c1)c(cc(n2)C(=O)O)O`
KYN RCSB PDB	2R2N	Q8N5Z0	208.2 Da LogP 0.25 TPSA 106.4	✓ Ro5	✓ Clean	`c1ccc(c(c1)C(=O)C[C@@H](C(=O)O)N)N`
MVQ RCSB PDB	6T8Q	Q8N5Z0	453.6 Da LogP 2.57 TPSA 89.4	✓ Ro5	✓ Clean	`CN1C(=O)c2c(sc(n2)N3CCC[C@@H]3C(=O)NCc4ccccc4)N…`
MVT RCSB PDB	6T8P	Q8N5Z0	441.5 Da LogP 4.74 TPSA 72.0	✓ Ro5	✓ Clean	`CC(C)[C@@H](Cc1nnc(s1)NS(=O)(=O)c2cc(cc(c2)F)F)…`
N5F RCSB PDB	3CBF	Q72LL6	392.3 Da LogP 0.50 TPSA 186.5	1 viol.	✓ Clean	`Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H](CCCC(=O)O)C(=…`
PGU RCSB PDB	2ZYJ	Q72LL6	378.3 Da LogP 0.11 TPSA 186.5	1 viol.	✓ Clean	`Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H](CCC(=O)O)C(=O…`
PMP RCSB PDB	2R2N	Q8N5Z0	248.2 Da LogP 0.16 TPSA 125.9	✓ Ro5	✓ Clean	`Cc1c(c(c(cn1)COP(=O)(O)O)CN)O`
QL4 RCSB PDB	6UXZ	P94426	438.4 Da LogP 2.44 TPSA 158.8	✓ Ro5	✓ Clean	`Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@@H](CCC(=O)O)C…`

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
CHEMBL2347110 ChEMBL	Q8N5Z0	8.80 ~1.6 nM	298.3 Da LogP 1.89 TPSA 75.8	✓ Ro5	✓ Clean	`COc1cc2c(cc1Cc1ccccc1)C[C@H](N)C(=O)N2O`
CHEMBL2321943 ChEMBL	Q8N5Z0	8.78 ~1.7 nM	300.3 Da LogP 2.09 TPSA 85.0	✓ Ro5	✓ Clean	`COc1cc2c(cc1Oc1ccccc1)C[C@H](N)C(=O)N2O`
CHEMBL2347108 ChEMBL	Q8N5Z0	8.72 ~1.9 nM	244.3 Da LogP 0.48 TPSA 84.4	✓ Ro5	✓ Clean	`N[C@H]1Cc2cn(-c3ccccc3)nc2N(O)C1=O`
CHEMBL5837150 ChEMBL	Q8N5Z0	8.40 ~4.0 nM	481.5 Da LogP 3.80 TPSA 91.0	✓ Ro5	✓ Clean	`O=C(NCc1ccccc1)[C@H]1CCCN1c1nc2c(=O)[nH]c(C(F)(…`
CHEMBL6000301 ChEMBL	Q8N5Z0	8.36 ~4.4 nM	452.6 Da LogP 2.67 TPSA 83.4	✓ Ro5	✓ Clean	`Cn1c(N2CCCCC2)nc2sc(N3CCC[C@@H]3C(=O)NCc3ccccc3…`
CHEMBL5972208 ChEMBL	Q8N5Z0	8.33 ~4.7 nM	424.4 Da LogP 3.07 TPSA 127.1	✓ Ro5	✓ Clean	`Cc1noc(-c2nc3sc([C@H]4CCCN4C(=O)Oc4ccccc4)nc3c(…`
CHEMBL5995858 ChEMBL	Q8N5Z0	8.32 ~4.8 nM	501.5 Da LogP 2.76 TPSA 119.0	1 viol.	✓ Clean	`Cc1noc(-c2nc3sc(N4CCC[C@@H]4C(=O)NCc4ccccc4)nc3…`
CHEMBL5992336 ChEMBL	Q8N5Z0	8.31 ~4.9 nM	408.5 Da LogP 1.93 TPSA 84.5	✓ Ro5	✓ Clean	`Cn1ccn2c(=O)c3nc(N4CCC[C@@H]4C(=O)NCc4ccccc4)sc…`
CHEMBL3220810 ChEMBL	Q8N5Z0	8.29 ~5.1 nM	324.3 Da LogP 1.92 TPSA 95.2	✓ Ro5	✓ Clean	`COc1cccc(Oc2ccc3c(c2)CC(N)c2n[nH]c(=O)n2-3)c1`
CHEMBL5893418 ChEMBL	Q8N5Z0	8.27 ~5.4 nM	445.5 Da LogP 3.34 TPSA 80.1	✓ Ro5	✓ Clean	`Cn1c(-c2ccccc2)nc2sc(N3CCC[C@@H]3C(=O)NCc3ccccc…`
CHEMBL5847381 ChEMBL	Q8N5Z0	8.25 ~5.6 nM	496.5 Da LogP 3.21 TPSA 93.0	✓ Ro5	✓ Clean	`Cn1c(C(F)(F)c2ccccn2)nc2sc(N3CCC[C@@H]3C(=O)NCc…`
CHEMBL5911861 ChEMBL	Q8N5Z0	8.25 ~5.6 nM	412.5 Da LogP 1.74 TPSA 83.4	✓ Ro5	✓ Clean	`CN(C)c1nc2sc(N3CCC[C@@H]3C(=O)NCc3ccccc3)nc2c(=…`
CHEMBL5870985 ChEMBL	Q8N5Z0	8.22 ~6.0 nM	449.5 Da LogP 3.47 TPSA 91.0	✓ Ro5	✓ Clean	`O=C(NCc1ccccc1)[C@H]1CCCN1c1nc2c(=O)[nH]c(-c3cc…`
CHEMBL6018146 ChEMBL	Q8N5Z0	8.21 ~6.2 nM	421.5 Da LogP 3.58 TPSA 112.0	✓ Ro5	✓ Clean	`Cc1cccc(OC(=O)N2CCC[C@@H]2c2nc3c(=O)[nH]c(C4(C#…`
CHEMBL5830731 ChEMBL	Q8N5Z0	8.16 ~6.9 nM	423.4 Da LogP 2.68 TPSA 91.0	✓ Ro5	✓ Clean	`O=C(NCc1ccccc1)[C@H]1CCCN1c1nc2c(=O)[nH]c(C(F)(…`
CHEMBL2321944 ChEMBL	Q8N5Z0	8.15 ~7.1 nM	270.3 Da LogP 2.08 TPSA 75.8	✓ Ro5	✓ Clean	`N[C@H]1Cc2cc(Oc3ccccc3)ccc2N(O)C1=O`
CHEMBL5765391 ChEMBL	Q8N5Z0	8.15 ~7.1 nM	481.5 Da LogP 3.62 TPSA 80.1	✓ Ro5	✓ Clean	`Cn1c(-c2c(F)cccc2F)nc2sc(N3CCC[C@@H]3C(=O)NCc3c…`
CHEMBL5834383 ChEMBL	Q8N5Z0	8.15 ~7.1 nM	481.5 Da LogP 4.17 TPSA 91.0	✓ Ro5	✓ Clean	`C[C@@H](NC(=O)[C@H]1CCCN1c1nc2c(=O)[nH]c(-c3ccc…`
CHEMBL5847771 ChEMBL	Q8N5Z0	8.14 ~7.2 nM	451.5 Da LogP 2.03 TPSA 119.0	✓ Ro5	✓ Clean	`Cc1noc(-c2nc3sc(N4CCC[C@@H]4C(=O)NCc4ccccc4)nc3…`
CHEMBL5841345 ChEMBL	Q8N5Z0	8.12 ~7.6 nM	413.5 Da LogP 1.89 TPSA 111.2	✓ Ro5	✓ Clean	`CC(C)(O)c1nc2sc(N3CCC[C@@H]3C(=O)NCc3ccccc3)nc2…`
CHEMBL2049092 ChEMBL	Q8N5Z0	8.11 ~7.8 nM	208.2 Da LogP 0.30 TPSA 75.8	✓ Ro5	✓ Clean	`COc1ccc2c(c1)N(O)C(=O)[C@@H](N)C2`
CHEMBL5749610 ChEMBL	Q8N5Z0	8.10 ~7.9 nM	454.6 Da LogP 1.51 TPSA 92.6	✓ Ro5	✓ Clean	`Cn1c(N2CCOCC2)nc2sc(N3CCC[C@@H]3C(=O)NCc3ccccc3…`
CHEMBL5794257 ChEMBL	Q8N5Z0	8.10 ~7.9 nM	562.5 Da LogP 3.65 TPSA 83.4	1 viol.	✓ Clean	`CN(CCn1c(C(F)(F)F)nc2sc(N3CCC[C@@H]3C(=O)NCc3cc…`
CHEMBL5877034 ChEMBL	Q8N5Z0	8.09 ~8.1 nM	445.5 Da LogP 3.02 TPSA 80.1	✓ Ro5	✓ Clean	`O=C(NCc1ccccc1)[C@H]1CCCN1c1nc2c(=O)n3c(nc2s1)C…`
CHEMBL5883304 ChEMBL	Q8N5Z0	8.07 ~8.5 nM	414.5 Da LogP 3.72 TPSA 88.2	✓ Ro5	✓ Clean	`O=C(Oc1ccccc1)N1CCC[C@@H]1c1nc2c(=O)[nH]c(C3(CF…`
CHEMBL5947856 ChEMBL	Q8N5Z0	8.06 ~8.7 nM	427.5 Da LogP 2.63 TPSA 80.1	✓ Ro5	✓ Clean	`Cn1c(C2(F)CC2)nc2sc(N3CCC[C@@H]3C(=O)NCc3ccccc3…`
CHEMBL6036435 ChEMBL	Q8N5Z0	8.06 ~8.7 nM	463.5 Da LogP 3.48 TPSA 80.1	✓ Ro5	✓ Clean	`Cn1c(-c2ccccc2F)nc2sc(N3CCC[C@@H]3C(=O)NCc3cccc…`
CHEMBL3660154 ChEMBL	Q8N5Z0	8.05 ~8.9 nM	288.3 Da LogP 0.55 TPSA 93.6	✓ Ro5	✓ Clean	`COc1cccc(Cn2cc3c(n2)N(O)C(=O)[C@@H](N)C3)c1`
CHEMBL5857404 ChEMBL	Q8N5Z0	8.05 ~8.9 nM	467.5 Da LogP 3.61 TPSA 91.0	✓ Ro5	✓ Clean	`O=C(NCc1ccccc1)[C@H]1CCCN1c1nc2c(=O)[nH]c(-c3c(…`
CHEMBL5948782 ChEMBL	Q8N5Z0	8.01 ~9.8 nM	415.5 Da LogP 2.87 TPSA 91.0	✓ Ro5	✓ Clean	`CC(C)(F)c1nc2sc(N3CCC[C@@H]3C(=O)NCc3ccccc3)nc2…`
CHEMBL5774641 ChEMBL	Q8N5Z0	8.00 ~10.0 nM	397.5 Da LogP 2.60 TPSA 80.1	✓ Ro5	✓ Clean	`CCc1nc2sc(N3CCC[C@@H]3C(=O)CNc3ccccc3)nc2c(=O)n…`
CHEMBL5829522 ChEMBL	Q8N5Z0	8.00 ~10.0 nM	483.6 Da LogP 2.64 TPSA 98.6	✓ Ro5	✓ Clean	`COCc1nc2sc(N3CCC[C@@H]3C(=O)NCc3ccccc3)nc2c(=O)…`
CHEMBL5816205 ChEMBL	Q8N5Z0	7.96 ~11.0 nM	507.5 Da LogP 3.51 TPSA 89.4	1 viol.	✓ Clean	`O=C(NCc1ccccc1)[C@H]1CCCN1c1nc2c(=O)n(C3CCOCC3)…`
CHEMBL5852024 ChEMBL	Q8N5Z0	7.96 ~11.0 nM	503.6 Da LogP 3.50 TPSA 89.4	1 viol.	✓ Clean	`O=C(NCc1ccccc1)[C@H]1CCCN1c1nc2c(=O)n(CC3CCOCC3…`
CHEMBL5898768 ChEMBL	Q8N5Z0	7.96 ~11.0 nM	426.5 Da LogP 2.50 TPSA 92.2	✓ Ro5	✓ Clean	`CC(C)Nc1nc2sc(N3CCC[C@@H]3C(=O)NCc3ccccc3)nc2c(…`
CHEMBL3660149 ChEMBL	Q8N5Z0	7.94 ~11.5 nM	272.3 Da LogP 0.62 TPSA 84.4	✓ Ro5	✓ Clean	`Cn1nc2c(c1Cc1ccccc1)C[C@H](N)C(=O)N2O`
CHEMBL2347115 ChEMBL	Q8N5Z0	7.92 ~12.0 nM	258.3 Da LogP 0.54 TPSA 84.4	✓ Ro5	✓ Clean	`N[C@H]1Cc2c(cnn2Cc2ccccc2)N(O)C1=O`
CHEMBL5783518 ChEMBL	Q8N5Z0	7.92 ~12.0 nM	450.5 Da LogP 3.82 TPSA 83.0	✓ Ro5	✓ Clean	`CCNc1nc(C(F)(F)F)nc2nc(N3CCC[C@@H]3C(=O)NCc3ccc…`
CHEMBL5824661 ChEMBL	Q8N5Z0	7.92 ~12.0 nM	431.5 Da LogP 4.16 TPSA 80.2	✓ Ro5	✓ Clean	`O=C(NCc1ccccc1)[C@H]1CCCN1c1nc2ncnc(Oc3ccccc3)c…`
CHEMBL5938021 ChEMBL	Q8N5Z0	7.92 ~12.0 nM	437.5 Da LogP 2.02 TPSA 129.9	✓ Ro5	✓ Clean	`Cc1noc(-c2nc3sc(N4CCC[C@@H]4C(=O)NCc4ccccc4)nc3…`
CHEMBL5850131 ChEMBL	Q8N5Z0	7.89 ~12.9 nM	448.5 Da LogP 3.88 TPSA 79.0	✓ Ro5	✓ Clean	`O=C(Cc1ccccc1)N1CCC[C@@H]1c1nc2c(=O)[nH]c(C3(C(…`
CHEMBL5984732 ChEMBL	Q8N5Z0	7.89 ~12.9 nM	493.6 Da LogP 3.94 TPSA 89.5	✓ Ro5	✓ Clean	`O=C(NCc1ccccc1)[C@H]1CCCN1c1nc2nc(COC3CCOCC3)nc…`
CHEMBL2047851 ChEMBL	Q8N5Z0	7.85 ~14.1 nM	178.2 Da LogP 0.29 TPSA 66.6	✓ Ro5	✓ Clean	`N[C@H]1Cc2ccccc2N(O)C1=O`
CHEMBL5820200 ChEMBL	Q8N5Z0	7.85 ~14.1 nM	499.5 Da LogP 3.76 TPSA 80.1	✓ Ro5	✓ Clean	`Cn1c(-c2c(F)cc(F)cc2F)nc2sc(N3CCC[C@@H]3C(=O)NC…`
CHEMBL6025579 ChEMBL	Q8N5Z0	7.85 ~14.1 nM	440.6 Da LogP 2.30 TPSA 83.4	✓ Ro5	✓ Clean	`C[C@H](c1nc2sc(N3CCC[C@@H]3C(=O)NCc3ccccc3)nc2c…`
CHEMBL6042491 ChEMBL	Q8N5Z0	7.85 ~14.1 nM	454.5 Da LogP 4.66 TPSA 88.2	✓ Ro5	✓ Clean	`O=C(Oc1ccccc1)N1CCC[C@@H]1c1nc2c(=O)[nH]c(-c3cc…`
CHEMBL6055302 ChEMBL	Q8N5Z0	7.85 ~14.1 nM	412.5 Da LogP 3.00 TPSA 97.4	✓ Ro5	✓ Clean	`CC1(c2nc3sc([C@H]4CCCN4C(=O)Oc4ccccc4)nc3c(=O)[…`
CHEMBL5790301 ChEMBL	Q8N5Z0	7.82 ~15.1 nM	449.0 Da LogP 4.13 TPSA 78.1	✓ Ro5	✓ Clean	`CC(C)(F)c1[nH]c(=O)c2nc(N3CCC[C@@H]3C(=O)NCc3cc…`
CHEMBL5791994 ChEMBL	Q8N5Z0	7.82 ~15.1 nM	483.0 Da LogP 4.73 TPSA 78.1	✓ Ro5	✓ Clean	`O=C(NCc1ccccc1)[C@H]1CCCN1c1nc2c(=O)[nH]c(-c3cc…`
CHEMBL5913720 ChEMBL	Q8N5Z0	7.82 ~15.1 nM	384.5 Da LogP 3.84 TPSA 88.2	✓ Ro5	✓ Clean	`CC(C)c1nc2sc([C@H]3CCCN3C(=O)Oc3ccccc3)nc2c(=O)…`
CHEMBL5966345 ChEMBL	Q8N5Z0	7.82 ~15.1 nM	411.5 Da LogP 1.88 TPSA 97.2	✓ Ro5	✓ Clean	`CC(=O)c1nc2sc(N3CCC[C@@H]3C(=O)NCc3ccccc3)nc2c(…`
CHEMBL6061865 ChEMBL	Q8N5Z0	7.82 ~15.1 nM	385.5 Da LogP 2.64 TPSA 91.0	✓ Ro5	✓ Clean	`CC(C)c1nc2sc(N(C)[C@H](C)C(=O)NCc3ccccc3)nc2c(=…`
CHEMBL5968514 ChEMBL	Q8N5Z0	7.80 ~15.8 nM	469.5 Da LogP 2.17 TPSA 119.0	✓ Ro5	✓ Clean	`Cc1noc(-c2nc3sc(N4CCC[C@@H]4C(=O)NCc4ccc(F)cc4)…`
CHEMBL6014585 ChEMBL	Q8N5Z0	7.80 ~15.8 nM	423.5 Da LogP 3.25 TPSA 80.1	✓ Ro5	✓ Clean	`O=C(NCc1ccccc1)[C@H]1CCCN1c1nc2c(=O)n(C3CCCC3)c…`
CHEMBL6016360 ChEMBL	Q8N5Z0	7.80 ~15.8 nM	423.5 Da LogP 3.04 TPSA 80.1	✓ Ro5	✓ Clean	`CCn1nc(C2CC2)c2sc(N3CCC[C@@H]3C(=O)NCc3ccccc3)n…`
CHEMBL3220812 ChEMBL	Q8N5Z0	7.78 ~16.6 nM	278.3 Da LogP 2.62 TPSA 66.0	✓ Ro5	✓ Clean	`NC1Cc2cc(Oc3ccccc3)ccc2-n2cnnc21`
CHEMBL5840808 ChEMBL	Q8N5Z0	7.77 ~17.0 nM	437.5 Da LogP 3.33 TPSA 91.0	✓ Ro5	✓ Clean	`C[C@H](C(=O)NCc1ccccc1)N(C)c1nc2c(=O)[nH]c(-c3c…`
CHEMBL5915248 ChEMBL	Q8N5Z0	7.77 ~17.0 nM	469.6 Da LogP 3.84 TPSA 91.0	✓ Ro5	✓ Clean	`Cc1cc(F)c(-c2nc3sc(N4CCC[C@@H]4C(=O)NCc4ccccc4)…`
CHEMBL6023559 ChEMBL	Q8N5Z0	7.77 ~17.0 nM	500.6 Da LogP 3.19 TPSA 83.4	1 viol.	✓ Clean	`Cn1c(CN2Cc3ccccc3C2)nc2sc(N3CCC[C@@H]3C(=O)NCc3…`
CHEMBL5816657 ChEMBL	Q8N5Z0	7.75 ~17.8 nM	454.6 Da LogP 3.93 TPSA 86.6	✓ Ro5	✓ Clean	`Cc1cccc(OC(=O)N2CCC[C@@H]2c2nc3c(=O)n(C)c(C4CCO…`
CHEMBL5773362 ChEMBL	Q8N5Z0	7.72 ~19.1 nM	573.6 Da LogP 3.62 TPSA 125.1	1 viol.	✓ Clean	`O=C(NCc1ccccc1)[C@H]1CCCN1c1nc2c(=O)[nH]c(C(F)(…`
CHEMBL5815359 ChEMBL	Q8N5Z0	7.72 ~19.1 nM	492.5 Da LogP 2.89 TPSA 83.4	✓ Ro5	✓ Clean	`O=C(NCc1ccccc1)[C@H]1CCCN1c1nc2c(=O)n(N3CCCC3)c…`
CHEMBL5858291 ChEMBL	Q8N5Z0	7.72 ~19.1 nM	426.5 Da LogP 3.39 TPSA 97.4	✓ Ro5	✓ Clean	`COCC1(c2nc3sc([C@H]4CCCN4C(=O)Oc4ccccc4)nc3c(=O…`
CHEMBL5923042 ChEMBL	Q8N5Z0	7.72 ~19.1 nM	435.9 Da LogP 2.79 TPSA 79.6	✓ Ro5	✓ Clean	`CCc1nc2sc(N3CCC[C@@H]3C(=O)NCc3ccccc3Cl)nn2c(=O…`
CHEMBL5954293 ChEMBL	Q8N5Z0	7.72 ~19.1 nM	398.5 Da LogP 2.57 TPSA 77.3	✓ Ro5	✓ Clean	`CCc1nc2sc(N3CCC[C@@H]3C(=O)COc3ccccc3)nc2c(=O)n…`
CHEMBL5805238 ChEMBL	Q8N5Z0	7.70 ~20.0 nM	468.6 Da LogP 1.51 TPSA 92.6	✓ Ro5	✓ Clean	`Cn1c(CN2CCOCC2)nc2sc(N3CCC[C@@H]3C(=O)NCc3ccccc…`
CHEMBL5747420 ChEMBL	Q8N5Z0	7.68 ~20.9 nM	397.5 Da LogP 2.29 TPSA 80.1	✓ Ro5	✓ Clean	`Cc1ccccc1CNC(=O)[C@H]1CCCN1c1nc2c(=O)n(C)c(C)nc…`
CHEMBL5985271 ChEMBL	Q8N5Z0	7.68 ~20.9 nM	477.5 Da LogP 2.82 TPSA 98.6	✓ Ro5	✓ Clean	`CCn1c(C(F)F)nc2sc(N3CCC[C@@H]3C(=O)NCc3ccc4c(c3…`
CHEMBL2347113 ChEMBL	Q8N5Z0	7.66 ~21.9 nM	302.3 Da LogP 0.63 TPSA 93.6	✓ Ro5	✓ Clean	`COc1cccc(Cc2nn(C)c3c2C[C@H](N)C(=O)N3O)c1`
CHEMBL5744431 ChEMBL	Q8N5Z0	7.66 ~21.9 nM	405.4 Da LogP 2.60 TPSA 91.0	✓ Ro5	✓ Clean	`O=C(NCc1ccccc1)[C@H]1CCCN1c1nc2c(=O)[nH]c(C(F)F…`
CHEMBL5880821 ChEMBL	Q8N5Z0	7.66 ~21.9 nM	447.5 Da LogP 3.35 TPSA 80.1	✓ Ro5	✓ Clean	`C[C@@H](NC(=O)[C@H]1CCCN1c1nc2c(=O)n(C)c(C(C)(F…`
CHEMBL5902755 ChEMBL	Q8N5Z0	7.66 ~21.9 nM	428.9 Da LogP 3.80 TPSA 78.1	✓ Ro5	✓ Clean	`O=C(NCc1ccccc1)[C@H]1CCCN1c1nc2c(=O)[nH]c(C3CC3…`
CHEMBL6020062 ChEMBL	Q8N5Z0	7.66 ~21.9 nM	467.6 Da LogP 3.05 TPSA 89.4	✓ Ro5	✓ Clean	`CCc1nn(C2CCOCC2)c(=O)c2nc(N3CCC[C@@H]3C(=O)NCc3…`
CHEMBL2347107 ChEMBL	Q8N5Z0	7.64 ~22.9 nM	258.3 Da LogP 0.54 TPSA 84.4	✓ Ro5	✓ Clean	`N[C@H]1Cc2cn(Cc3ccccc3)nc2N(O)C1=O`
CHEMBL5787854 ChEMBL	Q8N5Z0	7.64 ~22.9 nM	398.5 Da LogP 3.85 TPSA 77.3	✓ Ro5	✓ Clean	`CC(C)c1nc2sc([C@H]3CCCN3C(=O)Oc3ccccc3)nc2c(=O)…`
CHEMBL5914710 ChEMBL	Q8N5Z0	7.62 ~24.0 nM	438.6 Da LogP 2.66 TPSA 94.2	✓ Ro5	✓ Clean	`O=C(NCc1ccccc1)[C@H]1CCCN1c1nc2c(=O)[nH]c(N3CCC…`
CHEMBL3660163 ChEMBL	Q8N5Z0	7.61 ~24.5 nM	286.3 Da LogP 1.10 TPSA 84.4	✓ Ro5	✓ Clean	`CCn1nc2c(c1Cc1ccccc1)C[C@H](N)C(=O)N2O`
CHEMBL5991658 ChEMBL	Q8N5Z0	7.60 ~25.1 nM	418.5 Da LogP 4.38 TPSA 88.2	✓ Ro5	✓ Clean	`O=C(Oc1ccccc1)N1CCC[C@@H]1c1nc2c(=O)[nH]c(-c3cc…`
CHEMBL6001575 ChEMBL	Q8N5Z0	7.60 ~25.1 nM	384.5 Da LogP 3.29 TPSA 77.3	✓ Ro5	✓ Clean	`CCc1nc2sc([C@H]3CCCN3C(=O)Oc3ccccc3)nc2c(=O)n1C`
CHEMBL5829020 ChEMBL	Q8N5Z0	7.58 ~26.3 nM	379.5 Da LogP 3.25 TPSA 71.0	✓ Ro5	✓ Clean	`O=C(NCc1ccccc1)[C@H]1CCCN1c1nc2ncnc(C3CC3)c2s1`
CHEMBL5917834 ChEMBL	Q8N5Z0	7.58 ~26.3 nM	437.4 Da LogP 2.69 TPSA 80.1	✓ Ro5	✓ Clean	`Cn1c(C(F)(F)F)nc2sc(N3CCC[C@@H]3C(=O)NCc3ccccc3…`
CHEMBL5943643 ChEMBL	Q8N5Z0	7.58 ~26.3 nM	464.5 Da LogP 2.88 TPSA 93.0	✓ Ro5	✓ Clean	`Cn1c(-c2ncccc2F)nc2sc(N3CCC[C@@H]3C(=O)NCc3cccc…`
CHEMBL5748738 ChEMBL	Q8N5Z0	7.57 ~26.9 nM	419.5 Da LogP 2.61 TPSA 80.1	✓ Ro5	✓ Clean	`Cn1c(C(F)F)nc2sc(N3CCC[C@@H]3C(=O)NCc3ccccc3)nc…`
CHEMBL5938703 ChEMBL	Q8N5Z0	7.57 ~26.9 nM	450.5 Da LogP 3.46 TPSA 74.2	✓ Ro5	✓ Clean	`CN(C)c1nc(C(F)(F)F)nc2nc(N3CCC[C@@H]3C(=O)NCc3c…`
CHEMBL3660157 ChEMBL	Q8N5Z0	7.55 ~28.2 nM	288.3 Da LogP 0.55 TPSA 93.6	✓ Ro5	✓ Clean	`COc1ccc(Cn2cc3c(n2)N(O)C(=O)[C@@H](N)C3)cc1`
CHEMBL6065206 ChEMBL	Q8N5Z0	7.55 ~28.2 nM	455.5 Da LogP 1.84 TPSA 89.8	✓ Ro5	✓ Clean	`COC1CN(c2nc3sc(N4CCC[C@@H]4C(=O)COc4ccccc4)nc3c…`
CHEMBL2047861 ChEMBL	Q8N5Z0	7.54 ~28.8 nM	212.6 Da LogP 0.95 TPSA 66.6	✓ Ro5	✓ Clean	`N[C@H]1Cc2ccc(Cl)cc2N(O)C1=O`
CHEMBL2049095 ChEMBL	Q8N5Z0	7.54 ~28.8 nM	246.2 Da LogP 1.31 TPSA 66.6	✓ Ro5	✓ Clean	`N[C@H]1Cc2cc(C(F)(F)F)ccc2N(O)C1=O`
CHEMBL5743448 ChEMBL	Q8N5Z0	7.54 ~28.8 nM	470.4 Da LogP 3.44 TPSA 79.6	✓ Ro5	✓ Clean	`CCc1nc2sc(N3CCC[C@@H]3C(=O)NCc3ccc(Cl)cc3Cl)nn2…`
CHEMBL5915177 ChEMBL	Q8N5Z0	7.54 ~28.8 nM	431.5 Da LogP 3.08 TPSA 79.6	✓ Ro5	✓ Clean	`O=C(NC1(c2ccccc2)CC1)[C@H]1CCCN1c1nn2c(=O)c3ccc…`
CHEMBL6001864 ChEMBL	Q8N5Z0	7.54 ~28.8 nM	431.5 Da LogP 3.10 TPSA 79.6	✓ Ro5	✓ Clean	`O=C(NCc1ccccc1)[C@H]1CCCN1c1nn2c(=O)cc(-c3ccccc…`
CHEMBL6051643 ChEMBL	Q8N5Z0	7.54 ~28.8 nM	370.4 Da LogP 3.28 TPSA 88.2	✓ Ro5	✓ Clean	`CCc1nc2sc([C@H]3CCCN3C(=O)Oc3ccccc3)nc2c(=O)[nH…`
CHEMBL2049094 ChEMBL	Q8N5Z0	7.52 ~30.2 nM	192.2 Da LogP 0.60 TPSA 66.6	✓ Ro5	✓ Clean	`Cc1ccc2c(c1)C[C@H](N)C(=O)N2O`
CHEMBL5785687 ChEMBL	Q8N5Z0	7.51 ~30.9 nM	410.5 Da LogP 1.59 TPSA 83.4	✓ Ro5	✓ Clean	`CN1CCn2c1nc1sc(N3CCC[C@@H]3C(=O)NCc3ccccc3)nc1c…`
CHEMBL5874999 ChEMBL	Q8N5Z0	7.51 ~30.9 nM	463.5 Da LogP 2.72 TPSA 89.3	✓ Ro5	✓ Clean	`COCCn1c(C(F)F)nc2sc(N3CCC[C@@H]3C(=O)NCc3ccccc3…`
CHEMBL2347112 ChEMBL	Q8N5Z0	7.50 ~31.6 nM	272.3 Da LogP 0.62 TPSA 84.4	✓ Ro5	✓ Clean	`Cn1nc(Cc2ccccc2)c2c1N(O)C(=O)[C@@H](N)C2`
CHEMBL3660169 ChEMBL	Q8N5Z0	7.50 ~31.6 nM	312.3 Da LogP 1.50 TPSA 84.4	✓ Ro5	✓ Clean	`N[C@H]1Cc2cn(-c3ccc(C(F)(F)F)cc3)nc2N(O)C1=O`
CHEMBL5772534 ChEMBL	Q8N5Z0	7.50 ~31.6 nM	415.5 Da LogP 2.38 TPSA 80.1	✓ Ro5	✓ Clean	`CCc1nc2sc(N3CCC[C@@H]3C(=O)NCc3cccc(F)c3)nc2c(=…`
CHEMBL6036370 ChEMBL	Q8N5Z0	7.48 ~33.1 nM	379.5 Da LogP 3.25 TPSA 71.0	✓ Ro5	✓ Clean	`O=C(NCc1ccccc1)[C@H]1CCCN1c1nc2ncc(C3CC3)nc2s1`
CHEMBL6054133 ChEMBL	Q8N5Z0	7.47 ~33.9 nM	446.6 Da LogP 3.94 TPSA 75.9	✓ Ro5	✓ Clean	`CCc1c(-c2cnn(C)c2)cnc2nc(N3CCC[C@@H]3C(=O)NCc3c…`

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
ZINC1532708 ZINC	1.000	248.2 Da LogP 0.16 TPSA 125.9	✓ Ro5	✓ Clean	`Cc1ncc(COP(=O)(O)O)c(CN)c1O`
ZINC43204969 ZINC	1.000	362.4 Da LogP 0.79 TPSA 101.0	✓ Ro5	✓ Clean	`C[C@H]1COc2c(N3CCN(N)CC3)c(F)cc3c(=O)c(C(=O)O)c…`
ZINC4681909 ZINC	1.000	364.2 Da LogP 3.29 TPSA 74.7	✓ Ro5	✓ Clean	`O=C(O)[C@H](Cc1ccccc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1…`
ZINC4681910 ZINC	1.000	364.2 Da LogP 3.29 TPSA 74.7	✓ Ro5	✓ Clean	`O=C(O)[C@@H](Cc1ccccc1)N1C(=O)c2cc(Cl)c(Cl)cc2C…`
ZINC901103 ZINC	1.000	208.2 Da LogP 0.25 TPSA 106.4	✓ Ro5	✓ Clean	`Nc1ccccc1C(=O)C[C@@H](N)C(=O)O`
ZINC537891 ZINC	0.836	361.4 Da LogP 1.54 TPSA 75.0	✓ Ro5	✓ Clean	`C[C@@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)…`
ZINC538273 ZINC	0.836	361.4 Da LogP 1.54 TPSA 75.0	✓ Ro5	✓ Clean	`C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)c…`
ZINC38424428 ZINC	0.793	375.4 Da LogP 1.93 TPSA 75.0	✓ Ro5	✓ Clean	`CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@@H]4…`
ZINC22056311 ZINC	0.789	347.3 Da LogP 1.20 TPSA 83.8	✓ Ro5	✓ Clean	`C[C@@H]1COc2c(N3CCNCC3)c(F)cc3c(=O)c(C(=O)O)cn1…`
ZINC22056381 ZINC	0.789	347.3 Da LogP 1.20 TPSA 83.8	✓ Ro5	✓ Clean	`C[C@H]1COc2c(N3CCNCC3)c(F)cc3c(=O)c(C(=O)O)cn1c…`
ZINC28143 ZINC	0.771	295.3 Da LogP 1.98 TPSA 74.7	✓ Ro5	✓ Clean	`O=C(O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O`
ZINC28144 ZINC	0.771	295.3 Da LogP 1.98 TPSA 74.7	✓ Ro5	✓ Clean	`O=C(O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O`
ZINC31439487 ZINC	0.771	212.6 Da LogP 0.95 TPSA 66.6	✓ Ro5	✓ Clean	`N[C@@H]1Cc2ccc(Cl)cc2N(O)C1=O`
ZINC31439491 ZINC	0.771	212.6 Da LogP 0.95 TPSA 66.6	✓ Ro5	✓ Clean	`N[C@H]1Cc2ccc(Cl)cc2N(O)C1=O`
ZINC1532705 ZINC	0.769	249.2 Da LogP 0.20 TPSA 120.1	✓ Ro5	✓ Clean	`Cc1ncc(COP(=O)(O)O)c(CO)c1O`
ZINC22065452 ZINC	0.750	377.4 Da LogP 1.56 TPSA 94.8	✓ Ro5	✓ Clean	`C[C@@H]1COc2c(N3CC[N+](C)([O-])CC3)c(F)cc3c(=O)…`
ZINC22065454 ZINC	0.750	377.4 Da LogP 1.56 TPSA 94.8	✓ Ro5	✓ Clean	`C[C@H]1COc2c(N3CC[N+](C)([O-])CC3)c(F)cc3c(=O)c…`
ZINC168542421 ZINC	0.729	359.4 Da LogP 2.05 TPSA 54.8	✓ Ro5	✓ Clean	`CC(=O)c1cn2c3c(c(N4CCN(C)CC4)c(F)cc3c1=O)OC[C@@…`
ZINC168641115 ZINC	0.729	359.4 Da LogP 2.05 TPSA 54.8	✓ Ro5	✓ Clean	`CC(=O)c1cn2c3c(c(N4CCN(C)CC4)c(F)cc3c1=O)OC[C@H…`
ZINC92081860 ZINC	0.719	387.5 Da LogP 3.98 TPSA 61.9	✓ Ro5	✓ Clean	`COc1ccc(NC(=O)N2CCC[C@]3(CCC(=O)N(CCC(C)C)C3)C2…`
ZINC92081866 ZINC	0.719	387.5 Da LogP 3.98 TPSA 61.9	✓ Ro5	✓ Clean	`COc1ccc(NC(=O)N2CCC[C@@]3(CCC(=O)N(CCC(C)C)C3)C…`
ZINC91943434 ZINC	0.712	385.6 Da LogP 4.53 TPSA 52.7	✓ Ro5	✓ Clean	`CCc1cccc(NC(=O)N2CCC[C@]3(CCC(=O)N(CCC(C)C)C3)C…`
ZINC91943435 ZINC	0.712	385.6 Da LogP 4.53 TPSA 52.7	✓ Ro5	✓ Clean	`CCc1cccc(NC(=O)N2CCC[C@@]3(CCC(=O)N(CCC(C)C)C3)…`
ZINC57096 ZINC	0.709	281.2 Da LogP 1.93 TPSA 68.5	✓ Ro5	✓ Clean	`C[C@H]1COc2c(F)c(F)cc3c(=O)c(C(=O)O)cn1c23`
ZINC57097 ZINC	0.709	281.2 Da LogP 1.93 TPSA 68.5	✓ Ro5	✓ Clean	`C[C@@H]1COc2c(F)c(F)cc3c(=O)c(C(=O)O)cn1c23`
ZINC1148154205 ZINC	0.705	443.5 Da LogP 1.23 TPSA 61.3	✓ Ro5	✓ Clean	`C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)N4C…`
ZINC1175095 ZINC	0.705	431.3 Da LogP 4.21 TPSA 57.7	✓ Ro5	✓ Clean	`O=C([C@H](Cc1ccccc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O…`
ZINC1175096 ZINC	0.705	431.3 Da LogP 4.21 TPSA 57.7	✓ Ro5	✓ Clean	`O=C([C@@H](Cc1ccccc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=…`
ZINC183782 ZINC	0.700	217.2 Da LogP 1.63 TPSA 87.5	✓ Ro5	✓ Clean	`O=C(O)c1cc(C(=O)O)c2ccccc2n1`
ZINC26666727 ZINC	0.694	375.4 Da LogP 1.63 TPSA 64.0	✓ Ro5	✓ Clean	`COC(=O)c1cn2c3c(c(N4CCN(C)CC4)c(F)cc3c1=O)OC[C@…`
ZINC69504953 ZINC	0.694	375.4 Da LogP 1.63 TPSA 64.0	✓ Ro5	✓ Clean	`COC(=O)c1cn2c3c(c(N4CCN(C)CC4)c(F)cc3c1=O)OC[C@…`
ZINC1656021 ZINC	0.692	233.2 Da LogP 1.01 TPSA 99.9	✓ Ro5	✓ Clean	`Cc1ncc(COP(=O)(O)O)c(C)c1O`
ZINC938060 ZINC	0.692	433.1 Da LogP 4.59 TPSA 74.7	✓ Ro5	✓ Clean	`O=C(O)[C@H](Cc1ccccc1)N1C(=O)c2c(Cl)c(Cl)c(Cl)c…`
ZINC938061 ZINC	0.692	433.1 Da LogP 4.59 TPSA 74.7	✓ Ro5	✓ Clean	`O=C(O)[C@@H](Cc1ccccc1)N1C(=O)c2c(Cl)c(Cl)c(Cl)…`
ZINC40442517 ZINC	0.688	389.4 Da LogP 2.02 TPSA 64.0	✓ Ro5	✓ Clean	`CCOC(=O)c1cn2c3c(c(N4CCN(C)CC4)c(F)cc3c1=O)OC[C…`
ZINC40442518 ZINC	0.688	389.4 Da LogP 2.02 TPSA 64.0	✓ Ro5	✓ Clean	`CCOC(=O)c1cn2c3c(c(N4CCN(C)CC4)c(F)cc3c1=O)OC[C…`
ZINC150014 ZINC	0.683	339.3 Da LogP 1.68 TPSA 112.0	✓ Ro5	✓ Clean	`O=C(O)c1ccc2c(c1)C(=O)N([C@@H](Cc1ccccc1)C(=O)O…`
ZINC150016 ZINC	0.683	339.3 Da LogP 1.68 TPSA 112.0	✓ Ro5	✓ Clean	`O=C(O)c1ccc2c(c1)C(=O)N([C@H](Cc1ccccc1)C(=O)O)…`
ZINC198892019 ZINC	0.667	236.3 Da LogP 0.73 TPSA 95.4	✓ Ro5	✓ Clean	`CCOC(=O)[C@@H](N)CC(=O)c1ccccc1N`
ZINC199565442 ZINC	0.667	236.3 Da LogP 0.73 TPSA 95.4	✓ Ro5	✓ Clean	`CCOC(=O)[C@H](N)CC(=O)c1ccccc1N`
ZINC65739634 ZINC	0.667	441.5 Da LogP 1.16 TPSA 81.5	✓ Ro5	✓ Clean	`C[C@H]1COc2c(N3CCN(C)CC3)c(N3CCN(C)CC3)cc3c(=O)…`
ZINC91951106 ZINC	0.667	323.5 Da LogP 2.86 TPSA 52.6	✓ Ro5	✓ Clean	`CC(C)CCN1C[C@@]2(CCCN(C(=O)NC(C)C)C2)CCC1=O`
ZINC91951107 ZINC	0.667	323.5 Da LogP 2.86 TPSA 52.6	✓ Ro5	✓ Clean	`CC(C)CCN1C[C@]2(CCCN(C(=O)NC(C)C)C2)CCC1=O`
ZINC1175008 ZINC	0.660	457.3 Da LogP 4.98 TPSA 66.5	✓ Ro5	✓ Clean	`O=C(Nc1ccc(F)cc1)[C@H](Cc1ccccc1)N1C(=O)c2cc(Cl…`
ZINC1175009 ZINC	0.660	457.3 Da LogP 4.98 TPSA 66.5	✓ Ro5	✓ Clean	`O=C(Nc1ccc(F)cc1)[C@@H](Cc1ccccc1)N1C(=O)c2cc(C…`
ZINC3900907 ZINC	0.659	345.4 Da LogP 3.13 TPSA 74.7	✓ Ro5	✓ Clean	`O=C(O)[C@H](Cc1ccccc1)N1C(=O)c2cccc3cccc(c23)C1…`
ZINC3900908 ZINC	0.659	345.4 Da LogP 3.13 TPSA 74.7	✓ Ro5	✓ Clean	`O=C(O)[C@@H](Cc1ccccc1)N1C(=O)c2cccc3cccc(c23)C…`
ZINC3869266 ZINC	0.657	224.2 Da LogP -0.04 TPSA 126.6	✓ Ro5	✓ Clean	`Nc1c(O)cccc1C(=O)C[C@H](N)C(=O)O`
ZINC901507 ZINC	0.657	224.2 Da LogP -0.04 TPSA 126.6	✓ Ro5	✓ Clean	`Nc1c(O)cccc1C(=O)C[C@@H](N)C(=O)O`
ZINC888103965 ZINC	0.657	436.5 Da LogP 3.10 TPSA 66.8	✓ Ro5	✓ Clean	`C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)Nc4…`

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 A0A0H3GJ88

Chemistry

ChEMBL CHEMBL2347110 ChEMBL CHEMBL2321943 ChEMBL CHEMBL2347108 ChEMBL CHEMBL5837150 ChEMBL CHEMBL6000301 ChEMBL CHEMBL5972208 ChEMBL CHEMBL5995858 ChEMBL CHEMBL5992336 ChEMBL CHEMBL3220810 ChEMBL CHEMBL5893418 ChEMBL CHEMBL5847381 ChEMBL CHEMBL5911861 ChEMBL CHEMBL5870985 ChEMBL CHEMBL6018146 ChEMBL CHEMBL5830731 ChEMBL CHEMBL2321944 ChEMBL CHEMBL5765391 ChEMBL CHEMBL5834383 ChEMBL CHEMBL5847771 ChEMBL CHEMBL5841345 ChEMBL CHEMBL2049092 ChEMBL CHEMBL5749610 ChEMBL CHEMBL5794257 ChEMBL CHEMBL5877034 ChEMBL CHEMBL5883304 ChEMBL CHEMBL5947856 ChEMBL CHEMBL6036435 ChEMBL CHEMBL3660154 ChEMBL CHEMBL5857404 ChEMBL CHEMBL5948782 ChEMBL CHEMBL5774641 ChEMBL CHEMBL5829522 ChEMBL CHEMBL5816205 ChEMBL CHEMBL5852024 ChEMBL CHEMBL5898768 ChEMBL CHEMBL3660149 ChEMBL CHEMBL2347115 ChEMBL CHEMBL5783518 ChEMBL CHEMBL5824661 ChEMBL CHEMBL5938021 ChEMBL CHEMBL5850131 ChEMBL CHEMBL5984732 ChEMBL CHEMBL2047851 ChEMBL CHEMBL5820200 ChEMBL CHEMBL6025579 ChEMBL CHEMBL6042491 ChEMBL CHEMBL6055302 ChEMBL CHEMBL5790301 ChEMBL CHEMBL5791994 ChEMBL CHEMBL5913720 ChEMBL CHEMBL5966345 ChEMBL CHEMBL6061865 ChEMBL CHEMBL5968514 ChEMBL CHEMBL6014585 ChEMBL CHEMBL6016360 ChEMBL CHEMBL3220812 ChEMBL CHEMBL5840808 ChEMBL CHEMBL5915248 ChEMBL CHEMBL6023559 ChEMBL CHEMBL5816657 ChEMBL CHEMBL5773362 ChEMBL CHEMBL5815359 ChEMBL CHEMBL5858291 ChEMBL CHEMBL5923042 ChEMBL CHEMBL5954293 ChEMBL CHEMBL5805238 ChEMBL CHEMBL5747420 ChEMBL CHEMBL5985271 ChEMBL CHEMBL2347113 ChEMBL CHEMBL5744431 ChEMBL CHEMBL5880821 ChEMBL CHEMBL5902755 ChEMBL CHEMBL6020062 ChEMBL CHEMBL2347107 ChEMBL CHEMBL5787854 ChEMBL CHEMBL5914710 ChEMBL CHEMBL3660163 ChEMBL CHEMBL5991658 ChEMBL CHEMBL6001575 ChEMBL CHEMBL5829020 ChEMBL CHEMBL5917834 ChEMBL CHEMBL5943643 ChEMBL CHEMBL5748738 ChEMBL CHEMBL5938703 ChEMBL CHEMBL3660157 ChEMBL CHEMBL6065206 ChEMBL CHEMBL2047861 ChEMBL CHEMBL2049095 ChEMBL CHEMBL5743448 ChEMBL CHEMBL5915177 ChEMBL CHEMBL6001864 ChEMBL CHEMBL6051643 ChEMBL CHEMBL2049094 ChEMBL CHEMBL5785687 ChEMBL CHEMBL5874999 ChEMBL CHEMBL2347112 ChEMBL CHEMBL3660169 ChEMBL CHEMBL5772534 ChEMBL CHEMBL6036370 ChEMBL CHEMBL6054133