Protein profile

PA0999

3-oxoacyl-ACP synthase

Genome: NC_002516.2

Gene: pqsD PA0999 Structure source: Experimental + AlphaFold UniProt P20582

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Amino acids 337

Annotations 8

Features 13

PDB binders 16

Druggability 0.931

Overview

Basic information about this protein and its source genome.

Accession: PA0999
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: pqsD PA0999
Status: annotated
Amino acids: 337
Structure source: Experimental + AlphaFold

2.3.1.262

GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures. GO:0004315 Catalysis of the reaction: acyl-[acyl-carrier protein] + malonyl-[acyl-carrier protein] = 3-oxoacyl-[acyl-carrier protein] + CO2 + [acyl-carrier protein]. GO:0016746 Catalysis of the transfer of an acyl group from one compound (donor) to another (acceptor). GO:0033818 Catalysis of the reaction: acetyl-CoA + malonyl-[acyl-carrier protein] = acetoacyl-[acyl-carrier protein] + CoA + CO2. GO:0030497 The elongation of a fatty acid chain by the sequential addition of two-carbon units. 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.

Target profile

Computed evidence for target prioritization.

Human off-target: No hit
Gut microbiome off-target: hit
Essential (DEG): Y
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 0.931

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 7 GO

Enzyme Commission (EC)

2.3.1.262

Gene Ontology (GO)

GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.
GO:0004315 Catalysis of the reaction: acyl-[acyl-carrier protein] + malonyl-[acyl-carrier protein] = 3-oxoacyl-[acyl-carrier protein] + CO2 + [acyl-carrier protein].
GO:0016746 Catalysis of the transfer of an acyl group from one compound (donor) to another (acceptor).
GO:0033818 Catalysis of the reaction: acetyl-CoA + malonyl-[acyl-carrier protein] = acetoacyl-[acyl-carrier protein] + CoA + CO2.
GO:0030497 The elongation of a fatty acid chain by the sequential addition of two-carbon units.
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: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.

Sequence Features

Domain/signature hits from InterPro and related databases.

13 records

Show feature table

Start	End	DB	Term	Name
4	328	PANTHER	PTHR43091	3-OXOACYL-[ACYL-CARRIER-PROTEIN] SYNTHASE
176	324	FunFam	G3DSA:3.40.47.10:FF:000119	Anthraniloyl-CoA anthraniloyltransferase
242	328	Pfam	PF08541	3-Oxoacyl-[acyl-carrier-protein (ACP)] synthase III C terminal
242	328	InterPro	IPR013747	Beta-ketoacyl-[acyl-carrier-protein] synthase III, C-terminal
8	329	SUPERFAMILY	SSF53901	Thiolase-like
8	329	InterPro	IPR016039	Thiolase-like
6	327	CDD	cd00830	KAS_III
176	337	Gene3D	G3DSA:3.40.47.10	-
176	337	InterPro	IPR016039	Thiolase-like
107	188	Pfam	PF08545	3-Oxoacyl-[acyl-carrier-protein (ACP)] synthase III
107	188	InterPro	IPR013751	Beta-ketoacyl-[acyl-carrier-protein] synthase III, N-terminal
1	175	Gene3D	G3DSA:3.40.47.10	-
1	175	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.

Loading 3D structure...

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Structural evidence

3 + 1

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

Entry	Method	Resolution	Chain	Coverage	Links	Status
PDB 3H78	X-ray	1.70 Å	A,B	99.7% 2-337	PDBe RCSB PDBj File	Viewing
PDB 3H76	X-ray	1.80 Å	A,B	99.7% 2-337	PDBe RCSB PDBj File	Loaded
PDB 3H77	X-ray	1.80 Å	A,B	99.7% 2-337	PDBe RCSB PDBj File	Loaded
AlphaFold PA0999	AlphaFold	—	—	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
2				0.931
1				0.556

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	Score	Probability
1	25.29	0.905
2	2.33	0.06
3	1.73	0.031
4	1.59	0.025

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
1				0.717

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.

91 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.

Ligand	Source crystal	MW · LogP · TPSA	Lipinski	PAINS	SMILES
BE2	3H78 1.70 Å Open crystal	137.1 Da LogP 0.97 TPSA 63.3	✓ Ro5	✓ Clean	`c1ccc(c(c1)C(=O)O)N`
COW	3H77 1.80 Å Open crystal	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…`

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…`
CO8	5V0P	Q9KLJ3	893.7 Da LogP 1.03 TPSA 363.6	3 viol.	✓ Clean	`CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P…`
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]…`
MLI	4X9K	Q9KLJ3	102.0 Da LogP -3.12 TPSA 80.3	✓ Ro5	✓ Clean	`C(C(=O)[O-])C(=O)[O-]`
OAX	6KVS	A7X0K2	266.7 Da LogP 1.90 TPSA 49.4	✓ Ro5	✓ Clean	`c1cc(ccc1C(=O)NCN(CC2CC2)C=O)Cl`
OCA	5KP2	Q9KLJ3	144.2 Da LogP 2.43 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCC(=O)O`
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
ZINC1529498	1.000	200.3 Da LogP 3.99 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)O`
ZINC1530417	1.000	228.4 Da LogP 4.77 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC(=O)O`
ZINC1628119	1.000	214.3 Da LogP 4.38 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCCCCCCC(=O)O`
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`
ZINC138457918	0.850	228.3 Da LogP 3.56 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)CCCCC(=O)O`
ZINC138458029	0.850	228.3 Da LogP 3.56 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)CCCCCC(=O)O`
ZINC144395054	0.850	242.4 Da LogP 3.95 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCC(=O)CCCCCCCC(=O)O`
ZINC14619628	0.850	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCC(=O)CCCCCCCCCC(=O)O`
ZINC196749828	0.850	214.3 Da LogP 3.17 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)CCCCC(=O)O`
ZINC2113934076	0.850	256.4 Da LogP 4.34 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)CCCCCCCC(=O)O`
ZINC2113934082	0.850	256.4 Da LogP 4.34 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)CCCCCCC(=O)O`
ZINC2113934083	0.850	256.4 Da LogP 4.34 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)CCCCC(=O)O`
ZINC2243670	0.850	228.3 Da LogP 3.56 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCC(=O)CCCCCCC(=O)O`
ZINC2569203	0.850	214.3 Da LogP 3.17 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCC(=O)CCCCCC(=O)O`
ZINC4798470	0.850	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)CCCCCCCCC(=O)O`
ZINC5973005	0.850	242.4 Da LogP 3.95 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)CCCCCCC(=O)O`
ZINC71418182	0.850	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCCC(=O)CCCCC(=O)O`
ZINC79244776	0.850	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)CCCCCCCC(=O)O`
ZINC86037082	0.850	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)CCCCCC(=O)O`
ZINC86037089	0.850	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCC(=O)CCCCCCC(=O)O`
ZINC86039283	0.850	242.4 Da LogP 3.95 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCC(=O)CCCCC(=O)O`
ZINC3160730	0.810	214.3 Da LogP 3.17 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)CCCC(=O)O`
ZINC4582907	0.810	200.3 Da LogP 2.78 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)CCCC(=O)O`
ZINC4727003	0.810	312.4 Da LogP 4.69 TPSA 71.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)CCC(=O)CCCCCCCC(=O)O`
ZINC86037074	0.810	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)CCCC(=O)O`
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`
ZINC2378801	0.800	200.3 Da LogP 2.78 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCC(=O)CCCCC(=O)O`
ZINC754795	0.796	376.4 Da LogP 2.67 TPSA 103.8	✓ Ro5	✓ Clean	`CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2ccccc2C(=O)O)c1`
ZINC2113934081	0.762	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCC(=O)CCCCCCCCCCC(=O)O`
ZINC2243668	0.762	214.3 Da LogP 3.17 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCC(=O)CCCCCCC(=O)O`
ZINC2378799	0.762	200.3 Da LogP 2.78 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCC(=O)CCCCCC(=O)O`
ZINC33820423	0.762	242.4 Da LogP 3.95 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCC(=O)CCCCCCCCC(=O)O`
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`
ZINC3611569	0.750	429.3 Da LogP 3.87 TPSA 66.5	✓ Ro5	✓ Clean	`CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2ccc(Br)cc2F)c1`
ZINC2387442	0.739	246.4 Da LogP 4.34 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCCSCCCCC(=O)O`
ZINC31778284	0.739	310.4 Da LogP 4.47 TPSA 71.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)/C=C\C(=O)CCCCCCCC(=O)O`
ZINC5540108	0.739	310.4 Da LogP 4.47 TPSA 71.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)/C=C/C(=O)CCCCCCCC(=O)O`
ZINC64633397	0.739	226.4 Da LogP 4.55 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCC/C=C\CCCCCC(=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`
ZINC59545317	0.727	200.3 Da LogP 2.78 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)CCC(=O)O`
ZINC59545320	0.727	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCC(=O)CCC(=O)O`
ZINC59545336	0.727	214.3 Da LogP 3.17 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCC(=O)CCC(=O)O`
ZINC6549319	0.725	374.5 Da LogP 3.17 TPSA 83.6	✓ Ro5	✓ Clean	`CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2ccccc2C(C)=O)c1`
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`
ZINC752167	0.720	411.3 Da LogP 3.73 TPSA 66.5	✓ Ro5	✓ Clean	`CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2ccc(Br)cc2)c1`
ZINC59724715	0.708	244.4 Da LogP 3.74 TPSA 57.5	✓ Ro5	✓ Clean	`CCCCCCC[C@@H](O)CCCCCC(=O)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.