Protein profile

PA3286

3-oxoacyl-ACP synthase

Genome: NC_002516.2

Gene: PA3286 Structure source: AlphaFold UniProt Q9HYV7

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Amino acids 350

Annotations 7

Features 13

PDB binders 12

Druggability 0.581

Overview

Basic information about this protein and its source genome.

Accession: PA3286
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA3286
Status: annotated
Amino acids: 350
Structure source: AlphaFold

2.3.1.207

GO:0004315 Catalysis of the reaction: acyl-[acyl-carrier protein] + malonyl-[acyl-carrier protein] = 3-oxoacyl-[acyl-carrier protein] + CO2 + [acyl-carrier protein]. GO:0061990 Catalysis of the reaction: octanoyl-CoA + H+ + malonyl-[ACP] = 3-oxodecanoyl-[ACP] + CO2 + CoA. 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:0042758 The chemical reactions and pathways resulting in the breakdown of a long-chain fatty acid. A long-chain fatty acid has an aliphatic tail containing 13 to 22 carbons. GO:0044550 The chemical reactions and pathways resulting in the formation of secondary metabolites, the compounds that are not necessarily required for growth and maintenance of cells, and are often unique to a taxon. GO:0016746 Catalysis of the transfer of an acyl group from one compound (donor) to another (acceptor).

Target profile

Computed evidence for target prioritization.

Human off-target: No hit
Gut microbiome off-target: hit
Essential (DEG): N
Localization: Cytoplasmic

Selected Druggability evidence

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 0.581

Structure –

Pocket –

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)

2.3.1.207

Gene Ontology (GO)

GO:0004315 Catalysis of the reaction: acyl-[acyl-carrier protein] + malonyl-[acyl-carrier protein] = 3-oxoacyl-[acyl-carrier protein] + CO2 + [acyl-carrier protein].
GO:0061990 Catalysis of the reaction: octanoyl-CoA + H+ + malonyl-[ACP] = 3-oxodecanoyl-[ACP] + CO2 + CoA.
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:0042758 The chemical reactions and pathways resulting in the breakdown of a long-chain fatty acid. A long-chain fatty acid has an aliphatic tail containing 13 to 22 carbons.
GO:0044550 The chemical reactions and pathways resulting in the formation of secondary metabolites, the compounds that are not necessarily required for growth and maintenance of cells, and are often unique to a taxon.
GO:0016746 Catalysis of the transfer of an acyl group from one compound (donor) to another (acceptor).

Sequence Features

Domain/signature hits from InterPro and related databases.

13 records

Show feature table

Start	End	DB	Term	Name
16	349	PANTHER	PTHR34069	3-OXOACYL-[ACYL-CARRIER-PROTEIN] SYNTHASE 3
196	350	FunFam	G3DSA:3.40.47.10:FF:000049	3-oxoacyl-Acyl-carrier-protein synthase III
195	350	Gene3D	G3DSA:3.40.47.10	-
195	350	InterPro	IPR016039	Thiolase-like
1	191	Gene3D	G3DSA:3.40.47.10	-
1	191	InterPro	IPR016039	Thiolase-like
259	348	Pfam	PF08541	3-Oxoacyl-[acyl-carrier-protein (ACP)] synthase III C terminal
259	348	InterPro	IPR013747	Beta-ketoacyl-[acyl-carrier-protein] synthase III, C-terminal
127	205	Pfam	PF08545	3-Oxoacyl-[acyl-carrier-protein (ACP)] synthase III
127	205	InterPro	IPR013751	Beta-ketoacyl-[acyl-carrier-protein] synthase III, N-terminal
23	347	CDD	cd00830	KAS_III
34	349	SUPERFAMILY	SSF53901	Thiolase-like
34	349	InterPro	IPR016039	Thiolase-like

3D Structure

Selected loaded structure. Experimental PDB entries may cover only a portion of the sequence; predicted models typically cover the full protein.

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Structural evidence

0 + 1

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

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold PA3286	AlphaFold	—	—	full sequence	—	Viewing

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
3				0.581
1				0.466
6				0.226

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.

87 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
4LB	4Z8D	P0A6R0	325.8 Da LogP 3.46 TPSA 75.6	✓ Ro5	✓ Clean	`c1ccc(c(c1)COC(=O)NCC2CCC(CC2)C(=O)O)Cl`
4VK	5BNM	P0A6R0	353.4 Da LogP 3.32 TPSA 66.4	✓ Ro5	✓ Clean	`c1ccc(cc1)S(=O)(=O)NCc2ccc(cc2)c3cccc(c3)CO`
4VL	5BNR	P0A6R0	330.4 Da LogP 2.68 TPSA 73.7	✓ Ro5	✓ Clean	`c1cc(c(cc1CO)c2ccc(nc2)N3CCC(CC3)C(=O)O)F`
4VM	5BNS	P0A6R0	470.5 Da LogP 4.46 TPSA 78.4	✓ Ro5	✓ Clean	`c1cc2cc(ccc2nc1)CNC(=O)C3CCN(CC3)c4ccc(cn4)c5cc…`
4VN	5BQS	C1CIR8	346.8 Da LogP 3.20 TPSA 73.7	✓ Ro5	✓ Clean	`c1cc(c(cc1CO)c2ccc(nc2)N3CCC(CC3)C(=O)O)Cl`
669	1MZS	P0A6R0	450.3 Da LogP 5.87 TPSA 88.8	1 viol.	✓ Clean	`c1cc(c(c(c1)Cl)COc2ccc3c(c2)cc(n3CCCCCC(=O)O)C(…`
B83	3IL6	Q820T1	444.5 Da LogP 5.91 TPSA 78.9	1 viol.	✓ Clean	`C[C@@H]1C[C@@H](CN(C1)c2ccc(cc2Oc3ccccc3)C(=O)N…`
BE2	3H78	P20582	137.1 Da LogP 0.97 TPSA 63.3	✓ Ro5	✓ Clean	`c1ccc(c(c1)C(=O)O)N`
COW	3H77	P20582	886.7 Da LogP -0.44 TPSA 389.6	3 viol.	✓ Clean	`CC(C)(CO[P@@](=O)(O)O[P@@](=O)(O)OCC1[C@H]([C@H…`
MEE	2EFT	P0A6R0	48.1 Da LogP 0.55 TPSA 0.0	✓ Ro5	✓ Clean	`CS`
MLC	1HNJ	P0A6R0	853.6 Da LogP -1.86 TPSA 400.9	3 viol.	✓ Clean	`CC(C)(CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]…`
UT7	6X7R	P0A6R0	751.5 Da LogP -2.60 TPSA 366.8	3 viol.	✓ Clean	`CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([…`

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
CHEMBL370931	Q820T1	8.40	425.4 Da LogP 5.80 TPSA 95.9	1 viol.	✓ Clean	`O=C(Nc1cccc(O)c1C(=O)O)c1ccc(-c2ccccc2)c(Oc2ccc…`
CHEMBL499343	Q820T1	8.40	425.4 Da LogP 5.80 TPSA 95.9	1 viol.	✓ Clean	`O=C(Nc1ccccc1C(=O)O)c1cc(O)c(-c2ccccc2)c(Oc2ccc…`
CHEMBL180466	Q820T1	7.55	487.5 Da LogP 5.50 TPSA 109.8	1 viol.	✓ Clean	`CS(=O)(=O)c1ccc(-c2ccc(C(=O)Nc3ccccc3C(=O)O)cc2…`
CHEMBL175848	Q820T1	7.25	409.4 Da LogP 6.10 TPSA 75.6	1 viol.	✓ Clean	`O=C(Nc1ccccc1C(=O)O)c1ccc(-c2ccccc2)c(Oc2ccccc2…`
CHEMBL191827	Q820T1	7.21	428.2 Da LogP 4.90 TPSA 95.9	✓ Ro5	✓ Clean	`O=C(Nc1cccc(O)c1C(=O)O)c1ccc(Br)c(Oc2ccccc2)c1`
CHEMBL499342	Q820T1	7.21	428.2 Da LogP 4.90 TPSA 95.9	✓ Ro5	✓ Clean	`O=C(Nc1ccccc1C(=O)O)c1cc(O)c(Br)c(Oc2ccccc2)c1`
CHEMBL179596	Q820T1	7.02	477.4 Da LogP 7.12 TPSA 75.6	1 viol.	✓ Clean	`O=C(Nc1ccccc1C(=O)O)c1ccc(-c2ccc(C(F)(F)F)cc2)c…`
CHEMBL179595	Q820T1	6.96	410.4 Da LogP 5.49 TPSA 88.5	1 viol.	✓ Clean	`O=C(Nc1ccccc1C(=O)O)c1ccc(-c2cccnc2)c(Oc2ccccc2…`
CHEMBL180271	Q820T1	6.80	445.4 Da LogP 6.37 TPSA 75.6	1 viol.	✓ Clean	`O=C(Nc1ccccc1C(=O)O)c1ccc(-c2ccc(F)cc2F)c(Oc2cc…`
CHEMBL195658	Q820T1	6.80	423.5 Da LogP 6.40 TPSA 75.6	1 viol.	✓ Clean	`Cc1ccc(-c2ccc(C(=O)Nc3ccccc3C(=O)O)cc2Oc2ccccc2…`
CHEMBL179573	Q820T1	6.66	453.5 Da LogP 6.50 TPSA 84.9	1 viol.	✓ Clean	`CCOc1ccc(-c2ccc(C(=O)Nc3ccccc3C(=O)O)cc2Oc2cccc…`
CHEMBL369324	Q820T1	6.62	441.5 Da LogP 6.54 TPSA 75.6	1 viol.	✓ Clean	`Cc1cc(-c2ccc(C(=O)Nc3ccccc3C(=O)O)cc2Oc2ccccc2)…`
CHEMBL359673	Q820T1	6.60	457.9 Da LogP 7.06 TPSA 75.6	1 viol.	✓ Clean	`Cc1cc(-c2ccc(C(=O)Nc3ccccc3C(=O)O)cc2Oc2ccccc2)…`
CHEMBL361554	Q820T1	6.57	444.5 Da LogP 5.91 TPSA 78.9	1 viol.	✓ Clean	`CC1CC(C)CN(c2ccc(C(=O)Nc3ccccc3C(=O)O)cc2Oc2ccc…`
CHEMBL179235	Q820T1	6.54	416.5 Da LogP 5.42 TPSA 78.9	1 viol.	✓ Clean	`O=C(Nc1ccccc1C(=O)O)c1ccc(N2CCCCC2)c(Oc2ccccc2)…`
CHEMBL426597	Q820T1	6.48	445.4 Da LogP 6.37 TPSA 75.6	1 viol.	✓ Clean	`O=C(Nc1ccccc1C(=O)O)c1ccc(-c2ccc(F)c(F)c2)c(Oc2…`
CHEMBL178754	Q820T1	6.39	425.4 Da LogP 5.80 TPSA 95.9	1 viol.	✓ Clean	`O=C(Nc1ccccc1C(=O)O)c1ccc(-c2ccc(O)cc2)c(Oc2ccc…`
CHEMBL193840	Q820T1	6.39	349.3 Da LogP 4.14 TPSA 95.9	✓ Ro5	✓ Clean	`O=C(Nc1cccc(O)c1C(=O)O)c1cccc(Oc2ccccc2)c1`
CHEMBL500928	Q820T1	6.39	349.3 Da LogP 4.14 TPSA 95.9	✓ Ro5	✓ Clean	`O=C(Nc1ccccc1C(=O)O)c1cc(O)cc(Oc2ccccc2)c1`
CHEMBL179678	Q820T1	6.33	493.4 Da LogP 7.00 TPSA 84.9	1 viol.	✓ Clean	`O=C(Nc1ccccc1C(=O)O)c1ccc(-c2cccc(OC(F)(F)F)c2)…`
CHEMBL179541	Q820T1	6.24	461.9 Da LogP 6.89 TPSA 75.6	1 viol.	✓ Clean	`O=C(Nc1ccccc1C(=O)O)c1ccc(-c2ccc(F)c(Cl)c2)c(Oc…`
CHEMBL179912	Q820T1	6.10	451.5 Da LogP 7.22 TPSA 75.6	1 viol.	✓ Clean	`CC(C)c1cccc(-c2ccc(C(=O)Nc3ccccc3C(=O)O)cc2Oc2c…`
B82	A0A0C7ACN7	—	455.3 Da LogP 3.43 TPSA 103.8	✓ Ro5	✓ Clean	`CCN(CC)S(=O)(=O)c1cc(ccc1Br)C(=O)Nc2ccccc2C(=O)O`
CHEMBL2413690	A0A0C7ACN7	—	455.3 Da LogP 3.43 TPSA 103.8	✓ Ro5	✓ Clean	`CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2ccc(Br)cc2C(=O)O…`
CHEMBL2413697	A0A0C7ACN7	—	452.5 Da LogP 4.33 TPSA 103.8	✓ Ro5	✓ Clean	`CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2ccc(-c3ccccc3)cc…`

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
ZINC859479	1.000	455.3 Da LogP 3.43 TPSA 103.8	✓ Ro5	✓ Clean	`CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccccc2C(=O)O)ccc1Br`
ZINC1230686	0.800	390.5 Da LogP 2.98 TPSA 103.8	✓ Ro5	✓ Clean	`CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccccc2C(=O)O)ccc1C`
ZINC16483007	0.795	305.3 Da LogP 4.44 TPSA 58.6	✓ Ro5	✓ Clean	`O=C(Nc1ccccc1O)c1cccc(Oc2ccccc2)c1`
ZINC1230405	0.760	425.3 Da LogP 4.04 TPSA 66.5	✓ Ro5	✓ Clean	`CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccccc2C)ccc1Br`
ZINC1445607	0.755	406.5 Da LogP 2.68 TPSA 113.0	✓ Ro5	✓ Clean	`CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccccc2C(=O)O)ccc1OC`
ZINC32314	0.750	241.2 Da LogP 2.20 TPSA 80.4	✓ Ro5	Alert	`Nc1ccccc1C(=O)c1ccccc1C(=O)O`
ZINC793020	0.735	411.3 Da LogP 3.73 TPSA 66.5	✓ Ro5	✓ Clean	`CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccccc2)ccc1Br`
ZINC467029	0.725	333.3 Da LogP 4.43 TPSA 75.6	✓ Ro5	✓ Clean	`O=C(Nc1ccccc1C(=O)O)c1ccc(Oc2ccccc2)cc1`
ZINC102262905	0.721	291.3 Da LogP 2.80 TPSA 75.6	✓ Ro5	✓ Clean	`O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCc1ccccc1`
ZINC252504457	0.721	291.3 Da LogP 2.80 TPSA 75.6	✓ Ro5	✓ Clean	`O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCc1ccccc1`
ZINC5947040	0.721	291.3 Da LogP 2.80 TPSA 75.6	✓ Ro5	✓ Clean	`O=C(NCC1CCC(C(=O)O)CC1)OCc1ccccc1`
ZINC448005	0.714	285.3 Da LogP 3.04 TPSA 75.6	✓ Ro5	✓ Clean	`CCOc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1`
ZINC754795	0.706	376.4 Da LogP 2.67 TPSA 103.8	✓ Ro5	✓ Clean	`CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2ccccc2C(=O)O)c1`
ZINC170488612	0.705	349.3 Da LogP 4.14 TPSA 95.9	✓ Ro5	✓ Clean	`O=C(O)c1ccc(O)c(NC(=O)c2cccc(Oc3ccccc3)c2)c1`
ZINC16514181	0.691	456.3 Da LogP 3.64 TPSA 109.6	✓ Ro5	✓ Clean	`CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccccc2[N+](=O)[O-]…`
ZINC5162233	0.682	212.3 Da LogP 2.08 TPSA 69.1	✓ Ro5	Alert	`Nc1ccccc1C(=O)c1ccccc1N`
ZINC40564460	0.680	216.0 Da LogP 1.73 TPSA 63.3	✓ Ro5	✓ Clean	`Nc1cccc(C(=O)O)c1Br`
ZINC575410706	0.678	430.4 Da LogP 3.84 TPSA 113.0	✓ Ro5	✓ Clean	`CCOc1ccc(N2C(=O)c3ccc(C(=O)Nc4ccccc4C(=O)O)cc3C…`
ZINC3348314	0.674	307.3 Da LogP 4.87 TPSA 38.3	✓ Ro5	✓ Clean	`O=C(Nc1ccccc1F)c1cccc(Oc2ccccc2)c1`
ZINC4695744	0.673	285.3 Da LogP 3.04 TPSA 75.6	✓ Ro5	✓ Clean	`CCOc1cccc(C(=O)Nc2ccccc2C(=O)O)c1`
ZINC13094971	0.667	309.2 Da LogP 3.66 TPSA 66.4	✓ Ro5	✓ Clean	`O=C(Nc1ccccc1C(=O)O)c1ccc(C(F)(F)F)cc1`
ZINC340101501	0.667	306.3 Da LogP 3.83 TPSA 71.5	✓ Ro5	✓ Clean	`O=C(Nc1ccccc1O)c1cccc(Oc2ccncc2)c1`
ZINC8190317	0.661	404.4 Da LogP 4.29 TPSA 104.7	✓ Ro5	✓ Clean	`CCOc1ccc(C(=O)Nc2cccc(C(=O)Nc3ccccc3C(=O)O)c2)c…`
ZINC1196606	0.660	475.3 Da LogP 4.20 TPSA 112.6	✓ Ro5	✓ Clean	`O=C(Nc1ccccc1C(=O)O)c1ccc(Br)c(S(=O)(=O)Nc2cccc…`
ZINC8190311	0.660	404.4 Da LogP 4.29 TPSA 104.7	✓ Ro5	✓ Clean	`CCOc1ccc(C(=O)Nc2ccc(C(=O)Nc3ccccc3C(=O)O)cc2)c…`
ZINC1234538	0.658	492.6 Da LogP 4.31 TPSA 92.3	✓ Ro5	✓ Clean	`O=S(=O)(NCc1ccccc1)c1ccc(-c2ccc(S(=O)(=O)NCc3cc…`
ZINC1196877	0.655	489.3 Da LogP 3.88 TPSA 112.6	✓ Ro5	✓ Clean	`O=C(Nc1ccccc1C(=O)O)c1ccc(Br)c(S(=O)(=O)NCc2ccc…`
ZINC6790404	0.655	408.9 Da LogP 3.83 TPSA 83.6	✓ Ro5	✓ Clean	`CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccccc2C(C)=O)ccc1Cl`
ZINC498846145	0.652	319.4 Da LogP 4.75 TPSA 58.6	✓ Ro5	✓ Clean	`Cc1ccc(O)c(NC(=O)c2cccc(Oc3ccccc3)c2)c1`
ZINC622467106	0.652	323.3 Da LogP 4.58 TPSA 58.6	✓ Ro5	✓ Clean	`O=C(Nc1ccc(F)cc1O)c1cccc(Oc2ccccc2)c1`
ZINC6454101	0.652	319.4 Da LogP 4.75 TPSA 58.6	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)c2cccc(Oc3ccccc3)c2)c(O)c1`
ZINC98139	0.651	301.3 Da LogP 2.65 TPSA 84.9	✓ Ro5	✓ Clean	`COc1cc(OC)cc(C(=O)Nc2ccccc2C(=O)O)c1`
ZINC14378899	0.642	425.3 Da LogP 3.15 TPSA 83.5	✓ Ro5	✓ Clean	`CC(=O)c1ccccc1NC(=O)c1ccc(Br)c(S(=O)(=O)N(C)C)c1`
ZINC4518049	0.642	367.4 Da LogP 4.13 TPSA 72.5	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc(C(=O)Nc2ccccc2Oc2ccccc2)cc1`
ZINC793019	0.642	425.3 Da LogP 3.41 TPSA 66.5	✓ Ro5	✓ Clean	`CCN(CC)S(=O)(=O)c1cc(C(=O)NCc2ccccc2)ccc1Br`
ZINC246267	0.638	336.2 Da LogP 2.18 TPSA 74.7	✓ Ro5	✓ Clean	`CCN(CC)S(=O)(=O)c1cc(C(=O)O)ccc1Br`
ZINC436874946	0.638	347.4 Da LogP 4.64 TPSA 75.6	✓ Ro5	✓ Clean	`CC(=O)c1ccc(O)c(NC(=O)c2cccc(Oc3ccccc3)c2)c1`
ZINC443571710	0.638	335.4 Da LogP 4.45 TPSA 67.8	✓ Ro5	✓ Clean	`COc1ccc(NC(=O)c2cccc(Oc3ccccc3)c2)c(O)c1`
ZINC494148563	0.638	335.4 Da LogP 4.45 TPSA 67.8	✓ Ro5	✓ Clean	`COc1cccc(NC(=O)c2cccc(Oc3ccccc3)c2)c1O`
ZINC1136757	0.636	445.3 Da LogP 3.97 TPSA 103.8	✓ Ro5	✓ Clean	`CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccccc2C(=O)O)c(Cl)…`
ZINC854139	0.636	412.3 Da LogP 3.13 TPSA 79.4	✓ Ro5	✓ Clean	`CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccccn2)ccc1Br`
ZINC710979	0.635	490.2 Da LogP 4.49 TPSA 66.5	✓ Ro5	✓ Clean	`CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccc(Br)cc2)ccc1Br`
ZINC3348306	0.634	289.3 Da LogP 4.73 TPSA 38.3	✓ Ro5	✓ Clean	`O=C(Nc1ccccc1)c1cccc(Oc2ccccc2)c1`
ZINC35337462	0.632	489.3 Da LogP 4.51 TPSA 112.6	✓ Ro5	✓ Clean	`Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)O)ccc2…`
ZINC4105325	0.630	339.4 Da LogP 4.49 TPSA 75.6	✓ Ro5	✓ Clean	`O=C(Nc1ccsc1C(=O)O)c1cccc(Oc2ccccc2)c1`
ZINC1230640	0.630	425.3 Da LogP 4.04 TPSA 66.5	✓ Ro5	✓ Clean	`CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2cccc(C)c2)ccc1Br`
ZINC35572407	0.630	213.2 Da LogP 2.63 TPSA 63.3	✓ Ro5	✓ Clean	`Nc1cccc(C(=O)O)c1-c1ccccc1`
ZINC461627040	0.625	389.4 Da LogP 3.63 TPSA 85.5	✓ Ro5	✓ Clean	`Cn1c(=O)n(C)c2cc(NC(=O)c3cccc(Oc4ccccc4)c3)c(O)…`
ZINC1230404	0.623	453.4 Da LogP 3.93 TPSA 83.6	✓ Ro5	✓ Clean	`CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccc(C(C)=O)cc2)ccc…`
ZINC13166034	0.623	325.2 Da LogP 3.54 TPSA 75.6	✓ Ro5	✓ Clean	`O=C(Nc1ccccc1C(=O)O)c1ccc(OC(F)(F)F)cc1`

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.