KpKP13 Protein target profile

(3R)-hydroxymyristoyl-[acyl-carrier-protein] dehydratase

Accession: KP13_01799

Gene: AHE46239.1 fabZ 3D evidence: AlphaFold DB model + ColabFold model UniProt A0A0H3GIK1

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Length 151

Pocket druggability (P2Rank · AlphaFold DB model) 0.493

Direct ligand evidence 0 76 total records

Functional annotation 1 EC 6 GO

Target summary

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

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

Main supporting evidence

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: No hit
Gut microbiome similarity: 9.4% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): Y
DEG identity (%): 98.013 Higher values support similarity to known essential genes.
DEG E-value: 1.08e-107 Smaller values mean stronger essential-gene similarity.

Structure confidence

ColabFold pLDDT: 95.18 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) 0.493

Structure A0A0H3GIK1

Pocket Pocket 1

Druggability (FPocket) 0.273

Structure A0A0H3GIK1

Pocket Pocket 6

ColabFold model

P2Rank 0.38 · Pocket 1

FPocket 0.356 · Pocket 9

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 446 / 4744 genomes with a hit

Prevalence 9.4%

Sequence

Primary amino-acid sequence viewer.

MTTDTHTLHIEEILELLPHRYPFLLVDRVLDFEEGRFLRAVKNVSVNEPFFQGHFPGKPILPGVLILEAMAQATGILAFKSVGKLEPGELYYFAGIDEARFKRPVVPGDQMIMEVTFEKTRRGLTRFKGVALVDGKVVCEATMMCARSREA

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 6 GO

Subcellular localization

Localization: Cytoplasmic

Enzyme Commission (EC)

4.2.1.59

Gene Ontology (GO)

GO:0016836 Catalysis of the cleavage of a carbon-oxygen bond by elimination of water.
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:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.
GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it.
GO:0019171 Catalysis of the reaction: a (3R)-hydroxyacyl-[acyl-carrier-protein] = a (2E)-enoyl-[acyl-carrier-protein] + H2O.
GO:0009245 The chemical reactions and pathways resulting in the formation of lipid A, the glycolipid group of bacterial lipopolysaccharides, consisting of four to six fatty acyl chains linked to two glucosamine residues. Further modifications of the backbone are common.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

13 records

Show feature table

Start	End	DB	Term	Name
8	146	NCBIfam	TIGR01750	3-hydroxyacyl-ACP dehydratase FabZ
8	146	InterPro	IPR010084	Beta-hydroxyacyl-(acyl-carrier-protein) dehydratase FabZ
4	148	PANTHER	PTHR30272	3-HYDROXYACYL-[ACYL-CARRIER-PROTEIN] DEHYDRATASE
4	148	InterPro	IPR013114	Beta-hydroxydecanoyl thiol ester dehydrase, FabA/FabZ
7	146	SUPERFAMILY	SSF54637	Thioesterase/thiol ester dehydrase-isomerase
7	146	InterPro	IPR029069	HotDog domain superfamily
8	149	Hamap	MF_00406	3-hydroxyacyl-[acyl-carrier-protein] dehydratase FabZ [fabZ].
8	149	InterPro	IPR010084	Beta-hydroxyacyl-(acyl-carrier-protein) dehydratase FabZ
17	146	CDD	cd01288	FabZ
17	141	Pfam	PF07977	FabA-like domain
17	141	InterPro	IPR013114	Beta-hydroxydecanoyl thiol ester dehydrase, FabA/FabZ
1	151	Gene3D	G3DSA:3.10.129.10	Hotdog Thioesterase
1	151	FunFam	G3DSA:3.10.129.10:FF:000001	3-hydroxyacyl-[acyl-carrier-protein] dehydratase FabZ

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

0.493

Likely same site as FPocket 6 2.7 Å 9 shared residues 100% of smaller site

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Surrounding area

Pocket 2 P2Rank #2

0.038

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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

0.273

Likely same site as P2Rank 1 2.7 Å 9 shared residues 100% of smaller site

Show in viewer

Surrounding area

Residue sets

UniProt: Active site:54-54

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_A0A0H3GIK1	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold KP13_01799	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.

76 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 26 records from similar proteins

Structural ligands 21 0 loaded crystals

Measured bioactivity 5 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

2BC PDB via homolog 464.1 Da · LogP 4.54 · TPSA 81.9 Open detail RCSB PDB

2BE PDB via homolog Detail RCSB PDB

2RB PDB via homolog Detail RCSB PDB

3BE PDB via homolog Detail RCSB PDB

4BB 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
2BC RCSB PDB	3DP0	Q5G940	464.1 Da LogP 4.54 TPSA 81.9	✓ Ro5	Alert	`c1ccc2cc(ccc2c1)C(=O)N/N=C/c3cc(c(c(c3O)Br)O)Br`
2BE RCSB PDB	3DOY	Q5G940	448.5 Da LogP 4.04 TPSA 81.9	✓ Ro5	Alert	`c1cc(ccc1C(=O)N/N=C/c2cc(c(c(c2O)Br)O)Br)Cl`
2RB RCSB PDB	3DP1	Q5G940	444.1 Da LogP 3.40 TPSA 91.2	✓ Ro5	Alert	`COc1ccc(cc1)C(=O)N/N=C/c2cc(c(c(c2O)Br)O)Br`
3BE RCSB PDB	3DOZ	Q5G940	492.9 Da LogP 4.15 TPSA 81.9	✓ Ro5	Alert	`c1cc(cc(c1)Br)C(=O)N/N=C/c2cc(c(c(c2O)Br)O)Br`
4BB RCSB PDB	3DP3	Q5G940	470.2 Da LogP 4.68 TPSA 81.9	✓ Ro5	Alert	`CC(C)(C)c1ccc(cc1)C(=O)N/N=C/c2cc(c(c(c2O)Br)O)…`
4BE RCSB PDB	3DP2	Q5G940	492.9 Da LogP 4.15 TPSA 81.9	✓ Ro5	Alert	`c1cc(ccc1C(=O)N/N=C/c2cc(c(c(c2O)Br)O)Br)Br`
AGI RCSB PDB	3CF9	Q5G940	270.2 Da LogP 2.58 TPSA 90.9	✓ Ro5	✓ Clean	`c1cc(ccc1C2=CC(=O)c3c(cc(cc3O2)O)O)O`
BDE RCSB PDB	2GLP	O25928	415.0 Da LogP 2.78 TPSA 94.8	✓ Ro5	Alert	`c1cc(cnc1)C(=O)N/N=C/c2cc(c(c(c2O)Br)O)Br`
BEN RCSB PDB	3B7J	Q5G940	120.2 Da LogP 0.97 TPSA 49.9	✓ Ro5	✓ Clean	`[H]/N=C(\c1ccccc1)/N`
CAC RCSB PDB	1Z6B	Q965D7	137.0 Da LogP -0.52 TPSA 40.1	✓ Ro5	✓ Clean	`C[As](=O)(C)[O-]`
EMO RCSB PDB	3ED0	Q5G940	270.2 Da LogP 1.89 TPSA 94.8	✓ Ro5	Alert	`Cc1cc2c(c(c1)O)C(=O)c3c(cc(cc3O)O)C2=O`
JUG RCSB PDB	3B7J	Q5G940	174.2 Da LogP 1.33 TPSA 54.4	✓ Ro5	Alert	`c1cc2c(c(c1)O)C(=O)C=CC2=O`
K91 RCSB PDB	3AZ9	Q965D7	306.1 Da LogP 5.04 TPSA 42.4	1 viol.	✓ Clean	`c1cc2c(ccc(c2nc1)Oc3cc(ccc3O)Cl)Cl`
KM0 RCSB PDB	3AZA	Q965D7	269.7 Da LogP 4.47 TPSA 22.1	✓ Ro5	✓ Clean	`c1ccc(cc1)COc2ccc(c3c2nccc3)Cl`
KM1 RCSB PDB	3AZB	Q965D7	304.2 Da LogP 5.12 TPSA 22.1	1 viol.	✓ Clean	`c1cc(cc(c1)Cl)COc2ccc(c3c2nccc3)Cl`
PN7 RCSB PDB	6IHC	Q5G940	358.4 Da LogP -0.96 TPSA 145.2	1 viol.	✓ Clean	`CC(C)(COP(=O)(O)O)[C@@H](C(=O)NCCC(=O)NCCS)O`
PNS RCSB PDB	4ZJB	Q5G940	358.4 Da LogP -0.96 TPSA 145.2	1 viol.	✓ Clean	`CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O`
QUE RCSB PDB	3CF8	Q5G940	302.2 Da LogP 1.99 TPSA 131.4	✓ Ro5	Alert	`c1cc(c(cc1C2=C(C(=O)c3c(cc(cc3O2)O)O)O)O)O`
SAK RCSB PDB	3D04	Q5G940	286.3 Da LogP 2.81 TPSA 76.0	✓ Ro5	✓ Clean	`COc1cc(c2c(c1)O[C@@H](CC2=O)c3ccc(cc3)O)O`
SCB RCSB PDB	2GLM	O25928	482.9 Da LogP 5.55 TPSA 92.3	1 viol.	Alert	`COCCN1C(=O)C(=Cc2ccc(o2)c3ccc(c(c3)C(=O)O)Cl)SC…`
XLN RCSB PDB	6N3P	P0A6Q6	456.5 Da LogP 0.34 TPSA 162.3	✓ Ro5	✓ Clean	`CCC/C=C\S(=O)(=O)CCCNC(=O)CCNC(=O)[C@@H](C(C)(C…`

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

No ChEMBL bioactivity data found for this exact protein.

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

Ligand	UniProt (homolog)	pchembl	MW · LogP · TPSA	Lipinski	PAINS	SMILES
KDH ChEMBL	Q965D7	7.52 ~30.2 nM	458.4 Da LogP 2.23 TPSA 197.4	2 viol.	Alert	`c1c(cc(c(c1O)O)O)[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)…`
CHEMBL129451 ChEMBL	Q965D7	6.40 ~398.1 nM	442.4 Da LogP 2.53 TPSA 177.1	1 viol.	Alert	`O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(O)c…`
CHEMBL36327 ChEMBL	Q965D7	6.40 ~398.1 nM	442.4 Da LogP 2.53 TPSA 177.1	1 viol.	Alert	`O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)…`
CHEMBL264938 ChEMBL	Q965D7	6.22 ~602.6 nM	458.4 Da LogP 2.23 TPSA 197.4	2 viol.	Alert	`O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)c(…`
S21 ChEMBL	Q965D7	—	261.2 Da LogP 2.30 TPSA 77.3	✓ Ro5	✓ Clean	`c1cc(ccc1C(=O)CC(=O)C(F)(F)F)[N+](=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
ZINC100718815 ZINC	1.000	261.2 Da LogP 2.30 TPSA 77.3	✓ Ro5	✓ Clean	`O=C(CC(=O)C(F)(F)F)c1ccc([N+](=O)[O-])cc1`
ZINC338283 ZINC	1.000	286.3 Da LogP 2.81 TPSA 76.0	✓ Ro5	✓ Clean	`COc1cc(O)c2c(c1)O[C@@H](c1ccc(O)cc1)CC2=O`
ZINC338284 ZINC	1.000	286.3 Da LogP 2.81 TPSA 76.0	✓ Ro5	✓ Clean	`COc1cc(O)c2c(c1)O[C@H](c1ccc(O)cc1)CC2=O`
ZINC3824868 ZINC	1.000	270.2 Da LogP 1.89 TPSA 94.8	✓ Ro5	Alert	`Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O`
ZINC3869685 ZINC	1.000	302.2 Da LogP 1.99 TPSA 131.4	✓ Ro5	Alert	`O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12`
ZINC3870412 ZINC	1.000	458.4 Da LogP 2.23 TPSA 197.4	2 viol.	Alert	`O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c…`
ZINC3870413 ZINC	1.000	458.4 Da LogP 2.23 TPSA 197.4	2 viol.	Alert	`O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)c(…`
ZINC3870414 ZINC	1.000	458.4 Da LogP 2.23 TPSA 197.4	2 viol.	Alert	`O=C(O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(…`
ZINC3870415 ZINC	1.000	458.4 Da LogP 2.23 TPSA 197.4	2 viol.	Alert	`O=C(O[C@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)c(O…`
ZINC3871576 ZINC	1.000	270.2 Da LogP 2.58 TPSA 90.9	✓ Ro5	✓ Clean	`O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12`
ZINC1561069 ZINC	0.902	300.3 Da LogP 3.12 TPSA 65.0	✓ Ro5	✓ Clean	`COc1ccc([C@H]2CC(=O)c3c(O)cc(OC)cc3O2)cc1`
ZINC2030112 ZINC	0.902	300.3 Da LogP 3.12 TPSA 65.0	✓ Ro5	✓ Clean	`COc1ccc([C@@H]2CC(=O)c3c(O)cc(OC)cc3O2)cc1`
ZINC14436185 ZINC	0.854	472.4 Da LogP 2.54 TPSA 186.4	2 viol.	Alert	`COc1cc(C(=O)O[C@@H]2Cc3c(O)cc(O)cc3O[C@@H]2c2cc…`
ZINC3978503 ZINC	0.851	442.4 Da LogP 2.53 TPSA 177.1	1 viol.	Alert	`O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)…`
ZINC4534390 ZINC	0.851	442.4 Da LogP 2.53 TPSA 177.1	1 viol.	Alert	`O=C(O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c…`
ZINC4544252 ZINC	0.851	442.4 Da LogP 2.53 TPSA 177.1	1 viol.	Alert	`O=C(O[C@H]1Cc2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(O)c1…`
ZINC8681494 ZINC	0.851	442.4 Da LogP 2.53 TPSA 177.1	1 viol.	Alert	`O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(O)c…`
ZINC14727965 ZINC	0.848	426.4 Da LogP 2.82 TPSA 156.9	1 viol.	Alert	`O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)cc1)…`
ZINC391893 ZINC	0.837	270.3 Da LogP 3.11 TPSA 55.8	✓ Ro5	✓ Clean	`COc1cc(O)c2c(c1)O[C@@H](c1ccccc1)CC2=O`
ZINC391894 ZINC	0.837	270.3 Da LogP 3.11 TPSA 55.8	✓ Ro5	✓ Clean	`COc1cc(O)c2c(c1)O[C@H](c1ccccc1)CC2=O`
ZINC1081534 ZINC	0.818	302.3 Da LogP 2.52 TPSA 96.2	✓ Ro5	Alert	`COc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)CC2=O`
ZINC1081535 ZINC	0.818	302.3 Da LogP 2.52 TPSA 96.2	✓ Ro5	Alert	`COc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)CC2=O`
ZINC2584591 ZINC	0.818	300.3 Da LogP 3.12 TPSA 65.0	✓ Ro5	✓ Clean	`COc1cc(OC)c2c(c1)O[C@@H](c1ccc(O)cc1)CC2=O`
ZINC4348904 ZINC	0.818	300.3 Da LogP 3.12 TPSA 65.0	✓ Ro5	✓ Clean	`COc1cc(OC)c2c(c1)O[C@H](c1ccc(O)cc1)CC2=O`
ZINC6536308 ZINC	0.806	288.7 Da LogP 3.52 TPSA 70.7	✓ Ro5	✓ Clean	`O=c1cc(-c2ccc(Cl)cc2)oc2cc(O)cc(O)c12`
ZINC3872070 ZINC	0.800	254.2 Da LogP 2.87 TPSA 70.7	✓ Ro5	✓ Clean	`O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12`
ZINC3869768 ZINC	0.784	286.2 Da LogP 2.28 TPSA 111.1	✓ Ro5	✓ Clean	`O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12`
ZINC14728347 ZINC	0.783	330.3 Da LogP 3.12 TPSA 74.2	✓ Ro5	✓ Clean	`COc1cc(O)c2c(c1)O[C@H](c1ccc(OC)c(OC)c1)CC2=O`
ZINC1559232 ZINC	0.783	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`
ZINC2030111 ZINC	0.783	316.3 Da LogP 2.82 TPSA 85.2	✓ Ro5	✓ Clean	`COc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(OC)c1)CC2=O`
ZINC2030715 ZINC	0.783	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`
ZINC18185774 ZINC	0.778	286.2 Da LogP 2.28 TPSA 111.1	✓ Ro5	Alert	`O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12`
ZINC13894078 ZINC	0.773	448.5 Da LogP 4.90 TPSA 92.3	✓ Ro5	Alert	`COCCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)S/C…`
ZINC4349582 ZINC	0.769	300.3 Da LogP 2.59 TPSA 111.1	✓ Ro5	Alert	`Cc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O`
ZINC8400610 ZINC	0.765	448.5 Da LogP 4.90 TPSA 92.3	✓ Ro5	Alert	`COCCN1C(=O)/C(=C\c2ccc(-c3cccc(C(=O)O)c3)o2)S/C…`
ZINC21992193 ZINC	0.760	458.4 Da LogP 2.23 TPSA 197.4	2 viol.	Alert	`O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c…`
ZINC21992196 ZINC	0.760	458.4 Da LogP 2.23 TPSA 197.4	2 viol.	Alert	`O=C(O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(…`
ZINC21992198 ZINC	0.760	458.4 Da LogP 2.23 TPSA 197.4	2 viol.	Alert	`O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)c(…`
ZINC21992201 ZINC	0.760	458.4 Da LogP 2.23 TPSA 197.4	2 viol.	Alert	`O=C(O[C@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)c(O…`
ZINC3874317 ZINC	0.757	318.2 Da LogP 1.69 TPSA 151.6	1 viol.	Alert	`O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12`
ZINC3871358 ZINC	0.744	284.3 Da LogP 2.88 TPSA 79.9	✓ Ro5	✓ Clean	`COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1`
ZINC57652 ZINC	0.743	254.2 Da LogP 2.87 TPSA 70.7	✓ Ro5	✓ Clean	`O=c1cc(-c2ccc(O)cc2)oc2cccc(O)c12`
ZINC2938326 ZINC	0.742	423.9 Da LogP 4.15 TPSA 80.0	✓ Ro5	Alert	`COCCN1C(=O)/C(=C/c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2…`
ZINC14728065 ZINC	0.739	302.3 Da LogP 2.52 TPSA 96.2	✓ Ro5	✓ Clean	`COc1cc(O)c2c(c1)O[C@H](c1ccc(O)cc1O)CC2=O`
ZINC3875620 ZINC	0.738	316.3 Da LogP 2.29 TPSA 120.4	✓ Ro5	Alert	`COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc2c1`
ZINC5732375 ZINC	0.737	284.3 Da LogP 2.88 TPSA 79.9	✓ Ro5	✓ Clean	`COc1cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1`
ZINC4095655 ZINC	0.735	284.3 Da LogP 2.19 TPSA 83.8	✓ Ro5	Alert	`COc1cc(O)cc2c1C(=O)c1c(O)cc(C)cc1C2=O`
ZINC5004393 ZINC	0.735	302.2 Da LogP 1.99 TPSA 131.4	✓ Ro5	✓ Clean	`O=c1cc(-c2c(O)cc(O)cc2O)oc2cc(O)cc(O)c12`
ZINC4348965 ZINC	0.727	270.3 Da LogP 3.11 TPSA 66.8	✓ Ro5	✓ Clean	`Cc1cc(O)c2c(c1)O[C@H](c1ccc(O)cc1)CC2=O`
ZINC4348970 ZINC	0.727	270.3 Da LogP 3.11 TPSA 66.8	✓ Ro5	✓ Clean	`Cc1cc(O)c2c(c1)O[C@@H](c1ccc(O)cc1)CC2=O`

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 A0A0H3GIK1

Chemistry

ChEMBL KDH ChEMBL CHEMBL129451 ChEMBL CHEMBL36327 ChEMBL CHEMBL264938 ChEMBL S21