KpATCC43816 Protein target profile

hypothetical protein

Accession: VK055_0984

Gene: AIK79606.1 3D evidence: AlphaFold DB model + ColabFold model Metabolism Not in network UniProt A0A0H3GMP8

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Length 240

Pocket druggability (P2Rank · AlphaFold DB model) 0.619

Direct ligand evidence 0 178 total records

Functional annotation 2 EC 3 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 0.62. Structure available AlphaFold DB model + ColabFold model Ligand evidence via structure/bioactivity 93 structural and 35 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 (%): 26.033 Lower values reduce human off-target concern.
Human E-value: 1.95e-09
Gut microbiome similarity: 1.5% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): N
DEG identity (%): 28.112 Higher values support similarity to known essential genes.

Structure confidence

ColabFold pLDDT: 96.57 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) 0.619

Structure A0A0H3GMP8

Pocket Pocket 1

Druggability (FPocket) 0.283

Structure A0A0H3GMP8

Pocket Pocket 6

ColabFold model

P2Rank 0.732 · Pocket 1

FPocket 0.473 · Pocket 12

Core conservation Accessory gene

Roary core

CoreCruncher accessory

Gut microbiome 72 / 4744 genomes with a hit

Prevalence 1.5%

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.

MAEQQPRPILITGAGRRIGLALAHHFLQQRQPVIVSYRTPYPAIDGLREAGALCLQADFSSDDGILTFAEAVKSHTNGLRAIIHNASDWMAEKPGVPLSTVINRMMQIHVHAPYLLNHALEALLRGHGHAASDIIHITDYVVERGSDKHIAYAASKAALDNMTRSFARKLAPEVKVNAIAPSLIMFNEGDDEAYRQQALDKSLMKIAPGEKEISDLIDYLFTSRYVTGRSFAVDGGRPLR

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

2 EC 3 GO

Subcellular localization

Localization: Cytoplasmic

Enzyme Commission (EC)

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.
GO:0004146 Catalysis of the reaction: 5,6,7,8-tetrahydrofolate + NADP+ = 7,8-dihydrofolate + NADPH + H+.
GO:0006730 The chemical reactions and pathways involving the transfer of one-carbon units in various oxidation states.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

13 records

Show feature table

Start	End	DB	Term	Name
3	239	PANTHER	PTHR43639	OXIDOREDUCTASE, SHORT-CHAIN DEHYDROGENASE/REDUCTASE FAMILY (AFU_ORTHOLOGUE AFUA_5G02870)
13	236	Pfam	PF13561	Enoyl-(Acyl carrier protein) reductase
7	237	SUPERFAMILY	SSF51735	NAD(P)-binding Rossmann-fold domains
7	237	InterPro	IPR036291	NAD(P)-binding domain superfamily
139	167	ProSitePatterns	PS00061	Short-chain dehydrogenases/reductases family signature.
139	167	InterPro	IPR020904	Short-chain dehydrogenase/reductase, conserved site
8	238	Gene3D	G3DSA:3.40.50.720	-
172	189	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
172	189	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
152	171	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
152	171	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
8	25	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
8	25	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR

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

0.619

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Surrounding area

Pocket 2 P2Rank #2

0.425

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Surrounding area

Pocket 3 P2Rank #3

0.008

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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 #6

0.283 Unusual size

Show in viewer

Surrounding area

Binding pockets · P2Rank

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

Pocket 1 P2Rank #1

0.732

Show in viewer

Surrounding area

Pocket 2 P2Rank #2

0.295

Show in viewer

Surrounding area

Pocket 3 P2Rank #3

0.003

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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_A0A0H3GMP8	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold VK055_0984	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.

178 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 128 records from similar proteins

Structural ligands 93 0 loaded crystals

Measured bioactivity 35 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

1CY PDB via homolog 251.7 Da · LogP 1.53 · TPSA 80.0 Open detail RCSB PDB

34X PDB via homolog Detail RCSB PDB

36E PDB via homolog Detail RCSB PDB

36G PDB via homolog Detail RCSB PDB

36I 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
1CY RCSB PDB	6HNC	O76290	251.7 Da LogP 1.53 TPSA 80.0	✓ Ro5	✓ Clean	`CC1(N=C(N=C(N1c2ccc(cc2)Cl)N)N)C`
34X RCSB PDB	4BO8	O54438	311.3 Da LogP 3.05 TPSA 85.0	✓ Ro5	✓ Clean	`c1ccc(cc1)c2cn(c(n2)N)NC(=O)Nc3ccccc3F`
36E RCSB PDB	4BNT	O54438	186.1 Da LogP 2.58 TPSA 28.7	✓ Ro5	✓ Clean	`c1ccc2c(c1)[nH]c(n2)C(F)(F)F`
36G RCSB PDB	4BO4	O54438	282.3 Da LogP 3.68 TPSA 41.6	✓ Ro5	✓ Clean	`COc1ccccc1NC(=O)N2CCCc3c2cccc3`
36I RCSB PDB	4BNY	O54438	297.4 Da LogP 3.19 TPSA 38.2	✓ Ro5	✓ Clean	`c1ccc(cc1)c2nc3ccsc3c(n2)N4CCOCC4`
36K RCSB PDB	4BO2	O54438	310.4 Da LogP 3.71 TPSA 68.2	✓ Ro5	✓ Clean	`CCn1c2ccccc2nc1NC(=O)Nc3ccccc3OC`
36P RCSB PDB	4BO6	O54438	312.4 Da LogP 4.07 TPSA 33.2	✓ Ro5	✓ Clean	`c1ccc2c(c1)CCN2C(=O)c3csc(n3)c4ccsc4`
3KH RCSB PDB	4WCD	O76290	218.2 Da LogP 1.06 TPSA 93.4	✓ Ro5	✓ Clean	`c1cc2c(cc1c3nnc(s3)N)[nH]nn2`
3KN RCSB PDB	4WCF	O76290	193.2 Da LogP 0.76 TPSA 90.7	✓ Ro5	✓ Clean	`c1cncc(c1N)c2nnc(s2)N`
3X3 RCSB PDB	4BO9	O54438	318.3 Da LogP 3.50 TPSA 66.0	✓ Ro5	✓ Clean	`c1ccc(cc1)n2nc(nn2)c3ccccc3OCc4ccco4`
4NR RCSB PDB	4CM4	O76290	243.2 Da LogP 1.88 TPSA 93.6	✓ Ro5	✓ Clean	`c1cc(ccc1c2cnc-3[nH]c(nc(c23)N)N)F`
5XC RCSB PDB	5FFF	A0A1A9TAK5	150.1 Da LogP 1.23 TPSA 35.5	✓ Ro5	✓ Clean	`c1cc2c(cc1C=O)OCO2`
6F4 RCSB PDB	5IZC	O76290	212.3 Da LogP 1.79 TPSA 63.8	✓ Ro5	✓ Clean	`c1cc(sc1)CNc2nnc(s2)N`
6JM RCSB PDB	5JCJ	O76290	286.2 Da LogP 2.28 TPSA 111.1	✓ Ro5	Alert	`c1cc(c(cc1C2=C(C(=O)c3cc(ccc3O2)O)O)O)O`
6JO RCSB PDB	5JDI	O76290	270.2 Da LogP 2.58 TPSA 90.9	✓ Ro5	✓ Clean	`c1cc(cc(c1)O)C2=C(C(=O)c3cc(ccc3O2)O)O`
6JP RCSB PDB	5JDC	O76290	302.3 Da LogP 2.52 TPSA 96.2	✓ Ro5	✓ Clean	`COc1ccc(cc1O)[C@@H]2CC(=O)c3c(cc(cc3O2)O)O`
6KT RCSB PDB	6GD4	O76290	193.2 Da LogP 0.98 TPSA 82.0	✓ Ro5	✓ Clean	`c1cc2c(cc1C(=O)N)sc(n2)N`
6QT RCSB PDB	5K6A	O76290	256.3 Da LogP 2.80 TPSA 66.8	✓ Ro5	✓ Clean	`c1cc(cc(c1)O)[C@H]2CC(=O)c3cc(ccc3O2)O`
8M5 RCSB PDB	4BNZ	O54438	250.3 Da LogP 3.43 TPSA 34.0	✓ Ro5	✓ Clean	`Cn1cc(c2c1cccc2)C(=O)Nc3ccccc3`
9KQ RCSB PDB	4BNU	O54438	273.3 Da LogP 2.88 TPSA 56.5	✓ Ro5	✓ Clean	`c1ccc(cc1)c2nc3ccccc3c(n2)n4cnnc4`
AEF RCSB PDB	5FF9	A0A1A9TAK5	137.2 Da LogP 0.89 TPSA 46.2	✓ Ro5	✓ Clean	`c1cc(ccc1CCN)O`
AOB RCSB PDB	4CM6	O76290	277.3 Da LogP 1.88 TPSA 111.3	✓ Ro5	✓ Clean	`c1ccc(cc1)C=Cc2c(c3c([nH]2)N=C(NC3=O)N)C#N`
AX1 RCSB PDB	3JQ9	Q581W1	295.3 Da LogP 1.10 TPSA 129.8	✓ Ro5	✓ Clean	`c1cc2c(cc1c3c(c4c([nH]3)N=C(NC4=O)N)C#N)OCO2`
AX2 RCSB PDB	3JQF	Q581W1	126.1 Da LogP -1.38 TPSA 116.7	✓ Ro5	✓ Clean	`c1(nc(nc(n1)N)N)N`
AX3 RCSB PDB	2X9N	O76290	166.2 Da LogP -0.39 TPSA 102.7	✓ Ro5	✓ Clean	`C1CC1Nc2nc(nc(n2)N)N`
AX4 RCSB PDB	3BMO	O76290	232.3 Da LogP 2.10 TPSA 77.8	✓ Ro5	✓ Clean	`Cc1ccc(cc1)Sc2cc(nc(n2)N)N`
AX5 RCSB PDB	3BMQ	O76290	232.3 Da LogP 1.93 TPSA 77.8	✓ Ro5	✓ Clean	`c1ccc(cc1)CSc2cc(nc(n2)N)N`
AX6 RCSB PDB	3JQG	Q581W1	262.3 Da LogP 1.94 TPSA 87.0	✓ Ro5	✓ Clean	`COc1ccc(cc1)CSc2cc(nc(n2)N)N`
AX7 RCSB PDB	3GN1	O76290	133.2 Da LogP 1.15 TPSA 54.7	✓ Ro5	✓ Clean	`c1ccc2c(c1)[nH]c(n2)N`
CC6 RCSB PDB	5JCX	O76290	286.2 Da LogP 2.28 TPSA 111.1	✓ Ro5	✓ Clean	`c1ccc(c(c1)C2=C(C(=O)c3c(cc(cc3O2)O)O)O)O`
D1D RCSB PDB	3JQF	Q581W1	152.2 Da LogP 0.10 TPSA 40.5	✓ Ro5	✓ Clean	`C1[C@H]([C@@H](CSS1)O)O`
D64 RCSB PDB	2VZ0	O76290	250.3 Da LogP 2.77 TPSA 77.8	✓ Ro5	✓ Clean	`Cc1ccc(cc1)c2ccc3c(c2)c(nc(n3)N)N`
DTD RCSB PDB	2X9N	O76290	152.2 Da LogP 0.10 TPSA 40.5	✓ Ro5	✓ Clean	`C1[C@@H]([C@H](CSS1)O)O`
DTT RCSB PDB	2YHI	Q581W1	154.3 Da LogP -0.43 TPSA 40.5	✓ Ro5	✓ Clean	`C([C@@H]([C@H](CS)O)O)S`
DTU RCSB PDB	2YHI	Q581W1	154.3 Da LogP -0.43 TPSA 40.5	✓ Ro5	✓ Clean	`C([C@H]([C@H](CS)O)O)S`
DTV RCSB PDB	2YHI	Q581W1	154.3 Da LogP -0.43 TPSA 40.5	✓ Ro5	✓ Clean	`C([C@H]([C@@H](CS)O)O)S`
DX1 RCSB PDB	3JQ6	Q581W1	246.3 Da LogP 1.83 TPSA 103.6	✓ Ro5	✓ Clean	`CC(C)c1c(nc2c(n1)c(nc(n2)N)N)C(C)C`
DX2 RCSB PDB	3JQ7	Q581W1	253.3 Da LogP 0.83 TPSA 129.6	✓ Ro5	✓ Clean	`c1ccc(cc1)c2c(nc3c(n2)c(nc(n3)N)N)N`
DX3 RCSB PDB	3JQ8	Q581W1	206.3 Da LogP 0.94 TPSA 102.2	✓ Ro5	✓ Clean	`CC1=Nc2c(nc(nc2NC1(C)C)N)N`
DX4 RCSB PDB	3JQA	Q581W1	167.2 Da LogP 0.60 TPSA 83.4	✓ Ro5	✓ Clean	`c1[nH]c2c(n1)C(=S)NC(=N2)N`
DX6 RCSB PDB	3JQB	Q581W1	254.3 Da LogP 1.62 TPSA 87.6	✓ Ro5	✓ Clean	`c1ccc(cc1)CCc2c[nH]c3c2C(=O)NC(=N3)N`
DX7 RCSB PDB	3JQD	Q581W1	251.2 Da LogP 1.37 TPSA 111.3	✓ Ro5	✓ Clean	`c1ccc(cc1)c2c(c3c([nH]2)N=C(NC3=O)N)C#N`
DX8 RCSB PDB	3JQE	Q581W1	281.3 Da LogP 1.38 TPSA 120.6	✓ Ro5	✓ Clean	`COc1ccc(cc1)c2c(c3c([nH]2)N=C(NC3=O)N)C#N`
EUB RCSB PDB	6GCK	O76290	281.3 Da LogP 3.33 TPSA 71.9	✓ Ro5	✓ Clean	`c1cc(ccc1COc2ccc3c(c2)sc(n3)N)C#N`
EUE RCSB PDB	6GCL	O76290	228.3 Da LogP 1.28 TPSA 73.0	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc2c(c1)sc(n2)N`
EUH RCSB PDB	6GCQ	O76290	250.3 Da LogP 3.49 TPSA 38.9	✓ Ro5	✓ Clean	`c1cc2c(cc1SC(F)(F)F)sc(n2)N`
EUK RCSB PDB	6GCP	O76290	341.3 Da LogP 5.48 TPSA 38.9	1 viol.	✓ Clean	`c1cc(c(cc1CSc2ccc3c(c2)sc(n3)N)Cl)Cl`
EV8 RCSB PDB	6GD0	O76290	452.5 Da LogP 2.83 TPSA 114.6	✓ Ro5	✓ Clean	`COC(=O)C1CCN(CC1)C(=O)c2ccc(cc2)CNC(=O)c3ccc4c(…`
EVW RCSB PDB	6GDP	O76290	359.5 Da LogP 4.40 TPSA 68.0	✓ Ro5	✓ Clean	`c1ccc(cc1)C(c2ccccc2)NC(=O)c3ccc4c(c3)sc(n4)N`
EVZ RCSB PDB	6GDO	O76290	441.6 Da LogP 4.20 TPSA 85.5	✓ Ro5	✓ Clean	`COC(=O)C1CCN(CC1)C(=O)c2ccc(cc2)CSc3ccc4c(c3)sc…`
EWK RCSB PDB	6GEX	O76290	405.5 Da LogP 5.10 TPSA 68.0	1 viol.	✓ Clean	`c1ccc(cc1)CNC(=O)c2ccc(cc2)CSc3ccc4c(c3)sc(n4)N`
EWT RCSB PDB	6GEY	O76290	352.2 Da LogP 4.12 TPSA 68.0	✓ Ro5	✓ Clean	`c1cc(c(cc1CNC(=O)c2ccc3c(c2)sc(n3)N)Cl)Cl`
FDB RCSB PDB	4CLR	O76290	164.2 Da LogP 0.14 TPSA 87.6	✓ Ro5	✓ Clean	`Cc1c[nH]c2c1C(=O)NC(=N2)N`
FOL RCSB PDB	3BMC	O76290	441.4 Da LogP -0.04 TPSA 213.3	1 viol.	✓ Clean	`c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCc2cnc3c…`
FQW RCSB PDB	4CMK	O76290	330.4 Da LogP 3.29 TPSA 87.6	✓ Ro5	✓ Clean	`c1ccc(cc1)CCc2c3c([nH]c2c4ccccc4)N=C(NC3=O)N`
FXE RCSB PDB	4BO0	O54438	326.4 Da LogP 3.23 TPSA 77.4	✓ Ro5	✓ Clean	`Cn1c2cccc(c2c(n1)NC(=O)Nc3ccccc3OC)OC`
GFE RCSB PDB	6HNR	O76290	286.2 Da LogP 2.18 TPSA 80.0	✓ Ro5	✓ Clean	`CC1(N=C(N=C(N1c2ccc(c(c2)Cl)Cl)N)N)C`
GJQ RCSB PDB	6HOW	O76290	379.2 Da LogP 3.05 TPSA 123.1	✓ Ro5	✓ Clean	`c1cc(ccc1[C@@H]2N=C(N=C(N2c3ccc(c(c3)Cl)Cl)N)N)…`
H0V RCSB PDB	4CM7	O76290	253.3 Da LogP 1.91 TPSA 93.6	✓ Ro5	✓ Clean	`c1ccc(cc1)CCc2c[nH]c3c2c(nc(n3)N)N`
IQW RCSB PDB	4CM1	O76290	239.3 Da LogP 2.10 TPSA 93.6	✓ Ro5	✓ Clean	`Cc1ccc(cc1)c2c[nH]c3c2c(nc(n3)N)N`
IZ9 RCSB PDB	4CM8	O76290	290.3 Da LogP 2.47 TPSA 117.4	✓ Ro5	✓ Clean	`Cc1ccc(cc1)C=Cc2c(c3c(nc(nc3[nH]2)N)N)C#N`
J2T RCSB PDB	4BO7	O54438	252.3 Da LogP 1.75 TPSA 68.0	✓ Ro5	✓ Clean	`c1cc2c(cc1Nc3ccc4nnnn4n3)CCC2`
JR2 RCSB PDB	4CLE	O76290	203.2 Da LogP 1.14 TPSA 70.8	✓ Ro5	✓ Clean	`c1c[nH]c2c1c(nc(n2)N)N3CCCC3`
JU2 RCSB PDB	3JQC	Q581W1	254.0 Da LogP 0.47 TPSA 111.3	✓ Ro5	✓ Clean	`C(#N)c1c2c([nH]c1Br)N=C(NC2=O)N`
JUO RCSB PDB	4CLD	O76290	260.3 Da LogP 0.96 TPSA 94.6	✓ Ro5	✓ Clean	`c1c(c2c([nH]1)nc(nc2N3CCSCC3)N)C#N`
KP2 RCSB PDB	4CM3	O76290	225.3 Da LogP 1.79 TPSA 93.6	✓ Ro5	✓ Clean	`c1ccc(cc1)c2c[nH]c3c2c(nc(n3)N)N`
KTZ RCSB PDB	4CME	O76290	329.4 Da LogP 3.94 TPSA 70.8	✓ Ro5	✓ Clean	`CN(C)c1c2c(c([nH]c2nc(n1)N)c3ccccc3)c4ccccc4`
LYA RCSB PDB	2X9G	O76290	427.4 Da LogP 0.67 TPSA 191.3	1 viol.	✓ Clean	`c1cc(ccc1CCc2c[nH]c3c2C(=O)N=C(N3)N)C(=O)N[C@@H…`
M2N RCSB PDB	4CMA	O76290	301.4 Da LogP 3.46 TPSA 93.6	✓ Ro5	✓ Clean	`c1ccc(cc1)c2c3c(nc(nc3[nH]c2c4ccccc4)N)N`
M4V RCSB PDB	4CMI	O76290	381.2 Da LogP 3.93 TPSA 87.6	✓ Ro5	✓ Clean	`c1ccc(cc1)c2c3c([nH]c2c4ccc(cc4)Br)N=C(NC3=O)N`
MCV RCSB PDB	3MCV	O76290	330.4 Da LogP 2.66 TPSA 96.3	✓ Ro5	✓ Clean	`COc1ccc(c(c1)CCc2csc3c2c(nc(n3)N)N)OC`
N0Z RCSB PDB	6TBX	O76290	215.2 Da LogP 0.98 TPSA 113.8	✓ Ro5	✓ Clean	`c1cc2c(cc1O)c3c(nc(nc3[nH]2)N)N`
NKH RCSB PDB	4BO1	O54438	342.8 Da LogP 4.16 TPSA 60.5	✓ Ro5	✓ Clean	`COc1cc(c(cc1Cl)OC)NC(=O)c2cccc3c2nccc3`
NWJ RCSB PDB	4CM5	O76290	332.4 Da LogP 2.49 TPSA 111.7	✓ Ro5	✓ Clean	`c1cc(cc(c1)c2c(c3c([nH]2)nc(nc3N4CCCC4)N)C#N)C=O`
O74 RCSB PDB	4BNX	O54438	347.8 Da LogP 4.53 TPSA 53.5	✓ Ro5	✓ Clean	`c1ccc2c(c1)C(=N/C(=C/3\C=CC=CC3=O)/N2)Nc4ccccc4…`
OZJ RCSB PDB	4CL8	O76290	278.3 Da LogP 1.47 TPSA 134.5	✓ Ro5	✓ Clean	`c1cc(cc(c1)c2c(c3c(nc(nc3[nH]2)N)N)C#N)C=O`
Q0K RCSB PDB	4CLX	O76290	240.3 Da LogP 1.81 TPSA 87.6	✓ Ro5	✓ Clean	`Cc1ccc(cc1)c2c[nH]c3c2C(=O)NC(=N3)N`
Q7U RCSB PDB	4BNV	O54438	300.7 Da LogP 3.87 TPSA 59.0	✓ Ro5	✓ Clean	`Cn1c2ccccc2nc1NC(=O)Nc3ccccc3Cl`
THJ RCSB PDB	3GED	A3DFK9	112.1 Da LogP -1.01 TPSA 57.2	✓ Ro5	✓ Clean	`[O-]S(=O)(=O)[S-]`
TMQ RCSB PDB	2X9V	O76290	370.4 Da LogP 2.16 TPSA 118.8	✓ Ro5	Alert	`Cc1c(ccc2c1c(nc([nH+]2)N)N)CNc3cc(c(c(c3)OC)OC)…`
U98 RCSB PDB	4BO3	O54438	317.3 Da LogP 2.49 TPSA 85.1	✓ Ro5	✓ Clean	`c1cc(cc(c1)Nc2c(cccn2)S(=O)(=O)N)C(F)(F)F`
UEN RCSB PDB	4CMB	O76290	325.4 Da LogP 4.09 TPSA 79.6	✓ Ro5	✓ Clean	`c1cc(ccc1c2c[nH]c3c2c(nc(n3)N)NC4CCCCC4)F`
UHX RCSB PDB	4CMG	O76290	349.4 Da LogP 3.60 TPSA 102.8	✓ Ro5	✓ Clean	`COc1ccc(cc1)c2c3c(nc(nc3[nH]c2c4ccc(cc4)F)N)N`
UIH RCSB PDB	4CMJ	O76290	380.2 Da LogP 4.22 TPSA 93.6	✓ Ro5	✓ Clean	`c1ccc(cc1)c2c3c(nc(nc3[nH]c2c4ccc(cc4)Br)N)N`
VGD RCSB PDB	2WD7	O76290	167.6 Da LogP 1.80 TPSA 54.7	✓ Ro5	✓ Clean	`c1cc2c(cc1Cl)[nH]c(n2)N`
VGF RCSB PDB	2WD8	O76290	368.3 Da LogP 5.64 TPSA 43.8	1 viol.	✓ Clean	`c1ccc(cc1)c2cccc3c2n(c(n3)N)Cc4ccc(c(c4)Cl)Cl`
VS8 RCSB PDB	4CMC	O76290	383.5 Da LogP 5.62 TPSA 79.6	1 viol.	✓ Clean	`c1ccc(cc1)c2c3c([nH]c2c4ccccc4)nc(nc3NC5CCCCC5)N`
W16 RCSB PDB	2YHI	Q581W1	163.6 Da LogP 0.90 TPSA 51.8	✓ Ro5	✓ Clean	`C(CCl)c1nnc(s1)N`
W8G RCSB PDB	4CLH	O76290	235.3 Da LogP 1.09 TPSA 70.8	✓ Ro5	✓ Clean	`c1c[nH]c2c1c(nc(n2)N)N3CCSCC3`
WHF RCSB PDB	2YHU	O76290	239.3 Da LogP 2.00 TPSA 68.9	✓ Ro5	✓ Clean	`c1cc(sc1)C(=O)CCc2nnc(s2)N`
WI4 RCSB PDB	4BO5	O54438	271.7 Da LogP 3.06 TPSA 55.6	✓ Ro5	✓ Clean	`c1ccc(c(c1)Nc2ncnc(n2)n3cccc3)Cl`
XP0 RCSB PDB	4CLO	O76290	303.4 Da LogP 2.54 TPSA 70.8	✓ Ro5	✓ Clean	`c1ccc(cc1)C#Cc2c[nH]c3c2c(nc(n3)N)N4CCCC4`
YGL RCSB PDB	4CM9	O76290	302.3 Da LogP 3.17 TPSA 87.6	✓ Ro5	✓ Clean	`c1ccc(cc1)c2c3c([nH]c2c4ccccc4)N=C(NC3=O)N`

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
CHEMBL5184936 ChEMBL	Q581W1	10.00 ~0.1 nM	526.6 Da LogP 2.82 TPSA 153.4	1 viol.	✓ Clean	`COC(=O)C1CCN(C(=O)c2ccc(N(Cc3ccccc3)Cc3cnc4nc(N…`
CHEMBL5201183 ChEMBL	Q581W1	10.00 ~0.1 nM	399.5 Da LogP 2.84 TPSA 123.9	✓ Ro5	✓ Clean	`CCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)c2ccccc2)c…`
CHEMBL5204239 ChEMBL	Q581W1	10.00 ~0.1 nM	414.5 Da LogP 2.17 TPSA 144.7	✓ Ro5	✓ Clean	`Nc1nc(N)c2nc(CNc3ccc(C(=O)NCCc4ccccc4)cc3)cnc2n1`
CHEMBL5175012 ChEMBL	Q581W1	9.00 ~1.0 nM	371.4 Da LogP 2.43 TPSA 132.7	✓ Ro5	✓ Clean	`Nc1nc(N)c2nc(CNc3ccc(C(=O)c4ccccc4)cc3)cnc2n1`
CHEMBL5182125 ChEMBL	Q581W1	9.00 ~1.0 nM	454.5 Da LogP 1.30 TPSA 163.1	1 viol.	✓ Clean	`COC(=O)C1CCN(C(=O)c2ccc(SCc3cnc4nc(N)nc(N)c4n3)…`
CHEMBL5199171 ChEMBL	Q581W1	9.00 ~1.0 nM	478.6 Da LogP 2.03 TPSA 153.4	✓ Ro5	✓ Clean	`CCOC(=O)C1CCN(C(=O)c2ccc(N(CC)Cc3cnc4nc(N)nc(N)…`
CHEMBL5200612 ChEMBL	Q581W1	8.40 ~4.0 nM	479.5 Da LogP -0.01 TPSA 190.5	✓ Ro5	Alert	`NC(=O)C1CCCN1C(=O)Cc1ccc(N(CCCO)Cc2cnc3nc(N)nc(…`
CHEMBL26006 ChEMBL	Q581W1	8.00 ~10.0 nM	317.4 Da LogP 2.35 TPSA 115.6	✓ Ro5	✓ Clean	`Nc1nc(N)c2nc(CNc3cccc4ccccc34)cnc2n1`
CHEMBL5175397 ChEMBL	Q581W1	8.00 ~10.0 nM	363.3 Da LogP 1.53 TPSA 132.7	✓ Ro5	✓ Clean	`Nc1nc(N)c2nc(C(=O)NCc3cccc(C(F)(F)F)c3)cnc2n1`
CHEMBL5188304 ChEMBL	Q581W1	8.00 ~10.0 nM	493.6 Da LogP 0.24 TPSA 190.5	✓ Ro5	Alert	`NC(=O)C1CCN(C(=O)Cc2ccc(N(CCCO)Cc3cnc4nc(N)nc(N…`
CHEMBL5197107 ChEMBL	Q581W1	8.00 ~10.0 nM	392.5 Da LogP 1.85 TPSA 127.1	✓ Ro5	✓ Clean	`CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N2CCCCC2)cc1`
CHEMBL5198855 ChEMBL	Q581W1	8.00 ~10.0 nM	295.3 Da LogP 0.51 TPSA 132.7	✓ Ro5	✓ Clean	`Nc1nc(N)c2nc(C(=O)NCc3ccccc3)cnc2n1`
CHEMBL5205559 ChEMBL	Q581W1	7.52 ~30.2 nM	478.6 Da LogP 2.03 TPSA 153.4	✓ Ro5	✓ Clean	`CCCOC(=O)C1CCN(C(=O)c2ccc(N(C)Cc3cnc4nc(N)nc(N)…`
KMK ChEMBL	Q581W1	7.52 ~30.2 nM	494.6 Da LogP 1.00 TPSA 173.7	1 viol.	✓ Clean	`COC(=O)C1CCN(CC1)C(=O)c2ccc(cc2)N(CCCO)Cc3cnc4c…`
CHEMBL5193564 ChEMBL	Q581W1	7.40 ~39.8 nM	474.5 Da LogP 1.25 TPSA 153.4	✓ Ro5	✓ Clean	`C#CCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N2CCC(C(…`
CHEMBL5206994 ChEMBL	Q581W1	7.40 ~39.8 nM	464.5 Da LogP 1.64 TPSA 153.4	✓ Ro5	✓ Clean	`CCOC(=O)C1CCN(C(=O)c2ccc(N(C)Cc3cnc4nc(N)nc(N)c…`
CHEMBL520832 ChEMBL	Q581W1	7.33 ~46.8 nM	350.2 Da LogP 4.76 TPSA 53.1	✓ Ro5	✓ Clean	`CCCOc1cccc2nc(N)n(Cc3ccc(Cl)c(Cl)c3)c12`
CHEMBL426 ChEMBL	Q581W1	7.30 ~50.1 nM	454.4 Da LogP 0.27 TPSA 210.5	✓ Ro5	✓ Clean	`CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O…`
FE1 ChEMBL	Q581W1	7.30 ~50.1 nM	450.5 Da LogP 1.25 TPSA 153.4	✓ Ro5	✓ Clean	`CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)N4CCC…`
KM5 ChEMBL	Q581W1	7.05 ~89.1 nM	464.5 Da LogP 1.64 TPSA 153.4	✓ Ro5	✓ Clean	`CCN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)N4CC…`
DVP ChEMBL	Q581W1	6.96 ~109.6 nM	436.5 Da LogP 1.22 TPSA 162.2	✓ Ro5	✓ Clean	`COC(=O)C1CCN(CC1)C(=O)c2ccc(cc2)NCc3cnc4c(n3)c(…`
CHEMBL5208403 ChEMBL	Q581W1	6.89 ~128.8 nM	444.5 Da LogP 1.81 TPSA 154.0	✓ Ro5	✓ Clean	`COc1ccc(CNC(=O)c2ccc(CNCc3cnc4nc(N)nc(N)c4n3)cc…`
CHEMBL5183748 ChEMBL	Q581W1	6.85 ~141.3 nM	450.5 Da LogP 1.15 TPSA 162.2	✓ Ro5	✓ Clean	`COC(=O)C1CCN(C(=O)Cc2ccc(NCc3cnc4nc(N)nc(N)c4n3…`
CHEMBL5170968 ChEMBL	Q581W1	6.82 ~151.4 nM	436.5 Da LogP 1.22 TPSA 162.2	✓ Ro5	✓ Clean	`COC(=O)C1CCN(C(=O)c2cccc(NCc3cnc4nc(N)nc(N)c4n3…`
CHEMBL5184646 ChEMBL	Q581W1	6.82 ~151.4 nM	417.5 Da LogP 3.02 TPSA 125.3	✓ Ro5	✓ Clean	`COc1ccc(Oc2ccc(CN(C)Cc3cnc4nc(N)nc(N)c4n3)cc2)c…`
CHEMBL5201599 ChEMBL	Q581W1	6.72 ~190.5 nM	373.4 Da LogP 2.67 TPSA 124.9	✓ Ro5	✓ Clean	`Nc1nc(N)c2nc(CNCc3ccc(Oc4ccccc4)cc3)cnc2n1`
CHEMBL2178602 ChEMBL	Q581W1	6.70 ~199.5 nM	480.5 Da LogP 0.61 TPSA 173.7	1 viol.	✓ Clean	`COC(=O)C1CCN(C(=O)c2ccc(N(CCO)Cc3cnc4nc(N)nc(N)…`
CHEMBL5173732 ChEMBL	Q581W1	6.66 ~218.8 nM	474.5 Da LogP 1.82 TPSA 163.2	✓ Ro5	✓ Clean	`COc1ccc(CNC(=O)c2ccc(CNCc3cnc4nc(N)nc(N)c4n3)cc…`
CHEMBL5193762 ChEMBL	Q581W1	6.62 ~239.9 nM	493.6 Da LogP 4.59 TPSA 125.3	✓ Ro5	✓ Clean	`COc1ccc(Oc2ccc(CN(Cc3ccccc3)Cc3cnc4nc(N)nc(N)c4…`
CHEMBL5180685 ChEMBL	Q581W1	6.46 ~346.7 nM	463.5 Da LogP 2.69 TPSA 152.5	1 viol.	✓ Clean	`COc1cc(Oc2ccc(CNCc3cnc4nc(N)nc(N)c4n3)cc2)cc(OC…`
AX8 ChEMBL	Q581W1	6.40 ~398.1 nM	292.2 Da LogP 3.97 TPSA 43.8	✓ Ro5	✓ Clean	`c1ccc2c(c1)nc(n2Cc3ccc(c(c3)Cl)Cl)N`
CHEMBL484827 ChEMBL	Q581W1	6.29 ~512.9 nM	326.6 Da LogP 4.63 TPSA 43.8	✓ Ro5	✓ Clean	`Nc1nc2cccc(Cl)c2n1Cc1ccc(Cl)c(Cl)c1`
CHEMBL5205037 ChEMBL	Q581W1	6.28 ~524.8 nM	403.4 Da LogP 2.67 TPSA 134.1	✓ Ro5	✓ Clean	`COc1ccc(Oc2ccc(CNCc3cnc4nc(N)nc(N)c4n3)cc2)cc1`
CHEMBL2178600 ChEMBL	Q581W1	6.26 ~549.5 nM	437.5 Da LogP 0.62 TPSA 175.1	1 viol.	✓ Clean	`COC(=O)C1CCN(C(=O)c2ccc(NCc3cnc4nc(N)nc(N)c4n3)…`
CHEMBL2178599 ChEMBL	Q581W1	6.09 ~812.8 nM	421.5 Da LogP 0.53 TPSA 179.0	✓ Ro5	✓ Clean	`NC(=O)C1CCN(C(=O)c2ccc(NCc3cnc4nc(N)nc(N)c4n3)c…`

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
ZINC120286 ZINC	1.000	253.3 Da LogP 0.83 TPSA 129.6	✓ Ro5	✓ Clean	`Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1`
ZINC1233 ZINC	1.000	251.7 Da LogP 1.53 TPSA 80.0	✓ Ro5	✓ Clean	`CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1`
ZINC129448 ZINC	1.000	228.3 Da LogP 1.28 TPSA 73.0	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc2nc(N)sc2c1`
ZINC13152723 ZINC	1.000	310.4 Da LogP 3.71 TPSA 68.2	✓ Ro5	✓ Clean	`CCn1c(NC(=O)Nc2ccccc2OC)nc2ccccc21`
ZINC1399281 ZINC	1.000	297.4 Da LogP 3.19 TPSA 38.2	✓ Ro5	✓ Clean	`c1ccc(-c2nc(N3CCOCC3)c3sccc3n2)cc1`
ZINC1529323 ZINC	1.000	454.4 Da LogP 0.27 TPSA 210.5	✓ Ro5	✓ Clean	`CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC…`
ZINC2567167 ZINC	1.000	250.3 Da LogP 3.49 TPSA 38.9	✓ Ro5	✓ Clean	`Nc1nc2ccc(SC(F)(F)F)cc2s1`
ZINC27923853 ZINC	1.000	300.7 Da LogP 3.87 TPSA 59.0	✓ Ro5	✓ Clean	`Cn1c(NC(=O)Nc2ccccc2Cl)nc2ccccc21`
ZINC318945 ZINC	1.000	282.3 Da LogP 3.68 TPSA 41.6	✓ Ro5	✓ Clean	`COc1ccccc1NC(=O)N1CCCc2ccccc21`
ZINC39091 ZINC	1.000	302.3 Da LogP 2.52 TPSA 96.2	✓ Ro5	✓ Clean	`COc1ccc([C@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O`
ZINC39092 ZINC	1.000	302.3 Da LogP 2.52 TPSA 96.2	✓ Ro5	✓ Clean	`COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O`
ZINC40831 ZINC	1.000	246.3 Da LogP 1.83 TPSA 103.6	✓ Ro5	✓ Clean	`CC(C)c1nc2nc(N)nc(N)c2nc1C(C)C`
ZINC461252 ZINC	1.000	292.2 Da LogP 3.97 TPSA 43.8	✓ Ro5	✓ Clean	`Nc1nc2ccccc2n1Cc1ccc(Cl)c(Cl)c1`
ZINC481463 ZINC	1.000	317.3 Da LogP 2.49 TPSA 85.1	✓ Ro5	✓ Clean	`NS(=O)(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1`
ZINC6095498 ZINC	1.000	286.2 Da LogP 2.28 TPSA 111.1	✓ Ro5	✓ Clean	`O=c1c(O)c(-c2ccccc2O)oc2cc(O)cc(O)c12`
ZINC6920406 ZINC	1.000	454.4 Da LogP 0.27 TPSA 210.5	✓ Ro5	✓ Clean	`CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCC(…`
ZINC7913991 ZINC	1.000	250.3 Da LogP 3.43 TPSA 34.0	✓ Ro5	✓ Clean	`Cn1cc(C(=O)Nc2ccccc2)c2ccccc21`
ZINC8231765 ZINC	1.000	342.8 Da LogP 4.16 TPSA 60.5	✓ Ro5	✓ Clean	`COc1cc(NC(=O)c2cccc3cccnc23)c(OC)cc1Cl`
ZINC8429509 ZINC	1.000	312.4 Da LogP 4.07 TPSA 33.2	✓ Ro5	✓ Clean	`O=C(c1csc(-c2ccsc2)n1)N1CCc2ccccc21`
ZINC8662 ZINC	1.000	286.2 Da LogP 2.28 TPSA 111.1	✓ Ro5	Alert	`O=c1c(O)c(-c2ccc(O)c(O)c2)oc2ccc(O)cc12`
ZINC8723457 ZINC	1.000	252.3 Da LogP 1.75 TPSA 68.0	✓ Ro5	✓ Clean	`c1cc2c(cc1Nc1ccc3nnnn3n1)CCC2`
ZINC8726387 ZINC	1.000	273.3 Da LogP 2.88 TPSA 56.5	✓ Ro5	✓ Clean	`c1ccc(-c2nc(-n3cnnc3)c3ccccc3n2)cc1`
ZINC89647 ZINC	1.000	271.7 Da LogP 3.06 TPSA 55.6	✓ Ro5	✓ Clean	`Clc1ccccc1Nc1ncnc(-n2cccc2)n1`
ZINC9338279 ZINC	1.000	311.3 Da LogP 3.05 TPSA 85.0	✓ Ro5	✓ Clean	`Nc1nc(-c2ccccc2)cn1NC(=O)Nc1ccccc1F`
ZINC200238277 ZINC	0.887	468.5 Da LogP 0.36 TPSA 199.5	1 viol.	✓ Clean	`COC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(N(C)Cc2cnc3nc…`
ZINC200238310 ZINC	0.887	468.5 Da LogP 0.36 TPSA 199.5	1 viol.	✓ Clean	`COC(=O)[C@@H](CCC(=O)O)NC(=O)c1ccc(N(C)Cc2cnc3n…`
ZINC1558333 ZINC	0.885	453.5 Da LogP -0.33 TPSA 216.3	✓ Ro5	✓ Clean	`CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC…`
ZINC26477688 ZINC	0.871	468.5 Da LogP 0.36 TPSA 199.5	1 viol.	✓ Clean	`COC(=O)CC[C@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N…`
ZINC28965093 ZINC	0.869	454.4 Da LogP 0.27 TPSA 210.5	✓ Ro5	✓ Clean	`CN(Cc1cnc2c(N)nc(N)nc2n1)c1ccc(C(=O)N[C@@H](CCC…`
ZINC1712532 ZINC	0.862	314.4 Da LogP 2.92 TPSA 103.6	✓ Ro5	✓ Clean	`Nc1nc(N)c2nc(-c3ccccc3)c(-c3ccccc3)nc2n1`
ZINC31425167 ZINC	0.857	486.9 Da LogP 0.99 TPSA 190.3	✓ Ro5	✓ Clean	`CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC…`
ZINC451821 ZINC	0.857	268.3 Da LogP 3.29 TPSA 41.6	✓ Ro5	✓ Clean	`COc1ccccc1NC(=O)N1CCc2ccccc21`
ZINC8214609 ZINC	0.855	455.4 Da LogP 0.39 TPSA 204.7	✓ Ro5	✓ Clean	`CN(Cc1cnc2nc(N)nc(O)c2n1)c1ccc(C(=O)N[C@@H](CCC…`
ZINC1559232 ZINC	0.848	316.3 Da LogP 2.82 TPSA 85.2	✓ Ro5	✓ Clean	`COc1cc(O)c2c(c1)O[C@@H](c1ccc(OC)c(O)c1)CC2=O`
ZINC2030715 ZINC	0.848	316.3 Da LogP 2.82 TPSA 85.2	✓ Ro5	✓ Clean	`COc1cc(O)c2c(c1)O[C@H](c1ccc(OC)c(O)c1)CC2=O`
ZINC12534489 ZINC	0.833	307.4 Da LogP 3.39 TPSA 63.1	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc(NC(=O)c2cn(C)c3ccccc23)cc1`
ZINC27923895 ZINC	0.833	335.2 Da LogP 4.52 TPSA 59.0	✓ Ro5	✓ Clean	`Cn1c(NC(=O)Nc2cccc(Cl)c2Cl)nc2ccccc21`
ZINC7917230 ZINC	0.833	264.3 Da LogP 3.74 TPSA 34.0	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)c2cn(C)c3ccccc23)cc1`
ZINC4098322 ZINC	0.826	302.3 Da LogP 2.52 TPSA 96.2	✓ Ro5	✓ Clean	`COc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)ccc1O`
ZINC899370 ZINC	0.826	302.3 Da LogP 2.52 TPSA 96.2	✓ Ro5	✓ Clean	`COc1cc([C@H]2CC(=O)c3c(O)cc(O)cc3O2)ccc1O`
ZINC13604299 ZINC	0.825	439.5 Da LogP 0.14 TPSA 199.3	✓ Ro5	✓ Clean	`CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC…`
ZINC13284373 ZINC	0.813	453.5 Da LogP 0.53 TPSA 199.3	✓ Ro5	✓ Clean	`CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC…`
ZINC1559380 ZINC	0.813	311.3 Da LogP 0.89 TPSA 152.9	✓ Ro5	✓ Clean	`Nc1nc(N)c2nc(CNc3ccc(C(=O)O)cc3)cnc2n1`
ZINC8627939 ZINC	0.813	453.5 Da LogP 0.53 TPSA 199.3	✓ Ro5	✓ Clean	`CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCCC…`
ZINC32497089 ZINC	0.811	278.3 Da LogP 2.79 TPSA 51.1	✓ Ro5	✓ Clean	`Cn1cc(C(=O)Nc2ccccc2)c(=O)c2ccccc21`
ZINC57917 ZINC	0.811	240.3 Da LogP 3.10 TPSA 46.5	✓ Ro5	✓ Clean	`O=C1C[C@H](c2ccccc2)Oc2ccc(O)cc21`
ZINC57918 ZINC	0.811	240.3 Da LogP 3.10 TPSA 46.5	✓ Ro5	✓ Clean	`O=C1C[C@@H](c2ccccc2)Oc2ccc(O)cc21`
ZINC4348890 ZINC	0.809	300.3 Da LogP 3.12 TPSA 76.0	✓ Ro5	✓ Clean	`COc1ccc([C@@H]2CC(=O)c3c(O)cc(C)cc3O2)cc1O`
ZINC4348895 ZINC	0.809	300.3 Da LogP 3.12 TPSA 76.0	✓ Ro5	✓ Clean	`COc1ccc([C@H]2CC(=O)c3c(O)cc(C)cc3O2)cc1O`
ZINC3881558 ZINC	0.800	302.2 Da LogP 1.99 TPSA 131.4	✓ Ro5	✓ Clean	`O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12`

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 A0A0H3GMP8

Chemistry

ChEMBL CHEMBL5184936 ChEMBL CHEMBL5201183 ChEMBL CHEMBL5204239 ChEMBL CHEMBL5175012 ChEMBL CHEMBL5182125 ChEMBL CHEMBL5199171 ChEMBL CHEMBL5200612 ChEMBL CHEMBL26006 ChEMBL CHEMBL5175397 ChEMBL CHEMBL5188304 ChEMBL CHEMBL5197107 ChEMBL CHEMBL5198855 ChEMBL CHEMBL5205559 ChEMBL KMK ChEMBL CHEMBL5193564 ChEMBL CHEMBL5206994 ChEMBL CHEMBL520832 ChEMBL CHEMBL426 ChEMBL FE1 ChEMBL KM5 ChEMBL DVP ChEMBL CHEMBL5208403 ChEMBL CHEMBL5183748 ChEMBL CHEMBL5170968 ChEMBL CHEMBL5184646 ChEMBL CHEMBL5201599 ChEMBL CHEMBL2178602 ChEMBL CHEMBL5173732 ChEMBL CHEMBL5193762 ChEMBL CHEMBL5180685 ChEMBL AX8 ChEMBL CHEMBL484827 ChEMBL CHEMBL5205037 ChEMBL CHEMBL2178600 ChEMBL CHEMBL2178599