KpKP13 Protein target profile

Enoyl-[acyl-carrier-protein] reductase [NADH]

Accession: KP13_05433

Gene: AHE44976.1 fabI 3D evidence: Experimental + ColabFold model UniProt A0A1Y0Q1M7

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Length 262

Pocket druggability (P2Rank · Experimental) 0.05

Direct ligand evidence 0 127 total records

Functional annotation 1 EC 3 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

Experimental structure available At least one PDB experimental structure is loaded, not just a predicted model - stronger structural coverage than AlphaFold/ColabFold alone. Core gene across strains Marked as conserved by both pan-genome tools: Roary and CoreCruncher. Moderate predicted binding pocket FPocket selected-pocket score 0.53. This supports review but is not experimental validation. Structure available Experimental + ColabFold model Review the complete evidence below

Risks to review

Evidence gaps

No metabolic context No SBML/network-derived reaction evidence is loaded for this protein.

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 (%): 30.928 Lower values reduce human off-target concern.
Human E-value: 2.07e-07
Gut microbiome similarity: 5.1% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): Y
DEG identity (%): 93.13 Higher values support similarity to known essential genes.
DEG E-value: 0.0 Smaller values mean stronger essential-gene similarity.

Structure confidence

ColabFold pLDDT: 96.03 0-100 confidence; >70 supports local structural interpretation.

Binding-site evidence

PDB experimental structure

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) 0.05

Structure 8JTP

Pocket Pocket 1

Druggability (FPocket) 0.532

Structure 8JTP

Pocket Pocket 1

ColabFold model

P2Rank 0.858 · Pocket 1

FPocket 0.344 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 244 / 4744 genomes with a hit

Prevalence 5.1%

Sequence

Primary amino-acid sequence viewer.

MGFLSGKRILITGVASKLSIAYGIAQAMHREGAELAFTYQNEKLKGRVEEFAAALGSDIVLPCDVAEDESITALFTELEKVWPKFDGFVHSIGFAPADQLDGDYVDVVTRDGFKIAHDISAYSFVAMAKACRGMLNPGSALLTLSYLGAERAIPNYNVMGLAKASLEANVRYMANAMGPEGVRVNAISAGPIRTLAASGIKDFRKMLAHCEAVTPIRRTVTIEDVGNSAAFLCSNLSAGISGEVVHVDGGFNIAAMNELELK

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 3 GO

Subcellular localization

Localization: CytoplasmicMembrane

Enzyme Commission (EC)

1.3.1.9

Gene Ontology (GO)

GO:0004318 Catalysis of the reaction: a 2,3-saturated acyl-[ACP] + NAD+ = a (2E)-enoyl-[ACP] + H+ + NADH.
GO:0006633 The chemical reactions and pathways resulting in the formation of a fatty acid, any of the aliphatic monocarboxylic acids that can be liberated by hydrolysis from naturally occurring fats and oils. Fatty acids are predominantly straight-chain acids of 4 to 24 carbon atoms, which may be saturated or unsaturated; branched fatty acids and hydroxy fatty acids also occur, and very long chain acids of over 30 carbons are found in waxes.
GO:0009102 The chemical reactions and pathways resulting in the formation of biotin, cis-tetrahydro-2-oxothieno(3,4-d)imidazoline-4-valeric acid.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

17 records

Show feature table

Start	End	DB	Term	Name
6	253	SUPERFAMILY	SSF51735	NAD(P)-binding Rossmann-fold domains
6	253	InterPro	IPR036291	NAD(P)-binding domain superfamily
6	253	CDD	cd05372	ENR_SDR
6	253	InterPro	IPR014358	Enoyl-[acyl-carrier-protein] reductase (NADH)
1	260	PIRSF	PIRSF000094	Enoyl-ACP_rdct
1	260	InterPro	IPR014358	Enoyl-[acyl-carrier-protein] reductase (NADH)
1	262	FunFam	G3DSA:3.40.50.720:FF:000054	Enoyl-[acyl-carrier-protein] reductase [NADH]
4	257	PANTHER	PTHR43159	ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE
4	257	InterPro	IPR014358	Enoyl-[acyl-carrier-protein] reductase (NADH)
13	252	Pfam	PF13561	Enoyl-(Acyl carrier protein) reductase
8	25	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
8	25	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
180	197	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
180	197	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
215	235	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
215	235	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
1	262	Gene3D	G3DSA:3.40.50.720	-

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

0.05

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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 #1

0.532

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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

0.858

Likely same site as FPocket 1 2.5 Å 21 shared residues 84% 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

0.044

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Surrounding area

All structural evidence 1 experimental · 1 predicted

Structural evidence

1 + 1

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
PDB 8JTP	X-ray	2.90 Å	A,B,C,D	100.0% 1-262	PDBe RCSB PDBj File	Viewing
ColabFold KP13_05433	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.

127 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 77 records from similar proteins

Structural ligands 17 0 loaded crystals

Measured bioactivity 60 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

0WE PDB via homolog 377.4 Da · LogP 3.61 · TPSA 75.4 Open detail RCSB PDB

1S5 PDB via homolog Detail RCSB PDB

654 PDB via homolog Detail RCSB PDB

68O PDB via homolog Detail RCSB PDB

69H 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
0WE RCSB PDB	4JQC	P0AEK4	377.4 Da LogP 3.61 TPSA 75.4	✓ Ro5	✓ Clean	`Cc1c2ccccc2oc1CN(C)C(=O)CCc3cc4c(nc3)NC(=O)CC4`
1S5 RCSB PDB	4BKU	A0A0H3HP34	314.4 Da LogP 4.19 TPSA 57.2	✓ Ro5	✓ Clean	`CCCCCCC1=CC(=O)C(=CN1C)Oc2ccc(cc2C)N`
654 RCSB PDB	1I2Z	P0AEK4	254.4 Da LogP 3.97 TPSA 17.8	✓ Ro5	✓ Clean	`Cc1ccc(cc1)Cn2cc(nc2)c3cccs3`
68O RCSB PDB	5I7F	A0A0H3HP34	250.2 Da LogP 4.03 TPSA 29.5	✓ Ro5	✓ Clean	`CCc1cc(c(cc1F)Oc2ccccc2F)O`
69H RCSB PDB	5I8W	A0A0H3HP34	302.4 Da LogP 5.75 TPSA 29.5	1 viol.	✓ Clean	`CCCCCCc1cc(c(cc1F)Oc2ccccc2C)O`
69J RCSB PDB	5I9N	A0A0H3HP34	277.3 Da LogP 3.79 TPSA 72.6	✓ Ro5	✓ Clean	`CCc1cc(c(cc1F)Oc2ccccc2[N+](=O)[O-])O`
69K RCSB PDB	5I9M	A0A0H3HP34	247.3 Da LogP 3.59 TPSA 42.4	✓ Ro5	✓ Clean	`CCc1cc(c(cc1F)Oc2cccnc2C)O`
826 RCSB PDB	1I30	P0AEK4	398.5 Da LogP 4.30 TPSA 65.7	✓ Ro5	Alert	`c1ccc2c(c1)c3c(n2Cc4ccc(cc4)O)CN(CC3)C(=O)c5ccc…`
9W7 RCSB PDB	5I9L	A0A0H3HP34	311.7 Da LogP 4.45 TPSA 72.6	✓ Ro5	✓ Clean	`CCc1cc(c(cc1F)Oc2ccc(cc2Cl)[N+](=O)[O-])O`
AE6 RCSB PDB	4JX8	P0AEK4	385.4 Da LogP 3.62 TPSA 79.2	✓ Ro5	✓ Clean	`Cc1c2ccccc2oc1C3CN(C3)C(=O)/C=C/c4cc5c(nc4)NC(=…`
AYM RCSB PDB	1LXC	P0AEK4	320.4 Da LogP 2.83 TPSA 64.2	✓ Ro5	✓ Clean	`Cn1c2ccccc2cc1CN(C)C(=O)\C=C\c3ccc(nc3)N`
E9P RCSB PDB	5I7S	A0A0H3HP34	214.3 Da LogP 3.75 TPSA 29.5	✓ Ro5	✓ Clean	`CCc1ccc(c(c1)O)Oc2ccccc2`
IDN RCSB PDB	1MFP	P0AEK4	374.4 Da LogP 3.13 TPSA 67.2	✓ Ro5	✓ Clean	`Cn1cc(c2c1cccc2)CN(C)C(=O)\C=C\c3cc4c(nc3)NC(=O…`
JA1 RCSB PDB	5I8Z	A0A0H3HP34	315.4 Da LogP 5.22 TPSA 72.6	1 viol.	✓ Clean	`CCCCCCc1ccc(c(c1)O)Oc2ccc(cc2)[N+](=O)[O-]`
PV4 RCSB PDB	5I7V	A0A0H3HP34	228.3 Da LogP 4.14 TPSA 29.5	✓ Ro5	✓ Clean	`CCCc1ccc(c(c1)O)Oc2ccccc2`
TCL RCSB PDB	1C14	P0AEK4	289.5 Da LogP 5.14 TPSA 29.5	1 viol.	✓ Clean	`c1cc(c(cc1Cl)O)Oc2ccc(cc2Cl)Cl`
ZAM RCSB PDB	1LX6	P0AEK4	378.5 Da LogP 3.01 TPSA 71.6	✓ Ro5	✓ Clean	`CC(=O)N(C)Cc1cc(ccc1N)C(=O)N(C)Cc2cc3ccccc3n2C`

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
CHEMBL566647 ChEMBL	P0AEK4	9.40 ~0.4 nM	460.6 Da LogP 4.14 TPSA 74.3	✓ Ro5	✓ Clean	`Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CC2(CCNCC2)C(=O)…`
CHEMBL148515 ChEMBL	P0AEK4	9.30 ~0.5 nM	186.2 Da LogP 3.18 TPSA 29.5	✓ Ro5	✓ Clean	`Oc1ccccc1Oc1ccccc1`
CHEMBL149009 ChEMBL	P0AEK4	9.15 ~0.7 nM	204.2 Da LogP 3.32 TPSA 29.5	✓ Ro5	✓ Clean	`Oc1cc(F)ccc1Oc1ccccc1`
CHEMBL586043 ChEMBL	P0AEK4	9.15 ~0.7 nM	444.5 Da LogP 3.67 TPSA 87.5	✓ Ro5	✓ Clean	`Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CC2(CCNCC2)C(=O)…`
CHEMBL567711 ChEMBL	P0AEK4	8.74 ~1.8 nM	458.6 Da LogP 4.01 TPSA 78.7	✓ Ro5	✓ Clean	`Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CC2(CCN(C)CC2)C(…`
CHEMBL566665 ChEMBL	P0AEK4	8.62 ~2.4 nM	474.6 Da LogP 4.48 TPSA 65.5	✓ Ro5	✓ Clean	`Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CC2(CCN(C)CC2)C(…`
CHEMBL148755 ChEMBL	P0AEK4	8.15 ~7.1 nM	200.2 Da LogP 3.49 TPSA 29.5	✓ Ro5	✓ Clean	`Cc1ccc(Oc2ccccc2)c(O)c1`
CHEMBL566043 ChEMBL	P0AEK4	8.15 ~7.1 nM	505.6 Da LogP 3.96 TPSA 78.0	1 viol.	✓ Clean	`Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CN(CCN2CCOCC2)C(…`
CHEMBL583197 ChEMBL	P0AEK4	8.05 ~8.9 nM	392.5 Da LogP 3.79 TPSA 57.3	✓ Ro5	✓ Clean	`Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CNCCN3)sc2ccccc12`
CHEMBL567520 ChEMBL	P0AEK4	7.92 ~12.0 nM	376.5 Da LogP 4.04 TPSA 70.4	✓ Ro5	✓ Clean	`Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)NCCCN3)oc2ccccc12`
CHEMBL565647 ChEMBL	P0AEK4	7.85 ~14.1 nM	376.5 Da LogP 3.32 TPSA 70.4	✓ Ro5	✓ Clean	`Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CNCCN3)oc2ccccc12`
CHEMBL567313 ChEMBL	P0AEK4	7.85 ~14.1 nM	392.5 Da LogP 4.50 TPSA 57.3	✓ Ro5	✓ Clean	`Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)NCCCN3)sc2ccccc12`
CHEMBL576646 ChEMBL	P0AEK4	7.80 ~15.8 nM	390.5 Da LogP 3.71 TPSA 70.4	✓ Ro5	✓ Clean	`Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CNCCCN3)oc2ccccc…`
CHEMBL571088 ChEMBL	P0AEK4	7.77 ~17.0 nM	443.6 Da LogP 3.11 TPSA 79.3	✓ Ro5	✓ Clean	`CN(Cc1cc2ccccc2n1C)C(=O)/C=C/c1cnc2c(c1)CC1(CCN…`
CHEMBL566666 ChEMBL	P0AEK4	7.62 ~24.0 nM	492.6 Da LogP 4.62 TPSA 65.5	✓ Ro5	✓ Clean	`Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CC2(CCN(C)CC2)C(…`
CHEMBL567084 ChEMBL	P0AEK4	7.60 ~25.1 nM	424.5 Da LogP 4.17 TPSA 74.3	✓ Ro5	✓ Clean	`Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)NCCC(=O)N3)sc2cc…`
CHEMBL567931 ChEMBL	P0AEK4	7.60 ~25.1 nM	390.4 Da LogP 3.56 TPSA 87.5	✓ Ro5	✓ Clean	`Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)NCCC(=O)N3)oc2cc…`
CHEMBL567710 ChEMBL	P0AEK4	7.54 ~28.8 nM	390.4 Da LogP 2.85 TPSA 87.5	✓ Ro5	✓ Clean	`Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CNCC(=O)N3)oc2cc…`
CHEMBL567311 ChEMBL	P0AEK4	7.52 ~30.2 nM	404.5 Da LogP 3.24 TPSA 87.5	✓ Ro5	✓ Clean	`Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CNC(=O)CCN3)oc2c…`
CHEMBL570866 ChEMBL	P0AEK4	7.41 ~38.9 nM	390.4 Da LogP 2.85 TPSA 87.5	✓ Ro5	✓ Clean	`Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CNC(=O)CN3)oc2cc…`
CHEMBL568359 ChEMBL	P0AEK4	7.26 ~55.0 nM	492.6 Da LogP 3.76 TPSA 84.0	✓ Ro5	✓ Clean	`CCCOc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CC2(CCN(C)CC2…`
RQN ChEMBL	P0AEK4	7.24 ~57.5 nM	293.3 Da LogP 3.12 TPSA 72.5	✓ Ro5	✓ Clean	`CCc1cc(c(cc1F)Oc2ccc(cc2F)C(=O)N)O`
CHEMBL566655 ChEMBL	P0AEK4	7.19 ~64.6 nM	391.5 Da LogP 4.16 TPSA 62.3	✓ Ro5	✓ Clean	`Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CCC(=O)N3)sc2ccc…`
CHEMBL2178300 ChEMBL	P0AEK4	6.96 ~109.6 nM	274.3 Da LogP 4.09 TPSA 46.5	✓ Ro5	✓ Clean	`CCc1ccc(Oc2ccc(C(C)=O)cc2F)c(O)c1`
CHEMBL3623422 ChEMBL	P0AEK4	6.96 ~109.6 nM	355.8 Da LogP 4.72 TPSA 40.5	✓ Ro5	✓ Clean	`Cc1cc(Cl)ccc1Oc1cn(C)c(COc2ccccc2)cc1=O`
CHEMBL2178315 ChEMBL	P0AEK4	6.92 ~120.2 nM	284.1 Da LogP 3.48 TPSA 42.4	✓ Ro5	✓ Clean	`Oc1cc(Br)ccc1Oc1cccc(F)n1`
CHEMBL566443 ChEMBL	P0AEK4	6.87 ~134.9 nM	389.5 Da LogP 3.00 TPSA 79.3	✓ Ro5	✓ Clean	`CN(Cc1cc2ccccc2n1C)C(=O)/C=C/c1cnc2c(c1)NCCC(=O…`
CHEMBL44183 ChEMBL	P0AEK4	6.86 ~138.0 nM	374.4 Da LogP 3.13 TPSA 67.2	✓ Ro5	✓ Clean	`CN(Cc1cc2ccccc2n1C)C(=O)/C=C/c1cnc2c(c1)CCC(=O)…`
CHEMBL2178292 ChEMBL	P0AEK4	6.85 ~141.3 nM	310.3 Da LogP 3.29 TPSA 63.6	✓ Ro5	✓ Clean	`CCc1ccc(Oc2ccc(S(C)(=O)=O)cc2F)c(O)c1`
CHEMBL3623402 ChEMBL	P0AEK4	6.85 ~141.3 nM	327.8 Da LogP 4.89 TPSA 55.2	✓ Ro5	✓ Clean	`Cc1cc(Cl)ccc1Oc1coc(/C=C/c2ccc[nH]2)cc1=O`
CHEMBL2178295 ChEMBL	P0AEK4	6.82 ~151.4 nM	416.5 Da LogP 3.80 TPSA 88.5	✓ Ro5	✓ Clean	`CCc1ccc(Oc2ccc(S(=O)(=O)NCCc3ccccn3)cc2F)c(O)c1`
CHEMBL2178312 ChEMBL	P0AEK4	6.80 ~158.5 nM	229.3 Da LogP 3.33 TPSA 55.5	✓ Ro5	✓ Clean	`CCc1ccc(Oc2ccccc2N)c(O)c1`
CHEMBL2178307 ChEMBL	P0AEK4	6.64 ~229.1 nM	258.3 Da LogP 4.15 TPSA 38.7	✓ Ro5	✓ Clean	`CCCc1ccc(Oc2ccc(OC)cc2)c(O)c1`
CHEMBL2178294 ChEMBL	P0AEK4	6.62 ~239.9 nM	353.4 Da LogP 3.57 TPSA 75.6	✓ Ro5	✓ Clean	`CCCNS(=O)(=O)c1ccc(Oc2ccc(CC)cc2O)c(F)c1`
CHEMBL567910 ChEMBL	P0AEK4	6.48 ~331.1 nM	389.5 Da LogP 2.29 TPSA 79.3	✓ Ro5	✓ Clean	`CN(Cc1cc2ccccc2n1C)C(=O)/C=C/c1cnc2c(c1)CNCC(=O…`
CHEMBL5274978 ChEMBL	P0AEK4	6.47 ~338.8 nM	392.7 Da LogP 5.76 TPSA 22.0	1 viol.	✓ Clean	`Cc1cccc(Cl)c1Cc1c(Cl)n(Cc2cccc(Cl)c2)ccc1=O`
CHEMBL2178311 ChEMBL	P0AEK4	6.42 ~380.2 nM	378.4 Da LogP 3.28 TPSA 82.1	✓ Ro5	✓ Clean	`CCc1ccc(Oc2ccc(S(=O)(=O)CCC3OCCO3)cc2)c(O)c1`
IMJ ChEMBL	P44432	6.41 ~389.0 nM	388.5 Da LogP 3.44 TPSA 67.2	✓ Ro5	Alert	`Cc1c(c2ccccc2n1C)CN(C)C(=O)/C=C/c3cc4c(nc3)NC(=…`
CHEMBL3623421 ChEMBL	P0AEK4	6.40 ~398.1 nM	341.8 Da LogP 4.71 TPSA 51.3	✓ Ro5	✓ Clean	`Cc1cc(Cl)ccc1Oc1c[nH]c(COc2ccccc2)cc1=O`
CHEMBL5276897 ChEMBL	P0AEK4	6.40 ~398.1 nM	364.3 Da LogP 5.16 TPSA 22.0	1 viol.	✓ Clean	`Cc1cccc(Cl)c1Cc1c(Cl)n(Cc2cccs2)ccc1=O`
CHEMBL71861 ChEMBL	P0AEK4	6.38 ~416.9 nM	398.5 Da LogP 4.30 TPSA 65.7	✓ Ro5	Alert	`O=C(c1ccc(O)cc1)N1CCc2c(n(Cc3cccc(O)c3)c3ccccc2…`
CHEMBL5268765 ChEMBL	P0AEK4	6.37 ~426.6 nM	439.1 Da LogP 5.05 TPSA 42.2	1 viol.	✓ Clean	`O=c1ccn(Cc2cccc(Br)c2)cc1C(O)c1c(Cl)cccc1Cl`
CHEMBL2178320 ChEMBL	P0AEK4	6.33 ~467.7 nM	287.2 Da LogP 3.82 TPSA 42.4	✓ Ro5	✓ Clean	`Oc1cc(CC(F)(F)F)ccc1Oc1cccc(F)n1`
CHEMBL2178327 ChEMBL	P0AEK4	6.26 ~549.5 nM	239.6 Da LogP 3.37 TPSA 42.4	✓ Ro5	✓ Clean	`Oc1cc(Cl)ccc1Oc1cccc(F)n1`
CHEMBL2178319 ChEMBL	P0AEK4	6.24 ~575.4 nM	261.3 Da LogP 3.92 TPSA 42.4	✓ Ro5	✓ Clean	`CC(C)Cc1ccc(Oc2cccc(F)n2)c(O)c1`
CHEMBL2178317 ChEMBL	P0AEK4	6.23 ~588.8 nM	233.2 Da LogP 3.28 TPSA 42.4	✓ Ro5	✓ Clean	`CCc1ccc(Oc2cccc(F)n2)c(O)c1`
CHEMBL2178310 ChEMBL	P0AEK4	6.09 ~812.8 nM	292.4 Da LogP 3.15 TPSA 63.6	✓ Ro5	✓ Clean	`CCc1ccc(Oc2ccc(S(C)(=O)=O)cc2)c(O)c1`
CHEMBL566654 ChEMBL	P0AEK4	6.08 ~831.8 nM	389.5 Da LogP 3.30 TPSA 90.1	✓ Ro5	Alert	`Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)NCCC(=O)N3)[nH]c…`
CHEMBL2178293 ChEMBL	P0AEK4	6.07 ~851.1 nM	311.3 Da LogP 2.53 TPSA 89.6	✓ Ro5	✓ Clean	`CCc1ccc(Oc2ccc(S(N)(=O)=O)cc2F)c(O)c1`
CHEMBL2178298 ChEMBL	P0AEK4	6.07 ~851.1 nM	289.3 Da LogP 4.71 TPSA 41.5	✓ Ro5	✓ Clean	`CCCNc1ccc(Oc2ccc(CC)cc2O)c(F)c1`
CHEMBL2178321 ChEMBL	P0AEK4	6.07 ~851.1 nM	285.2 Da LogP 4.25 TPSA 42.4	✓ Ro5	✓ Clean	`Oc1cc(C(F)=C(F)F)ccc1Oc1cccc(F)n1`
CHEMBL2178318 ChEMBL	P0AEK4	6.01 ~977.2 nM	247.3 Da LogP 3.67 TPSA 42.4	✓ Ro5	✓ Clean	`CCCc1ccc(Oc2cccc(F)n2)c(O)c1`
CHEMBL2178297 ChEMBL	P0AEK4	6.00 ~1.0 µM	305.3 Da LogP 3.68 TPSA 61.7	✓ Ro5	✓ Clean	`CCc1ccc(Oc2ccc(NCCCO)cc2F)c(O)c1`
CC9 ChEMBL	P0AEK4	—	368.4 Da LogP 3.37 TPSA 93.1	✓ Ro5	✓ Clean	`COc1c(ccc(c1)/C=C/C(=O)CC(=O)/C=C/c2cc(c(cc2)O)…`
CHEMBL142652 ChEMBL	P0AEK4	—	390.4 Da LogP 0.45 TPSA 139.8	1 viol.	✓ Clean	`OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)…`
CHEMBL1652621 ChEMBL	A0A0H3HP34	—	375.4 Da LogP 3.69 TPSA 75.4	✓ Ro5	✓ Clean	`Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CCC(=O)N3)oc2ccc…`
CHEMBL453805 ChEMBL	P0AEK4	—	270.3 Da LogP 3.88 TPSA 52.6	✓ Ro5	✓ Clean	`CC(C)=CCOc1c2occc2cc2ccc(=O)oc12`
GEN ChEMBL	P0AEK4	—	270.2 Da LogP 2.58 TPSA 90.9	✓ Ro5	✓ Clean	`c1cc(ccc1C2=COc3cc(cc(c3C2=O)O)O)O`
H3P ChEMBL	P0AEK4	—	406.9 Da LogP 6.61 TPSA 40.5	1 viol.	✓ Clean	`c1c(c(c(c(c1Cl)Cl)Cc2c(c(cc(c2Cl)Cl)Cl)O)O)Cl`
LU2 ChEMBL	P0AEK4	—	286.2 Da LogP 2.28 TPSA 111.1	✓ Ro5	Alert	`c1cc(c(cc1C2=CC(=O)c3c(cc(cc3O2)O)O)O)O`

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
ZINC108555676 ZINC	1.000	390.4 Da LogP 0.45 TPSA 139.8	1 viol.	✓ Clean	`OC[C@H]1O[C@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)[…`
ZINC142857948 ZINC	1.000	390.4 Da LogP 0.45 TPSA 139.8	1 viol.	✓ Clean	`OC[C@@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2…`
ZINC15919781 ZINC	1.000	390.4 Da LogP 0.45 TPSA 139.8	1 viol.	✓ Clean	`OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C\c3ccc(O)cc3)c2)…`
ZINC169302856 ZINC	1.000	390.4 Da LogP 0.45 TPSA 139.8	1 viol.	✓ Clean	`OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C\c3ccc(O)cc3)c2)…`
ZINC169302857 ZINC	1.000	390.4 Da LogP 0.45 TPSA 139.8	1 viol.	✓ Clean	`OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)…`
ZINC17255287 ZINC	1.000	368.4 Da LogP 3.37 TPSA 93.1	✓ Ro5	✓ Clean	`COc1cc(/C=C\C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc…`
ZINC18185774 ZINC	1.000	286.2 Da LogP 2.28 TPSA 111.1	✓ Ro5	Alert	`O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12`
ZINC1857524379 ZINC	1.000	390.4 Da LogP 0.45 TPSA 139.8	1 viol.	✓ Clean	`OC[C@H]1O[C@H](Oc2cc(O)cc(/C=C\c3ccc(O)cc3)c2)[…`
ZINC1857743026 ZINC	1.000	368.4 Da LogP 3.37 TPSA 93.1	✓ Ro5	✓ Clean	`COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O`
ZINC1857795423 ZINC	1.000	390.4 Da LogP 0.45 TPSA 139.8	1 viol.	✓ Clean	`OC[C@H]1O[C@@H](Oc2cc(O)cc(C=Cc3ccc(O)cc3)c2)[C…`
ZINC18825330 ZINC	1.000	270.2 Da LogP 2.58 TPSA 90.9	✓ Ro5	✓ Clean	`O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12`
ZINC1904 ZINC	1.000	270.3 Da LogP 3.88 TPSA 52.6	✓ Ro5	✓ Clean	`CC(C)=CCOc1c2occc2cc2ccc(=O)oc12`
ZINC197955697 ZINC	1.000	390.4 Da LogP 0.45 TPSA 139.8	1 viol.	✓ Clean	`OC[C@H]1O[C@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)[…`
ZINC21983181 ZINC	1.000	390.4 Da LogP 0.45 TPSA 139.8	1 viol.	✓ Clean	`OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)…`
ZINC238785594 ZINC	1.000	390.4 Da LogP 0.45 TPSA 139.8	1 viol.	✓ Clean	`OC[C@@H]1O[C@H](Oc2cc(O)cc(/C=C\c3ccc(O)cc3)c2)…`
ZINC253527835 ZINC	1.000	390.4 Da LogP 0.45 TPSA 139.8	1 viol.	✓ Clean	`OC[C@@H]1O[C@@H](Oc2cc(O)cc(/C=C\c3ccc(O)cc3)c2…`
ZINC31261437 ZINC	1.000	368.4 Da LogP 3.37 TPSA 93.1	✓ Ro5	✓ Clean	`COc1cc(/C=C\C(=O)CC(=O)/C=C\c2ccc(O)c(OC)c2)ccc…`
ZINC3881959 ZINC	1.000	390.4 Da LogP 0.45 TPSA 139.8	1 viol.	✓ Clean	`OC[C@@H]1O[C@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)…`
ZINC3881960 ZINC	1.000	390.4 Da LogP 0.45 TPSA 139.8	1 viol.	✓ Clean	`OC[C@@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2…`
ZINC3881961 ZINC	1.000	390.4 Da LogP 0.45 TPSA 139.8	1 viol.	✓ Clean	`OC[C@@H]1O[C@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)…`
ZINC3881962 ZINC	1.000	390.4 Da LogP 0.45 TPSA 139.8	1 viol.	✓ Clean	`OC[C@@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2…`
ZINC39205864 ZINC	1.000	390.4 Da LogP 0.45 TPSA 139.8	1 viol.	✓ Clean	`OC[C@H]1O[C@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)[…`
ZINC4098633 ZINC	1.000	390.4 Da LogP 0.45 TPSA 139.8	1 viol.	✓ Clean	`OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)…`
ZINC43207055 ZINC	1.000	293.3 Da LogP 3.12 TPSA 72.6	✓ Ro5	✓ Clean	`CCc1cc(O)c(Oc2ccc(C(N)=O)cc2F)cc1F`
ZINC65748638 ZINC	1.000	390.4 Da LogP 0.45 TPSA 139.8	1 viol.	✓ Clean	`OC[C@@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2…`
ZINC899166 ZINC	1.000	390.4 Da LogP 0.45 TPSA 139.8	1 viol.	✓ Clean	`OC[C@@H]1O[C@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)…`
ZINC899824 ZINC	1.000	368.4 Da LogP 3.37 TPSA 93.1	✓ Ro5	✓ Clean	`COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc…`
ZINC96032072 ZINC	1.000	390.4 Da LogP 0.45 TPSA 139.8	1 viol.	✓ Clean	`OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)…`
ZINC2356428976 ZINC	0.912	354.4 Da LogP 3.07 TPSA 104.1	✓ Ro5	Alert	`COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(O)c2)ccc1O`
ZINC34581303 ZINC	0.912	234.3 Da LogP 1.96 TPSA 63.6	✓ Ro5	✓ Clean	`COc1cc(/C=C/C(=O)CC(C)=O)ccc1O`
ZINC5543044 ZINC	0.912	354.4 Da LogP 3.07 TPSA 104.1	✓ Ro5	Alert	`COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(O)c2)ccc1O`
ZINC1903857764 ZINC	0.886	338.4 Da LogP 3.36 TPSA 83.8	✓ Ro5	✓ Clean	`COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)cc2)ccc1O`
ZINC31430198 ZINC	0.886	338.4 Da LogP 3.36 TPSA 83.8	✓ Ro5	✓ Clean	`COc1cc(/C=C\C(=O)CC(=O)/C=C\c2ccc(O)cc2)ccc1O`
ZINC31430201 ZINC	0.886	338.4 Da LogP 3.36 TPSA 83.8	✓ Ro5	✓ Clean	`COc1cc(/C=C/C(=O)CC(=O)/C=C\c2ccc(O)cc2)ccc1O`
ZINC31430204 ZINC	0.886	338.4 Da LogP 3.36 TPSA 83.8	✓ Ro5	✓ Clean	`COc1cc(/C=C\C(=O)CC(=O)/C=C/c2ccc(O)cc2)ccc1O`
ZINC5115722 ZINC	0.886	338.4 Da LogP 3.36 TPSA 83.8	✓ Ro5	✓ Clean	`COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)cc2)ccc1O`
ZINC283707 ZINC	0.850	294.3 Da LogP 4.68 TPSA 58.9	✓ Ro5	✓ Clean	`Oc1ccccc1Oc1ccc(Oc2ccccc2O)cc1`
ZINC13783853 ZINC	0.830	404.4 Da LogP 0.75 TPSA 128.8	✓ Ro5	✓ Clean	`COc1ccc(/C=C/c2cc(O)cc(O[C@H]3O[C@@H](CO)[C@H](…`
ZINC13783854 ZINC	0.830	404.4 Da LogP 0.75 TPSA 128.8	✓ Ro5	✓ Clean	`COc1ccc(/C=C/c2cc(O)cc(O[C@H]3O[C@H](CO)[C@H](O…`
ZINC2265347505 ZINC	0.830	404.4 Da LogP 0.75 TPSA 128.8	✓ Ro5	✓ Clean	`COc1ccc(C=Cc2cc(O)cc(O[C@H]3O[C@H](CO)[C@H](O)[…`
ZINC2265347506 ZINC	0.830	404.4 Da LogP 0.75 TPSA 128.8	✓ Ro5	✓ Clean	`COc1ccc(C=Cc2cc(O)cc(O[C@@H]3O[C@H](CO)[C@H](O)…`
ZINC248246468 ZINC	0.830	404.4 Da LogP 0.75 TPSA 128.8	✓ Ro5	✓ Clean	`COc1ccc(/C=C/c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@H](…`
ZINC253613484 ZINC	0.830	404.4 Da LogP 0.75 TPSA 128.8	✓ Ro5	✓ Clean	`COc1ccc(/C=C/c2cc(O)cc(O[C@@H]3O[C@@H](CO)[C@H]…`
ZINC3978768 ZINC	0.830	404.4 Da LogP 0.75 TPSA 128.8	✓ Ro5	✓ Clean	`COc1ccc(/C=C/c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H]…`
ZINC14516509 ZINC	0.822	286.3 Da LogP 2.86 TPSA 72.8	✓ Ro5	✓ Clean	`C/C(=C/COc1c2occc2cc2ccc(=O)oc12)CO`
ZINC31159448 ZINC	0.818	390.4 Da LogP 0.45 TPSA 139.8	1 viol.	✓ Clean	`OC[C@H]1O[C@@H](Oc2ccc(/C=C/c3cc(O)cc(O)c3)cc2)…`
ZINC38322005 ZINC	0.818	390.4 Da LogP 0.45 TPSA 139.8	1 viol.	✓ Clean	`OC[C@H]1O[C@@H](Oc2ccc(/C=C/c3cc(O)cc(O)c3)cc2)…`
ZINC304562 ZINC	0.811	333.1 Da LogP 3.63 TPSA 70.7	✓ Ro5	✓ Clean	`O=c1c(-c2ccc(Br)cc2)coc2cc(O)cc(O)c12`
ZINC5731170 ZINC	0.811	288.7 Da LogP 3.52 TPSA 70.7	✓ Ro5	✓ Clean	`O=c1c(-c2ccc(Cl)cc2)coc2cc(O)cc(O)c12`
ZINC5997152 ZINC	0.811	272.2 Da LogP 3.01 TPSA 70.7	✓ Ro5	✓ Clean	`O=c1c(-c2ccc(F)cc2)coc2cc(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.