Protein profile

KP13_01799

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

Genome: KpKP13

Gene: AHE46239.1 fabZ Structure source: AlphaFold + ColabFold UniProt A0A0H3GIK1

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Amino acids 151

Annotations 7

Features 13

PDB binders 21

Druggability 0.273

Overview

Basic information about this protein and its source genome.

Accession: KP13_01799
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE46239.1 fabZ
Status: annotated
Amino acids: 151
Structure source: AlphaFold + ColabFold

4.2.1.59

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.

Target profile

Computed evidence for target prioritization.

Human off-target: No hit
Human identity (%): 0.0
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 98.013
DEG E-value: 1.08e-107
Localization: Cytoplasmic
ColabFold pLDDT: 95.18

Selected Druggability evidence

AlphaFold / UniProt model

Selected Druggability is the FPocket score chosen for ranking using the curated structure priority. The 3D viewer may show a different loaded structure, so its visible pockets can differ.

FPocket 0.273

Structure A0A0H3GIK1

Pocket Pocket 6

P2Rank 0.493

Structure A0A0H3GIK1

Pocket Pocket 1

ColabFold model

FPocket 0.356 · Pocket 9

P2Rank 0.38 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 446 / 4744 genomes with a hit

Normalized 0.094

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 6 GO

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 Features

Domain/signature hits 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; predicted models typically cover the full protein.

Loading 3D structure...

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Structural evidence

0 + 2

Experimental PDB entries and predicted models. Click Switch to display a different structure in the viewer.

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold AF_A0A0H3GIK1	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_01799	ColabFold	—	—	full sequence	—	Loaded

Pocket details FPocket · P2Rank — toggle visibility and zoom from here, or open full viewer

Pockets (FPOCKET)

Showing top-ranked FPocket candidates by druggability. Druggability is color-coded: high (0.7 or higher), medium (0.4 to 0.69), low (below 0.4).

FPOCKET	Sticks	Spheres	Surfaces	Druggability	Labels	Zoom	Positions
6				0.273

Pockets (P2RANK)

Showing top-ranked P2Rank candidates by probability. Probability is color-coded per P2Rank calibration: high (≥ 0.5), medium (0.2 – 0.49), low (< 0.2).

P2RANK	Sticks	Spheres	Surfaces	Score	Probability	Labels	Zoom	Positions
1				7.56	0.398
2				1.18	0.01

Pockets (FPOCKET)

Showing top-ranked FPocket candidates by druggability. Druggability is color-coded: high (0.7 or higher), medium (0.4 to 0.69), low (below 0.4).

FPOCKET	Sticks	Spheres	Surfaces	Druggability	Labels	Zoom	Positions
9				0.356

Pockets (P2RANK)

Showing top-ranked P2Rank candidates by probability. Probability is color-coded per P2Rank calibration: high (≥ 0.5), medium (0.2 – 0.49), low (< 0.2).

P2RANK	Sticks	Spheres	Surfaces	Score	Probability	Labels	Zoom	Positions
1				5.6	0.269
2				1.29	0.013

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

Highest-confidence structural evidence: ligands co-crystallized with this exact protein. If the source PDB is loaded in TPW, 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	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	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	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	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	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	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	3CF9	Q5G940	270.2 Da LogP 2.58 TPSA 90.9	✓ Ro5	✓ Clean	`c1cc(ccc1C2=CC(=O)c3c(cc(cc3O2)O)O)O`
BDE	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	3B7J	Q5G940	120.2 Da LogP 0.97 TPSA 49.9	✓ Ro5	✓ Clean	`[H]/N=C(\c1ccccc1)/N`
CAC	1Z6B	Q965D7	137.0 Da LogP -0.52 TPSA 40.1	✓ Ro5	✓ Clean	`C[As](=O)(C)[O-]`
EMO	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	3B7J	Q5G940	174.2 Da LogP 1.33 TPSA 54.4	✓ Ro5	Alert	`c1cc2c(c(c1)O)C(=O)C=CC2=O`
K91	3AZ9	Q965D7	306.1 Da LogP 5.04 TPSA 42.4	1 viol.	✓ Clean	`c1cc2c(ccc(c2nc1)Oc3cc(ccc3O)Cl)Cl`
KM0	3AZA	Q965D7	269.7 Da LogP 4.47 TPSA 22.1	✓ Ro5	✓ Clean	`c1ccc(cc1)COc2ccc(c3c2nccc3)Cl`
KM1	3AZB	Q965D7	304.2 Da LogP 5.12 TPSA 22.1	1 viol.	✓ Clean	`c1cc(cc(c1)Cl)COc2ccc(c3c2nccc3)Cl`
PN7	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	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	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	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	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	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	Q965D7	7.52	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	Q965D7	6.40	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	Q965D7	6.40	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	Q965D7	6.22	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	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	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	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	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	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	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	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	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	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	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	1.000	270.2 Da LogP 2.58 TPSA 90.9	✓ Ro5	✓ Clean	`O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12`
ZINC1561069	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	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	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	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	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	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	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	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	0.837	270.3 Da LogP 3.11 TPSA 55.8	✓ Ro5	✓ Clean	`COc1cc(O)c2c(c1)O[C@@H](c1ccccc1)CC2=O`
ZINC391894	0.837	270.3 Da LogP 3.11 TPSA 55.8	✓ Ro5	✓ Clean	`COc1cc(O)c2c(c1)O[C@H](c1ccccc1)CC2=O`
ZINC1081534	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	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	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	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	0.806	288.7 Da LogP 3.52 TPSA 70.7	✓ Ro5	✓ Clean	`O=c1cc(-c2ccc(Cl)cc2)oc2cc(O)cc(O)c12`
ZINC3872070	0.800	254.2 Da LogP 2.87 TPSA 70.7	✓ Ro5	✓ Clean	`O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12`
ZINC3869768	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	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	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	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	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	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	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	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	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	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	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	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	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	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	0.744	284.3 Da LogP 2.88 TPSA 79.9	✓ Ro5	✓ Clean	`COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1`
ZINC57652	0.743	254.2 Da LogP 2.87 TPSA 70.7	✓ Ro5	✓ Clean	`O=c1cc(-c2ccc(O)cc2)oc2cccc(O)c12`
ZINC2938326	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	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	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	0.737	284.3 Da LogP 2.88 TPSA 79.9	✓ Ro5	✓ Clean	`COc1cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1`
ZINC4095655	0.735	284.3 Da LogP 2.19 TPSA 83.8	✓ Ro5	Alert	`COc1cc(O)cc2c1C(=O)c1c(O)cc(C)cc1C2=O`
ZINC5004393	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	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	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.