KpATCC43816 Protein target profile

NAD(P)H quinone oxidoreductase, PIG3 family protein

Accession: VK055_1250

Gene: AIK79873.1 3D evidence: AlphaFold DB model + ColabFold model Metabolism Not in network UniProt A0A0H3GRI3

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Length 326

Pocket druggability (P2Rank · AlphaFold DB model) 0.916

Direct ligand evidence 0 165 total records

Functional annotation 0 EC 1 GO

Target summary

Promising target candidate with multiple supporting evidence streams.

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

Main supporting evidence

Core gene across strains Marked as conserved by both pan-genome tools: Roary and CoreCruncher. Second pocket predictor agrees P2Rank predicted binding-site probability 0.92. Structure available AlphaFold DB model + ColabFold model Ligand evidence via structure/bioactivity 15 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 (%): 41.667 Lower values reduce human off-target concern.
Human E-value: 4.99e-14
Gut microbiome similarity: 0.7% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): N
DEG identity (%): 35.071 Higher values support similarity to known essential genes.

Structure confidence

ColabFold pLDDT: 97.02 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) 0.916

Structure A0A0H3GRI3

Pocket Pocket 1

Druggability (FPocket) 0.84

Structure A0A0H3GRI3

Pocket Pocket 14

ColabFold model

P2Rank 0.929 · Pocket 1

FPocket 0.951 · Pocket 12

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 34 / 4744 genomes with a hit

Prevalence 0.7%

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.

MKYIAISQPGGPEVLQIREGEIPTIGEHEVLIEVKAAGVNRPDILQRQGLYPMPEGVTPVPGLEVAGVVVKVGAQVTAFTPGDRVCALTNGGGYAEYCAVPAGQTLPIPAGLSFSEAAAIPETFFTVWANVFQLGKLQPGESILVHGGASGIGTTAVLLCHALGMTVYATVGQDEKIAALRPYATAINYKTDDFAEKIGQLTNDEGVDVILDIVGGPYFNRNLGLLKKDGRLVIIGFMGGRIAHEVDIQTLMLKRATVTGSTMRGRTAAEKQQIAEALRRHVWPLLEAGKCKPLIYASYPMAEIAEAHACLDSGQHLGKVVITMTS

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 GO

Subcellular localization

Localization: Cytoplasmic

Gene Ontology (GO)

GO:0016491 Catalysis of an oxidation-reduction (redox) reaction, a reversible chemical reaction in which the oxidation state of an atom or atoms within a molecule is altered. One substrate acts as a hydrogen or electron donor and becomes oxidized, while the other acts as hydrogen or electron acceptor and becomes reduced.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

17 records

Show feature table

Start	End	DB	Term	Name
1	324	NCBIfam	TIGR02824	putative NAD(P)H quinone oxidoreductase, PIG3 family
1	324	InterPro	IPR014189	Quinone oxidoreductase PIG3
1	323	PANTHER	PTHR48106	QUINONE OXIDOREDUCTASE PIG3-RELATED
120	261	Gene3D	G3DSA:3.40.50.720	-
151	268	Pfam	PF00107	Zinc-binding dehydrogenase
151	268	InterPro	IPR013149	Alcohol dehydrogenase-like, C-terminal
12	322	Gene3D	G3DSA:3.90.180.10	-
28	98	Pfam	PF08240	Alcohol dehydrogenase GroES-like domain
28	98	InterPro	IPR013154	Alcohol dehydrogenase-like, N-terminal
10	322	SMART	SM00829	PKS_ER_names_mod
10	322	InterPro	IPR020843	Polyketide synthase, enoylreductase domain
1	140	SUPERFAMILY	SSF50129	GroES-like
1	140	InterPro	IPR011032	GroES-like superfamily
1	322	CDD	cd05276	p53_inducible_oxidoreductase
1	322	InterPro	IPR014189	Quinone oxidoreductase PIG3
111	286	SUPERFAMILY	SSF51735	NAD(P)-binding Rossmann-fold domains
111	286	InterPro	IPR036291	NAD(P)-binding domain superfamily

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

0.916

Likely same site as FPocket 14 2.2 Å 32 shared residues 89% of smaller site

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Surrounding area

Pocket 2 P2Rank #2

0.063

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Surrounding area

Pocket 3 P2Rank #3

0.021

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Surrounding area

Pocket 4 P2Rank #4

0.007

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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 #14

0.84 Unusual size

Likely same site as P2Rank 1 2.2 Å 32 shared residues 89% 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

0.929

Likely same site as FPocket 12 2.3 Å 33 shared residues 94% of smaller site

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Surrounding area

Pocket 2 P2Rank #2

0.126

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Surrounding area

Pocket 3 P2Rank #3

0.042

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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_A0A0H3GRI3	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold VK055_1250	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.

165 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 115 records from similar proteins

Structural ligands 15 0 loaded crystals

Measured bioactivity 100 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

1XX PDB via homolog 128.1 Da · LogP 0.76 · TPSA 46.5 Open detail RCSB PDB

2XX PDB via homolog Detail RCSB PDB

3XX PDB via homolog Detail RCSB PDB

4XX PDB via homolog Detail RCSB PDB

7FA 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
1XX RCSB PDB	4IDC	O23939	128.1 Da LogP 0.76 TPSA 46.5	✓ Ro5	✓ Clean	`C[C@@H]1C(=O)C(=C(O1)C)O`
2XX RCSB PDB	4IDD	O23939	142.2 Da LogP 1.15 TPSA 46.5	✓ Ro5	✓ Clean	`CC[C@@H]1C(=O)C(=C(O1)C)O`
3XX RCSB PDB	4IDE	O23939	140.1 Da LogP 1.28 TPSA 46.5	✓ Ro5	✓ Clean	`C/C=C/1\C(=O)C(=C(O1)C)O`
4XX RCSB PDB	4IDF	O23939	114.1 Da LogP 0.38 TPSA 46.5	✓ Ro5	✓ Clean	`CC1=C(C(=O)CO1)O`
7FA RCSB PDB	3TJM	P49327	344.5 Da LogP 7.38 TPSA 26.3	1 viol.	✓ Clean	`CCCCCC=CC/C=C\C/C=C\CCCCC[P@@](=O)(OC)F`
BMD RCSB PDB	3PII	P42328	87.1 Da LogP 0.27 TPSA 43.1	✓ Ro5	✓ Clean	`CCCC(=O)N`
CAC RCSB PDB	4PIV	P49327	137.0 Da LogP -0.52 TPSA 40.1	✓ Ro5	✓ Clean	`C[As](=O)(C)[O-]`
CO8 RCSB PDB	4A0S	F0V3Z3	893.7 Da LogP 1.03 TPSA 363.6	3 viol.	✓ Clean	`CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P…`
DH9 RCSB PDB	2PX6	P49327	513.8 Da LogP 6.40 TPSA 112.9	2 viol.	✓ Clean	`CCCCCCCCCCC[C@@H](C[C@@H]([C@H](CCCCCC)C(=O)O)O…`
DIF RCSB PDB	2WEK	Q8N4Q0	296.2 Da LogP 4.36 TPSA 49.3	✓ Ro5	✓ Clean	`c1ccc(c(c1)CC(=O)O)Nc2c(cccc2Cl)Cl`
DTT RCSB PDB	2PX6	P49327	154.3 Da LogP -0.43 TPSA 40.5	✓ Ro5	✓ Clean	`C([C@@H]([C@H](CS)O)O)S`
ETF RCSB PDB	1RJW	P42328	100.0 Da LogP 0.54 TPSA 20.2	✓ Ro5	✓ Clean	`C(C(F)(F)F)O`
TCL RCSB PDB	4W9N	P49327	289.5 Da LogP 5.14 TPSA 29.5	1 viol.	✓ Clean	`c1cc(c(cc1Cl)O)Oc2ccc(cc2Cl)Cl`
X1H RCSB PDB	2X1H	Q8N4Q0	376.4 Da LogP 5.22 TPSA 66.8	1 viol.	✓ Clean	`COc1ccc(cc1)C(=O)c2c3ccc(cc3sc2c4ccc(cc4)O)O`
ZEP RCSB PDB	7MHD	P49327	404.5 Da LogP 4.57 TPSA 50.3	✓ Ro5	✓ Clean	`CCN(CC)S(=O)(=O)c1ccc(cc1)c2csc(n2)Cc3ccccc3F`

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
CHEMBL3623457 ChEMBL	P49327	8.52 ~3.0 nM	457.5 Da LogP 3.72 TPSA 83.9	✓ Ro5	✓ Clean	`O=C(C1CC1)N1CC[C@@H](Cc2n[nH]c(=O)n2-c2ccc(-c3c…`
CHEMBL3646811 ChEMBL	P49327	8.52 ~3.0 nM	457.5 Da LogP 3.72 TPSA 83.9	✓ Ro5	✓ Clean	`O=C(C1CC1)N1CC[C@@H](Cc2n[nH]c(=O)n2-c2ccc(-c3c…`
CHEMBL3646807 ChEMBL	P49327	8.30 ~5.0 nM	441.5 Da LogP 3.82 TPSA 86.8	✓ Ro5	✓ Clean	`Cc1cc(-c2ccc3cc[nH]c3c2)ccc1-n1c(C[C@@H]2CCN(C(…`
CHEMBL3646804 ChEMBL	P49327	8.22 ~6.0 nM	428.5 Da LogP 3.77 TPSA 84.1	✓ Ro5	✓ Clean	`O=C(C1CC1)N1CC[C@@H](Cc2n[nH]c(=O)n2-c2ccc(-c3c…`
2W4 ChEMBL	P49327	8.11 ~7.8 nM	428.5 Da LogP 3.77 TPSA 84.1	✓ Ro5	✓ Clean	`c1cc(ccc1c2ccc3c(c2)cco3)N4C(=NNC4=O)C[C@@H]5CC…`
CHEMBL3623458 ChEMBL	P49327	8.10 ~7.9 nM	492.6 Da LogP 4.20 TPSA 88.8	✓ Ro5	✓ Clean	`Cn1ncc2c(=O)n(C[C@@H]3CCN(C(=O)C4CC4)C3)c(-c3cc…`
CHEMBL4450081 ChEMBL	P49327	8.00 ~10.0 nM	401.5 Da LogP 2.71 TPSA 73.7	✓ Ro5	✓ Clean	`O=C(c1ccc(-c2cnc3ccccc3c2)cc1)N1CCN(C(=O)C2(O)C…`
CHEMBL4462401 ChEMBL	P49327	7.96 ~11.0 nM	407.5 Da LogP 2.77 TPSA 73.7	✓ Ro5	✓ Clean	`O=C(c1ccc(-c2ccc3scnc3c2)cc1)N1CCN(C(=O)C2(O)CC…`
CHEMBL4553437 ChEMBL	P49327	7.96 ~11.0 nM	401.5 Da LogP 2.71 TPSA 73.7	✓ Ro5	✓ Clean	`O=C(c1ccc(-c2ccc3cnccc3c2)cc1)N1CCN(C(=O)C2(O)C…`
CHEMBL4440024 ChEMBL	P49327	7.92 ~12.0 nM	403.5 Da LogP 2.65 TPSA 65.8	✓ Ro5	✓ Clean	`Cn1ccc2cc(-c3ccc(C(=O)N4CCN(C(=O)C5(O)CC5)CC4)c…`
CHEMBL3623459 ChEMBL	P49327	7.89 ~12.9 nM	412.5 Da LogP 3.75 TPSA 79.7	✓ Ro5	✓ Clean	`O=C(C1CC1)N1CC[C@@H](Cn2cnnc2-c2ccc(-c3ccc4[nH]…`
CHEMBL3646805 ChEMBL	P49327	7.89 ~12.9 nM	442.5 Da LogP 2.92 TPSA 88.8	✓ Ro5	✓ Clean	`Cn1cnc2cc(-c3ccc(-n4c(C[C@@H]5CCN(C(=O)C6CC6)C5…`
CHEMBL3646808 ChEMBL	P49327	7.80 ~15.8 nM	413.5 Da LogP 3.12 TPSA 86.8	✓ Ro5	✓ Clean	`O=C(C1CC1)N1CC(Cc2n[nH]c(=O)n2-c2ccc(-c3ccc4cc[…`
CHEMBL4529391 ChEMBL	P49327	7.80 ~15.8 nM	389.5 Da LogP 2.64 TPSA 76.6	✓ Ro5	✓ Clean	`O=C(c1ccc(-c2ccc3[nH]ccc3c2)cc1)N1CCN(C(=O)C2(O…`
CHEMBL3623456 ChEMBL	P49327	7.70 ~20.0 nM	419.5 Da LogP 4.30 TPSA 56.4	✓ Ro5	✓ Clean	`CN(C[C@@H]1CCN(C(=O)C2CC2)C1)C(=O)c1ccc(-c2ccc3…`
CHEMBL3646803 ChEMBL	P49327	7.70 ~20.0 nM	442.5 Da LogP 3.79 TPSA 73.3	✓ Ro5	✓ Clean	`Cn1nc(C[C@@H]2CCN(C(=O)C3CC3)C2)n(-c2ccc(-c3ccc…`
CHEMBL4126247 ChEMBL	P49327	7.70 ~20.0 nM	464.6 Da LogP 4.28 TPSA 65.9	✓ Ro5	✓ Clean	`O=C(C1CC1)N1CC[C@@H](CN2C(=O)C3(CC3)N=C2c2ccc(-…`
CHEMBL4127623 ChEMBL	P49327	7.70 ~20.0 nM	464.6 Da LogP 4.28 TPSA 65.9	✓ Ro5	✓ Clean	`O=C(C1CC1)N1CC[C@@H](CN2C(=O)C3(CC3)N=C2c2ccc(-…`
CHEMBL5802102 ChEMBL	P49327	7.69 ~20.4 nM	517.6 Da LogP 4.53 TPSA 73.2	1 viol.	✓ Clean	`CC1(C)N=C(c2ccc(-c3ccc4cc(F)ccc4c3)cc2F)N(C[C@@…`
CHEMBL4129012 ChEMBL	P49327	7.66 ~21.9 nM	485.6 Da LogP 3.76 TPSA 70.8	✓ Ro5	✓ Clean	`Cn1ncc2cc(-c3ccc(C4=NC5(CC5)C(=O)N4C[C@@H]4CCN(…`
CHEMBL4127804 ChEMBL	P49327	7.64 ~22.9 nM	490.6 Da LogP 4.80 TPSA 65.9	✓ Ro5	✓ Clean	`O=C(C1CC1)N1CC[C@@H](CN2C(=O)C3(CC3)N=C2c2ccc(-…`
CHEMBL4127964 ChEMBL	P49327	7.60 ~25.1 nM	481.6 Da LogP 5.03 TPSA 53.0	1 viol.	✓ Clean	`O=C(C1CC1)N1CC[C@@H](CN2C(=O)C3(CC3)N=C2c2ccc(-…`
CHEMBL4575847 ChEMBL	P49327	7.58 ~26.3 nM	404.5 Da LogP 2.05 TPSA 78.7	✓ Ro5	✓ Clean	`Cn1ncc2ccc(-c3ccc(C(=O)N4CCN(C(=O)C5(O)CC5)CC4)…`
CHEMBL4125752 ChEMBL	P49327	7.55 ~28.2 nM	493.6 Da LogP 4.13 TPSA 70.8	✓ Ro5	✓ Clean	`Cn1cc(-c2ccc(-c3ccc(C4=NC5(CC5)C(=O)N4C[C@@H]4C…`
CHEMBL4128143 ChEMBL	P49327	7.55 ~28.2 nM	467.6 Da LogP 4.87 TPSA 66.1	✓ Ro5	✓ Clean	`CC1(C(=O)N2CC[C@@H](CN3C(=O)C4(CC4)N=C3c3ccc(-c…`
CHEMBL5822742 ChEMBL	P49327	7.55 ~28.2 nM	487.6 Da LogP 5.02 TPSA 53.0	1 viol.	✓ Clean	`CC1(C)N=C(c2ccc(-c3ccc4cc(F)ccc4c3)cc2F)N(CC2CN…`
4XN ChEMBL	P49327	7.52 ~30.2 nM	467.6 Da LogP 3.62 TPSA 70.8	✓ Ro5	✓ Clean	`Cn1c2ccc(cc2cn1)c3ccc(cc3)C4=NC5(CC5)C(=O)N4C[C…`
CHEMBL3617746 ChEMBL	P49327	7.52 ~30.2 nM	529.6 Da LogP 3.63 TPSA 91.0	1 viol.	✓ Clean	`Cn1cc(-c2ccc(-c3ccc(C4=NC(C)(C)C(=O)N4C[C@@H]4C…`
CHEMBL5824348 ChEMBL	P49327	7.52 ~30.2 nM	503.5 Da LogP 4.14 TPSA 73.2	1 viol.	✓ Clean	`CC1(C)N=C(c2ccc(-c3ccc4cc(F)ccc4c3)cc2F)N(CC2CN…`
CHEMBL4129575 ChEMBL	P49327	7.50 ~31.6 nM	453.5 Da LogP 3.61 TPSA 81.7	✓ Ro5	✓ Clean	`O=C(C1CC1)N1CC[C@@H](CN2C(=O)C3(CC3)N=C2c2ccc(-…`
CHEMBL4518496 ChEMBL	P49327	7.50 ~31.6 nM	401.5 Da LogP 2.71 TPSA 73.7	✓ Ro5	✓ Clean	`O=C(c1ccc(-c2ccc3ccccc3n2)cc1)N1CCN(C(=O)C2(O)C…`
CHEMBL4129431 ChEMBL	P49327	7.48 ~33.1 nM	453.5 Da LogP 3.61 TPSA 81.7	✓ Ro5	✓ Clean	`O=C(C1CC1)N1CC[C@@H](CN2C(=O)C3(CC3)N=C2c2ccc(-…`
CHEMBL4466578 ChEMBL	P49327	7.48 ~33.1 nM	403.5 Da LogP 2.65 TPSA 65.8	✓ Ro5	✓ Clean	`Cn1c(-c2ccc(C(=O)N3CCN(C(=O)C4(O)CC4)CC3)cc2)cc…`
CHEMBL5867199 ChEMBL	P49327	7.48 ~33.1 nM	501.6 Da LogP 5.41 TPSA 53.0	2 viol.	✓ Clean	`CC1(C)N=C(c2ccc(-c3ccc4cc(F)ccc4c3)cc2F)N(C[C@@…`
CHEMBL5957211 ChEMBL	P49327	7.48 ~33.1 nM	501.6 Da LogP 5.41 TPSA 53.0	2 viol.	✓ Clean	`CC1(C)N=C(c2ccc(-c3ccc4cc(F)ccc4c3)cc2F)N(CC2CC…`
CHEMBL5922011 ChEMBL	P49327	7.47 ~33.9 nM	497.6 Da LogP 5.58 TPSA 53.0	1 viol.	✓ Clean	`Cc1cc(-c2ccc3cc(F)ccc3c2)ccc1C1=NC(C)(C)C(=O)N1…`
CHEMBL6003285 ChEMBL	P49327	7.46 ~34.7 nM	487.6 Da LogP 5.02 TPSA 53.0	1 viol.	✓ Clean	`CC1(C)N=C(c2ccc(-c3ccc4cccc(F)c4c3)cc2F)N(CC2CN…`
CHEMBL5788711 ChEMBL	P49327	7.45 ~35.5 nM	501.6 Da LogP 5.41 TPSA 53.0	2 viol.	✓ Clean	`CC1(C(=O)N2CC(CN3C(=O)C(C)(C)N=C3c3ccc(-c4ccc5c…`
CHEMBL4126768 ChEMBL	P49327	7.44 ~36.3 nM	469.5 Da LogP 3.59 TPSA 86.4	✓ Ro5	✓ Clean	`O=C(N1CC[C@@H](CN2C(=O)C3(CC3)N=C2c2ccc(-c3ccc4…`
CHEMBL3646810 ChEMBL	P49327	7.40 ~39.8 nM	436.5 Da LogP 3.18 TPSA 80.2	✓ Ro5	✓ Clean	`COc1ccc(-c2ccc(-n3c(C[C@@H]4CCN(C(=O)C5CC5)C4)n…`
CHEMBL5985038 ChEMBL	P49327	7.40 ~39.8 nM	492.6 Da LogP 5.04 TPSA 65.9	1 viol.	✓ Clean	`CC1(C)N=C(c2ccc(-c3ccc(-c4ccncc4)cc3)cc2)N(C[C@…`
CHEMBL3623462 ChEMBL	P49327	7.39 ~40.7 nM	454.6 Da LogP 4.46 TPSA 68.8	✓ Ro5	✓ Clean	`CC1(C)N=C(c2ccc(-c3c[nH]c4ccccc34)cc2)N(C[C@@H]…`
CHEMBL4126984 ChEMBL	P49327	7.39 ~40.7 nM	452.6 Da LogP 4.21 TPSA 68.8	✓ Ro5	✓ Clean	`O=C(C1CC1)N1CC[C@@H](CN2C(=O)C3(CC3)N=C2c2ccc(-…`
CHEMBL5827707 ChEMBL	P49327	7.39 ~40.7 nM	490.6 Da LogP 4.92 TPSA 76.8	✓ Ro5	✓ Clean	`Cc1cc(-c2ccc3cc(C#N)ccc3c2)ccc1C1=NC(C)(C)C(=O)…`
CHEMBL4126126 ChEMBL	P49327	7.38 ~41.7 nM	470.6 Da LogP 4.34 TPSA 65.9	✓ Ro5	✓ Clean	`O=C(C1CC1)N1CC[C@@H](CN2C(=O)C3(CC3)N=C2c2ccc(-…`
CHEMBL5760930 ChEMBL	P49327	7.37 ~42.7 nM	501.6 Da LogP 5.41 TPSA 53.0	2 viol.	✓ Clean	`CC1(C)N=C(c2ccc(-c3ccc4cccc(F)c4c3)cc2F)N(CC2CC…`
CHEMBL6034162 ChEMBL	P49327	7.37 ~42.7 nM	511.6 Da LogP 5.97 TPSA 53.0	2 viol.	✓ Clean	`Cc1cc(-c2ccc3cc(F)ccc3c2)ccc1C1=NC(C)(C)C(=O)N1…`
CHEMBL6049457 ChEMBL	P49327	7.37 ~42.7 nM	501.6 Da LogP 5.41 TPSA 53.0	2 viol.	✓ Clean	`CC1(C)N=C(c2ccc(-c3ccc4cccc(F)c4c3)cc2F)N(C[C@@…`
CHEMBL4126304 ChEMBL	P49327	7.34 ~45.7 nM	453.5 Da LogP 4.48 TPSA 66.1	✓ Ro5	✓ Clean	`O=C(C1CC1)N1CC[C@@H](CN2C(=O)C3(CC3)N=C2c2ccc(-…`
CHEMBL5974575 ChEMBL	P49327	7.34 ~45.7 nM	483.6 Da LogP 5.27 TPSA 53.0	1 viol.	✓ Clean	`CC1(C)N=C(c2ccc(-c3ccc4cccc(F)c4c3)cc2)N(C[C@@H…`
CHEMBL5977971 ChEMBL	P49327	7.34 ~45.7 nM	484.6 Da LogP 4.67 TPSA 65.9	✓ Ro5	✓ Clean	`CC1(C)N=C(c2ccc(-c3ccc4cccnc4c3)cc2F)N(C[C@@H]2…`
CHEMBL3617741 ChEMBL	P49327	7.32 ~47.9 nM	454.6 Da LogP 4.46 TPSA 68.8	✓ Ro5	✓ Clean	`CC1(C)N=C(c2ccc(-c3ccc4[nH]ccc4c3)cc2)N(C[C@@H]…`
CHEMBL4129046 ChEMBL	P49327	7.30 ~50.1 nM	448.0 Da LogP 4.39 TPSA 53.0	✓ Ro5	✓ Clean	`O=C(C1CC1)N1CC[C@@H](CN2C(=O)C3(CC3)N=C2c2ccc(-…`
CHEMBL4127608 ChEMBL	P49327	7.29 ~51.3 nM	481.6 Da LogP 3.93 TPSA 70.8	✓ Ro5	✓ Clean	`Cc1cc(-c2ccc3c(cnn3C)c2)ccc1C1=NC2(CC2)C(=O)N1C…`
CHEMBL6032013 ChEMBL	P49327	7.28 ~52.5 nM	510.6 Da LogP 5.18 TPSA 65.9	2 viol.	✓ Clean	`CC1(C)N=C(c2ccc(-c3ccc(-c4ccncc4)cc3)cc2F)N(C[C…`
CHEMBL5839177 ChEMBL	P49327	7.27 ~53.7 nM	523.7 Da LogP 5.08 TPSA 70.8	2 viol.	✓ Clean	`Cc1cc(-c2ccc(-c3cnn(C)c3)cc2)ccc1C1=NC(C)(C)C(=…`
KUA ChEMBL	P49327	7.27 ~53.7 nM	391.4 Da LogP 2.30 TPSA 86.9	✓ Ro5	✓ Clean	`c1ccc2c(c1)nc(o2)c3ccc(cc3)C(=O)N4CCN(CC4)C(=O)…`
CHEMBL5749984 ChEMBL	P49327	7.26 ~55.0 nM	484.6 Da LogP 4.67 TPSA 65.9	✓ Ro5	✓ Clean	`CC1(C)N=C(c2ccc(-c3ccc4cnccc4c3)cc2F)N(C[C@@H]2…`
CHEMBL5855781 ChEMBL	P49327	7.26 ~55.0 nM	483.6 Da LogP 5.27 TPSA 53.0	1 viol.	✓ Clean	`CC1(C)N=C(c2ccc(-c3ccc4cc(F)ccc4c3)cc2)N(C[C@@H…`
CHEMBL5876718 ChEMBL	P49327	7.26 ~55.0 nM	527.6 Da LogP 4.91 TPSA 70.8	1 viol.	✓ Clean	`Cn1cc(-c2ccc(-c3ccc(C4=NC(C)(C)C(=O)N4C[C@@H]4C…`
CHEMBL5969695 ChEMBL	P49327	7.26 ~55.0 nM	484.6 Da LogP 4.67 TPSA 65.9	✓ Ro5	✓ Clean	`CC1(C)N=C(c2ccc(-c3ccc4cnccc4c3)cc2F)N(CC2CCN(C…`
CHEMBL5997576 ChEMBL	P49327	7.26 ~55.0 nM	515.6 Da LogP 5.80 TPSA 53.0	2 viol.	✓ Clean	`CC1(C(=O)N2CC[C@@H](CN3C(=O)C(C)(C)N=C3c3ccc(-c…`
CHEMBL3617742 ChEMBL	P49327	7.25 ~56.2 nM	466.6 Da LogP 4.53 TPSA 65.9	✓ Ro5	✓ Clean	`CC1(C)N=C(c2ccc(-c3ccc4cccnc4c3)cc2)N(C[C@@H]2C…`
CHEMBL4570684 ChEMBL	P49327	7.24 ~57.5 nM	407.5 Da LogP 2.77 TPSA 73.7	✓ Ro5	✓ Clean	`O=C(c1ccc(-c2nc3ccccc3s2)cc1)N1CCN(C(=O)C2(O)CC…`
CHEMBL5858978 ChEMBL	P49327	7.23 ~58.9 nM	466.6 Da LogP 4.53 TPSA 65.9	✓ Ro5	✓ Clean	`CC1(C)N=C(c2ccc(-c3ccc4cnccc4c3)cc2)N(C[C@@H]2C…`
CHEMBL5870379 ChEMBL	P49327	7.22 ~60.3 nM	503.6 Da LogP 3.12 TPSA 91.0	1 viol.	✓ Clean	`Cn1cnc2cc(-c3ccc(C4=NC(C)(C)C(=O)N4C[C@@H]4CCN(…`
CHEMBL4445590 ChEMBL	P49327	7.21 ~61.7 nM	409.4 Da LogP 2.44 TPSA 86.9	✓ Ro5	✓ Clean	`O=C(c1ccc(-c2nc3cc(F)ccc3o2)cc1)N1CCN(C(=O)C2(O…`
CHEMBL5943600 ChEMBL	P49327	7.20 ~63.1 nM	513.6 Da LogP 4.52 TPSA 70.8	1 viol.	✓ Clean	`Cn1cc(-c2ccc(-c3ccc(C4=NC(C)(C)C(=O)N4C[C@@H]4C…`
CHEMBL6030711 ChEMBL	P49327	7.20 ~63.1 nM	497.6 Da LogP 4.56 TPSA 70.8	✓ Ro5	✓ Clean	`Cc1cc(-c2ccc3c(cnn3C)c2)ccc1C1=NC(C)(C)C(=O)N1C…`
CHEMBL5863279 ChEMBL	P49327	7.18 ~66.1 nM	501.6 Da LogP 4.40 TPSA 70.8	1 viol.	✓ Clean	`Cn1ncc2cc(-c3ccc(C4=NC(C)(C)C(=O)N4C[C@@H]4CCN(…`
CHEMBL6035580 ChEMBL	P49327	7.18 ~66.1 nM	513.6 Da LogP 4.52 TPSA 70.8	1 viol.	✓ Clean	`Cn1cc(-c2ccc(-c3ccc(C4=NC(C)(C)C(=O)N4CC4CN(C(=…`
CHEMBL5881362 ChEMBL	P49327	7.17 ~67.6 nM	470.5 Da LogP 4.28 TPSA 65.9	✓ Ro5	✓ Clean	`CC1(C)N=C(c2ccc(-c3ccc4cnccc4c3)cc2F)N(CC2CN(C(…`
CHEMBL4127027 ChEMBL	P49327	7.16 ~69.2 nM	453.5 Da LogP 3.23 TPSA 70.8	✓ Ro5	✓ Clean	`Cn1ncc2cc(-c3ccc(C4=NC5(CC5)C(=O)N4CC4CN(C(=O)C…`
CHEMBL4575998 ChEMBL	P49327	7.16 ~69.2 nM	425.9 Da LogP 2.96 TPSA 86.9	✓ Ro5	✓ Clean	`O=C(c1ccc(-c2nc3cc(Cl)ccc3o2)cc1)N1CCN(C(=O)C2(…`
CHEMBL6039031 ChEMBL	P49327	7.16 ~69.2 nM	472.6 Da LogP 4.60 TPSA 68.8	✓ Ro5	✓ Clean	`CC1(C)N=C(c2ccc(-c3c[nH]c4ccccc34)cc2F)N(CC2CCN…`
CHEMBL6058681 ChEMBL	P49327	7.16 ~69.2 nM	472.6 Da LogP 4.60 TPSA 68.8	✓ Ro5	✓ Clean	`CC1(C)N=C(c2ccc(-c3c[nH]c4ccccc34)cc2F)N(C[C@@H…`
CHEMBL6051120 ChEMBL	P49327	7.14 ~72.4 nM	516.6 Da LogP 5.60 TPSA 68.8	2 viol.	✓ Clean	`CC1(c2ccccc2)N=C(c2ccc(-c3ccc4[nH]ccc4c3)cc2)N(…`
CHEMBL5750822 ChEMBL	P49327	7.12 ~75.9 nM	509.7 Da LogP 4.69 TPSA 70.8	1 viol.	✓ Clean	`Cc1cc(-c2ccc(-c3cnn(C)c3)cc2)ccc1C1=NC(C)(C)C(=…`
CHEMBL1834184 ChEMBL	P49327	7.10 ~79.4 nM	391.5 Da LogP 4.15 TPSA 75.4	✓ Ro5	✓ Clean	`CCC(=O)N[C@H]1CC[C@@H](C(=O)N(C)c2ccc(-c3nc4ccc…`
CHEMBL4129242 ChEMBL	P49327	7.10 ~79.4 nM	483.6 Da LogP 4.25 TPSA 75.3	✓ Ro5	✓ Clean	`O=C([C@@H]1CCCO1)N1CC[C@@H](CN2C(=O)C3(CC3)N=C2…`
CHEMBL5929854 ChEMBL	P49327	7.10 ~79.4 nM	501.6 Da LogP 4.40 TPSA 70.8	1 viol.	✓ Clean	`Cn1cnc2cc(-c3ccc(C4=NC(C)(C)C(=O)N4C[C@@H]4CCN(…`
CHEMBL5990353 ChEMBL	P49327	7.10 ~79.4 nM	497.6 Da LogP 4.56 TPSA 70.8	✓ Ro5	✓ Clean	`Cc1cc(-c2ccc3c(c2)ncn3C)ccc1C1=NC(C)(C)C(=O)N1C…`
CHEMBL5976657 ChEMBL	P49327	7.09 ~81.3 nM	455.6 Da LogP 4.73 TPSA 66.1	✓ Ro5	✓ Clean	`CC1(C)N=C(c2ccc(-c3ccc4occc4c3)cc2)N(C[C@@H]2CC…`
CHEMBL4129240 ChEMBL	P49327	7.08 ~83.2 nM	495.6 Da LogP 4.40 TPSA 70.8	✓ Ro5	✓ Clean	`Cn1ncc2cc(-c3ccc(C4=NC5(CCCC5)C(=O)N4C[C@@H]4CC…`
CHEMBL5860543 ChEMBL	P49327	7.07 ~85.1 nM	503.6 Da LogP 3.12 TPSA 91.0	1 viol.	✓ Clean	`Cn1ncc2cc(-c3ccc(C4=NC(C)(C)C(=O)N4C[C@@H]4CCN(…`
CHEMBL4565279 ChEMBL	P49327	7.05 ~89.1 nM	409.4 Da LogP 2.44 TPSA 86.9	✓ Ro5	✓ Clean	`O=C(c1ccc(-c2nc3ccc(F)cc3o2)cc1)N1CCN(C(=O)C2(O…`
CHEMBL5802991 ChEMBL	P49327	7.05 ~89.1 nM	470.5 Da LogP 4.28 TPSA 65.9	✓ Ro5	✓ Clean	`CC1(C)N=C(c2ccc(-c3ccc4cccnc4c3)cc2F)N(CC2CN(C(…`
CHEMBL5923558 ChEMBL	P49327	7.04 ~91.2 nM	499.6 Da LogP 3.29 TPSA 91.0	✓ Ro5	✓ Clean	`Cc1cc(-c2ccc3c(c2)ncn3C)ccc1C1=NC(C)(C)C(=O)N1C…`
CHEMBL3617744 ChEMBL	P49327	7.03 ~93.3 nM	487.6 Da LogP 4.01 TPSA 70.8	✓ Ro5	✓ Clean	`Cn1ncc2cc(-c3ccc(C4=NC(C)(C)C(=O)N4C[C@@H]4CCN(…`
CHEMBL5892433 ChEMBL	P49327	7.02 ~95.5 nM	469.6 Da LogP 4.88 TPSA 53.0	✓ Ro5	✓ Clean	`CC1(C)N=C(c2ccc(-c3ccc4cc(F)ccc4c3)cc2)N(CC2CN(…`
CHEMBL4440104 ChEMBL	P49327	7.01 ~97.7 nM	425.9 Da LogP 2.96 TPSA 86.9	✓ Ro5	✓ Clean	`O=C(c1ccc(-c2nc3ccc(Cl)cc3o2)cc1)N1CCN(C(=O)C2(…`
CHEMBL5798983 ChEMBL	P49327	7.00 ~100.0 nM	487.6 Da LogP 4.01 TPSA 70.8	✓ Ro5	✓ Clean	`Cn1cnc2cc(-c3ccc(C4=NC(C)(C)C(=O)N4CC4CN(C(=O)C…`
CHEMBL5788930 ChEMBL	P49327	6.99 ~102.3 nM	483.6 Da LogP 4.17 TPSA 70.8	✓ Ro5	✓ Clean	`Cc1cc(-c2ccc3c(c2)ncn3C)ccc1C1=NC(C)(C)C(=O)N1C…`
CHEMBL5829181 ChEMBL	P49327	6.99 ~102.3 nM	495.6 Da LogP 4.38 TPSA 70.8	✓ Ro5	✓ Clean	`Cn1cc(-c2ccc(-c3ccc(C4=NC(C)(C)C(=O)N4C[C@@H]4C…`
CHEMBL4454062 ChEMBL	P49327	6.96 ~109.6 nM	402.9 Da LogP 2.96 TPSA 60.9	✓ Ro5	✓ Clean	`O=C(c1ccc(-c2cc(Cl)ccc2F)cc1)N1CCN(C(=O)C2(O)CC…`
CHEMBL4457855 ChEMBL	P49327	6.96 ~109.6 nM	402.9 Da LogP 2.96 TPSA 60.9	✓ Ro5	✓ Clean	`O=C(c1ccc(-c2ccc(Cl)cc2F)cc1)N1CCN(C(=O)C2(O)CC…`
CHEMBL5917086 ChEMBL	P49327	6.96 ~109.6 nM	473.6 Da LogP 3.62 TPSA 70.8	✓ Ro5	✓ Clean	`Cn1ncc2cc(-c3ccc(C4=NC(C)(C)C(=O)N4CC4CN(C(=O)C…`
CHEMBL5865379 ChEMBL	P49327	6.94 ~114.8 nM	490.6 Da LogP 4.73 TPSA 65.9	✓ Ro5	✓ Clean	`CC1(C)N=C(c2ccc(-c3nc4ccccc4s3)cc2F)N(C[C@@H]2C…`
CHEMBL4126572 ChEMBL	P49327	6.92 ~120.2 nM	464.6 Da LogP 4.28 TPSA 65.9	✓ Ro5	✓ Clean	`O=C(C1CC1)N1CC[C@@H](CN2C(=O)C3(CC3)N=C2c2ccc(-…`
CHEMBL5768401 ChEMBL	P49327	6.92 ~120.2 nM	473.5 Da LogP 4.82 TPSA 66.1	✓ Ro5	✓ Clean	`CC1(C)N=C(c2ccc(-c3ccc4occc4c3)cc2)N(C[C@@H]2CC…`

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
ZINC12503237 ZINC	1.000	223.3 Da LogP 1.11 TPSA 72.7	✓ Ro5	✓ Clean	`C/C=C/C/C=C\CCC(=O)[C@H]1O[C@H]1C(N)=O`
ZINC12503240 ZINC	1.000	223.3 Da LogP 1.11 TPSA 72.7	✓ Ro5	✓ Clean	`C/C=C\C/C=C/CCC(=O)[C@H]1O[C@H]1C(N)=O`
ZINC1281 ZINC	1.000	296.2 Da LogP 4.36 TPSA 49.3	✓ Ro5	✓ Clean	`O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl`
ZINC136146 ZINC	1.000	287.2 Da LogP 4.56 TPSA 40.5	✓ Ro5	✓ Clean	`Oc1ccc(Cl)cc1Sc1cc(Cl)ccc1O`
ZINC1532443 ZINC	1.000	223.3 Da LogP 1.11 TPSA 72.7	✓ Ro5	✓ Clean	`C/C=C/C/C=C/CCC(=O)[C@@H]1O[C@@H]1C(N)=O`
ZINC1705577 ZINC	1.000	223.3 Da LogP 1.11 TPSA 72.7	✓ Ro5	✓ Clean	`C/C=C/C/C=C/CCC(=O)[C@@H]1O[C@H]1C(N)=O`
ZINC213208 ZINC	1.000	345.4 Da LogP 3.12 TPSA 63.2	✓ Ro5	✓ Clean	`CN(C)S(=O)(=O)c1ccc(-c2csc(-c3cccnc3)n2)cc1`
ZINC25764343 ZINC	1.000	345.5 Da LogP 2.67 TPSA 53.5	✓ Ro5	✓ Clean	`CCN(CC)S(=O)(=O)c1ccc(N2CCc3ccccc3C2)nc1`
ZINC4102315 ZINC	1.000	223.3 Da LogP 1.11 TPSA 72.7	✓ Ro5	✓ Clean	`C/C=C/C/C=C/CCC(=O)[C@H]1O[C@H]1C(N)=O`
ZINC4521306 ZINC	1.000	223.3 Da LogP 1.11 TPSA 72.7	✓ Ro5	✓ Clean	`C/C=C/C/C=C/CCC(=O)[C@H]1O[C@@H]1C(N)=O`
ZINC5004658 ZINC	1.000	223.3 Da LogP 1.11 TPSA 72.7	✓ Ro5	✓ Clean	`C/C=C\C/C=C\CCC(=O)[C@H]1O[C@H]1C(N)=O`
ZINC118714272 ZINC	0.875	428.5 Da LogP 3.77 TPSA 84.1	✓ Ro5	✓ Clean	`O=C(C1CC1)N1CC[C@H](Cc2n[nH]c(=O)n2-c2ccc(-c3cc…`
ZINC98208332 ZINC	0.875	428.5 Da LogP 3.77 TPSA 84.1	✓ Ro5	✓ Clean	`O=C(C1CC1)N1CC[C@@H](Cc2n[nH]c(=O)n2-c2ccc(-c3c…`
ZINC2506700 ZINC	0.800	340.6 Da LogP 4.47 TPSA 49.3	✓ Ro5	✓ Clean	`O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Br`
ZINC26395789 ZINC	0.800	279.7 Da LogP 3.85 TPSA 49.3	✓ Ro5	✓ Clean	`O=C(O)Cc1ccccc1Nc1c(F)cccc1Cl`
ZINC3607270 ZINC	0.800	309.3 Da LogP 4.02 TPSA 38.3	✓ Ro5	✓ Clean	`O=C(COc1ccccc1)Nc1ccc(SC(F)F)cc1`
ZINC33998501 ZINC	0.795	362.4 Da LogP 4.92 TPSA 77.8	✓ Ro5	✓ Clean	`O=C(c1ccc(O)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12`
ZINC3235314 ZINC	0.792	375.3 Da LogP 4.62 TPSA 47.6	✓ Ro5	✓ Clean	`O=C(COc1cccc(OC(F)F)c1)Nc1ccc(SC(F)F)cc1`
ZINC27663267 ZINC	0.787	345.4 Da LogP 3.12 TPSA 63.2	✓ Ro5	✓ Clean	`CN(C)S(=O)(=O)c1cccc(-c2csc(-c3cccnc3)n2)c1`
ZINC2502850 ZINC	0.771	373.5 Da LogP 3.90 TPSA 63.2	✓ Ro5	✓ Clean	`CCN(CC)S(=O)(=O)c1ccc(-c2csc(-c3cccnc3)n2)cc1`
ZINC352023 ZINC	0.767	344.5 Da LogP 3.73 TPSA 50.3	✓ Ro5	✓ Clean	`CN(C)S(=O)(=O)c1ccc(-c2csc(-c3ccccc3)n2)cc1`
ZINC25765622 ZINC	0.765	393.5 Da LogP 3.86 TPSA 53.5	✓ Ro5	✓ Clean	`CCN(c1ccccc1)S(=O)(=O)c1ccc(N2CCc3ccccc3C2)nc1`
ZINC8887718 ZINC	0.756	316.4 Da LogP 3.28 TPSA 59.9	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc(-c2csc(-c3cccnc3)n2)cc1`
ZINC2383046 ZINC	0.743	312.2 Da LogP 4.07 TPSA 69.6	✓ Ro5	✓ Clean	`O=C(O)Cc1ccccc1Nc1c(Cl)cc(O)cc1Cl`
ZINC1772572762 ZINC	0.741	409.4 Da LogP 2.44 TPSA 86.9	✓ Ro5	✓ Clean	`O=C(c1ccc(-c2nc3ccc(F)cc3o2)cc1)N1CCN(C(=O)C2(O…`
ZINC1473156 ZINC	0.740	388.2 Da LogP 4.78 TPSA 38.3	✓ Ro5	✓ Clean	`O=C(COc1cccc(Br)c1)Nc1ccc(SC(F)F)cc1`
ZINC16018905 ZINC	0.740	343.8 Da LogP 4.67 TPSA 38.3	✓ Ro5	✓ Clean	`O=C(COc1cccc(Cl)c1)Nc1ccc(SC(F)F)cc1`
ZINC3805798 ZINC	0.737	354.2 Da LogP 3.91 TPSA 75.6	✓ Ro5	✓ Clean	`O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl`
ZINC25784592 ZINC	0.735	373.5 Da LogP 3.45 TPSA 53.5	✓ Ro5	✓ Clean	`CC(C)N(C(C)C)S(=O)(=O)c1ccc(N2CCc3ccccc3C2)nc1`
ZINC59842900 ZINC	0.735	321.4 Da LogP 2.88 TPSA 49.6	✓ Ro5	✓ Clean	`CN1CCN(C(=O)c2ccc(-c3nc4ccccc4o3)cc2)CC1`
ZINC9609898 ZINC	0.731	350.5 Da LogP 3.34 TPSA 76.1	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc(-c2csc(NC(=O)C3CCCC3)n2)cc1`
ZINC59842894 ZINC	0.729	292.3 Da LogP 3.73 TPSA 46.3	✓ Ro5	✓ Clean	`O=C(c1ccc(-c2nc3ccccc3o2)cc1)N1CCCC1`
ZINC13558626 ZINC	0.722	310.2 Da LogP 4.45 TPSA 38.3	✓ Ro5	✓ Clean	`COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl`
ZINC19898608 ZINC	0.722	461.6 Da LogP 3.48 TPSA 97.8	✓ Ro5	✓ Clean	`COc1ccc(O[C@@H](C)C(=O)Nc2nc(-c3ccc(S(=O)(=O)N(…`
ZINC19898609 ZINC	0.722	461.6 Da LogP 3.48 TPSA 97.8	✓ Ro5	✓ Clean	`COc1ccc(O[C@H](C)C(=O)Nc2nc(-c3ccc(S(=O)(=O)N(C…`
ZINC59842895 ZINC	0.714	306.4 Da LogP 4.12 TPSA 46.3	✓ Ro5	✓ Clean	`O=C(c1ccc(-c2nc3ccccc3o2)cc1)N1CCCCC1`
ZINC14196877 ZINC	0.712	351.5 Da LogP 2.74 TPSA 53.5	✓ Ro5	✓ Clean	`CCN(CC)S(=O)(=O)c1ccc(N2CCc3sccc3C2)nc1`
ZINC39330321 ZINC	0.703	323.2 Da LogP 4.37 TPSA 32.3	✓ Ro5	✓ Clean	`CN(C)C(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl`
ZINC6095281 ZINC	0.703	312.2 Da LogP 4.07 TPSA 69.6	✓ Ro5	✓ Clean	`O=C(O)Cc1ccccc1Nc1c(Cl)ccc(O)c1Cl`
ZINC44699349 ZINC	0.700	412.2 Da LogP 3.45 TPSA 101.9	✓ Ro5	✓ Clean	`O=C(O)COC(=O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl`
ZINC44699432 ZINC	0.700	470.3 Da LogP 2.99 TPSA 128.2	✓ Ro5	✓ Clean	`O=C(O)COC(=O)COC(=O)COC(=O)Cc1ccccc1Nc1c(Cl)ccc…`
ZINC59842901 ZINC	0.700	308.3 Da LogP 2.97 TPSA 55.6	✓ Ro5	✓ Clean	`O=C(c1ccc(-c2nc3ccccc3o2)cc1)N1CCOCC1`
ZINC8937049 ZINC	0.700	353.5 Da LogP 2.80 TPSA 79.4	✓ Ro5	✓ Clean	`CC(C)C(=O)Nc1nc(-c2ccc(N(C)S(C)(=O)=O)cc2)cs1`
ZINC1196509 ZINC	0.698	429.6 Da LogP 4.44 TPSA 79.4	✓ Ro5	✓ Clean	`CC(C)c1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc…`
ZINC2506699 ZINC	0.697	268.1 Da LogP 4.23 TPSA 32.3	✓ Ro5	✓ Clean	`OCc1ccccc1Nc1c(Cl)cccc1Cl`
ZINC22060327 ZINC	0.694	312.2 Da LogP 4.07 TPSA 69.6	✓ Ro5	✓ Clean	`O=C(O)Cc1cc(O)ccc1Nc1c(Cl)cccc1Cl`
ZINC534650056 ZINC	0.692	365.5 Da LogP 4.13 TPSA 36.4	✓ Ro5	✓ Clean	`CC(C)N1CCN(C(=O)c2ccc(-c3ccc4scnc4c3)cc2)CC1`
ZINC11181330 ZINC	0.690	455.6 Da LogP 4.86 TPSA 79.4	✓ Ro5	✓ Clean	`CCN(CC)S(=O)(=O)c1ccc(-c2csc(-c3ccc(NC(=O)C4CC4…`
ZINC142478 ZINC	0.689	260.4 Da LogP 3.71 TPSA 42.0	✓ Ro5	✓ Clean	`Cc1ccc(-c2csc(NC(=O)C(C)C)n2)cc1`
ZINC92197172 ZINC	0.688	345.4 Da LogP 3.12 TPSA 63.2	✓ Ro5	✓ Clean	`CN(C)S(=O)(=O)c1ccccc1-c1nc(-c2cccnc2)cs1`

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 A0A0H3GRI3

Chemistry

ChEMBL CHEMBL3623457 ChEMBL CHEMBL3646811 ChEMBL CHEMBL3646807 ChEMBL CHEMBL3646804 ChEMBL 2W4 ChEMBL CHEMBL3623458 ChEMBL CHEMBL4450081 ChEMBL CHEMBL4462401 ChEMBL CHEMBL4553437 ChEMBL CHEMBL4440024 ChEMBL CHEMBL3623459 ChEMBL CHEMBL3646805 ChEMBL CHEMBL3646808 ChEMBL CHEMBL4529391 ChEMBL CHEMBL3623456 ChEMBL CHEMBL3646803 ChEMBL CHEMBL4126247 ChEMBL CHEMBL4127623 ChEMBL CHEMBL5802102 ChEMBL CHEMBL4129012 ChEMBL CHEMBL4127804 ChEMBL CHEMBL4127964 ChEMBL CHEMBL4575847 ChEMBL CHEMBL4125752 ChEMBL CHEMBL4128143 ChEMBL CHEMBL5822742 ChEMBL 4XN ChEMBL CHEMBL3617746 ChEMBL CHEMBL5824348 ChEMBL CHEMBL4129575 ChEMBL CHEMBL4518496 ChEMBL CHEMBL4129431 ChEMBL CHEMBL4466578 ChEMBL CHEMBL5867199 ChEMBL CHEMBL5957211 ChEMBL CHEMBL5922011 ChEMBL CHEMBL6003285 ChEMBL CHEMBL5788711 ChEMBL CHEMBL4126768 ChEMBL CHEMBL3646810 ChEMBL CHEMBL5985038 ChEMBL CHEMBL3623462 ChEMBL CHEMBL4126984 ChEMBL CHEMBL5827707 ChEMBL CHEMBL4126126 ChEMBL CHEMBL5760930 ChEMBL CHEMBL6034162 ChEMBL CHEMBL6049457 ChEMBL CHEMBL4126304 ChEMBL CHEMBL5974575 ChEMBL CHEMBL5977971 ChEMBL CHEMBL3617741 ChEMBL CHEMBL4129046 ChEMBL CHEMBL4127608 ChEMBL CHEMBL6032013 ChEMBL CHEMBL5839177 ChEMBL KUA ChEMBL CHEMBL5749984 ChEMBL CHEMBL5855781 ChEMBL CHEMBL5876718 ChEMBL CHEMBL5969695 ChEMBL CHEMBL5997576 ChEMBL CHEMBL3617742 ChEMBL CHEMBL4570684 ChEMBL CHEMBL5858978 ChEMBL CHEMBL5870379 ChEMBL CHEMBL4445590 ChEMBL CHEMBL5943600 ChEMBL CHEMBL6030711 ChEMBL CHEMBL5863279 ChEMBL CHEMBL6035580 ChEMBL CHEMBL5881362 ChEMBL CHEMBL4127027 ChEMBL CHEMBL4575998 ChEMBL CHEMBL6039031 ChEMBL CHEMBL6058681 ChEMBL CHEMBL6051120 ChEMBL CHEMBL5750822 ChEMBL CHEMBL1834184 ChEMBL CHEMBL4129242 ChEMBL CHEMBL5929854 ChEMBL CHEMBL5990353 ChEMBL CHEMBL5976657 ChEMBL CHEMBL4129240 ChEMBL CHEMBL5860543 ChEMBL CHEMBL4565279 ChEMBL CHEMBL5802991 ChEMBL CHEMBL5923558 ChEMBL CHEMBL3617744 ChEMBL CHEMBL5892433 ChEMBL CHEMBL4440104 ChEMBL CHEMBL5798983 ChEMBL CHEMBL5788930 ChEMBL CHEMBL5829181 ChEMBL CHEMBL4454062 ChEMBL CHEMBL4457855 ChEMBL CHEMBL5917086 ChEMBL CHEMBL5865379 ChEMBL CHEMBL4126572 ChEMBL CHEMBL5768401