Protein profile

PA2965

3-oxoacyl-ACP synthase

Genome: NC_002516.2

Gene: PA2965 fabF1 Structure source: Experimental + AlphaFold UniProt G3XDA2

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Amino acids 414

Annotations 7

Features 27

PDB binders 13

Druggability 0.617

Overview

Basic information about this protein and its source genome.

Accession: PA2965
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA2965 fabF1
Status: annotated
Amino acids: 414
Structure source: Experimental + AlphaFold

2.3.1.179

GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes. GO:0004315 Catalysis of the reaction: acyl-[acyl-carrier protein] + malonyl-[acyl-carrier protein] = 3-oxoacyl-[acyl-carrier protein] + CO2 + [acyl-carrier protein]. GO:0046872 Binding to a metal ion. 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:0016746 Catalysis of the transfer of an acyl group from one compound (donor) to another (acceptor). GO:0016747 Catalysis of the transfer of an acyl group, other than amino-acyl, from one compound (donor) to another (acceptor).

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 47.255
Human E-value: 3.5199999999999996e-120
Gut microbiome off-target: hit
Essential (DEG): Y
Localization: CytoplasmicMembrane

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 0.617

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)

2.3.1.179

Gene Ontology (GO)

GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes.
GO:0004315 Catalysis of the reaction: acyl-[acyl-carrier protein] + malonyl-[acyl-carrier protein] = 3-oxoacyl-[acyl-carrier protein] + CO2 + [acyl-carrier protein].
GO:0046872 Binding to a metal ion.
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:0016746 Catalysis of the transfer of an acyl group from one compound (donor) to another (acceptor).
GO:0016747 Catalysis of the transfer of an acyl group, other than amino-acyl, from one compound (donor) to another (acceptor).

Sequence Features

Domain/signature hits from InterPro and related databases.

27 records

Show feature table

Start	End	DB	Term	Name
155	171	ProSitePatterns	PS00606	Ketosynthase family 3 (KS3) active site signature.
155	171	InterPro	IPR018201	Beta-ketoacyl synthase, active site
3	411	ProSiteProfiles	PS52004	Ketosynthase family 3 (KS3) domain profile.
3	411	InterPro	IPR020841	Polyketide synthase, beta-ketoacyl synthase domain
255	369	Pfam	PF02801	Beta-ketoacyl synthase, C-terminal domain
255	369	InterPro	IPR014031	Beta-ketoacyl synthase, C-terminal
215	412	SUPERFAMILY	SSF53901	Thiolase-like
215	412	InterPro	IPR016039	Thiolase-like
6	414	SMART	SM00825	Beta-ketoacyl synthase
6	414	InterPro	IPR020841	Polyketide synthase, beta-ketoacyl synthase domain
4	247	Pfam	PF00109	Beta-ketoacyl synthase, N-terminal domain
4	247	InterPro	IPR014030	Beta-ketoacyl synthase, N-terminal
4	410	NCBIfam	TIGR03150	beta-ketoacyl-ACP synthase II
4	410	InterPro	IPR017568	3-oxoacyl-[acyl-carrier-protein] synthase 2
7	260	Gene3D	G3DSA:3.40.47.10	-
7	260	InterPro	IPR016039	Thiolase-like
1	414	PIRSF	PIRSF000447	KAS_II
1	414	InterPro	IPR017568	3-oxoacyl-[acyl-carrier-protein] synthase 2
3	411	PANTHER	PTHR11712	POLYKETIDE SYNTHASE-RELATED
3	411	InterPro	IPR000794	Beta-ketoacyl synthase
261	414	Gene3D	G3DSA:3.40.47.10	-
261	414	InterPro	IPR016039	Thiolase-like
4	409	CDD	cd00834	KAS_I_II
4	409	InterPro	IPR000794	Beta-ketoacyl synthase
1	412	FunFam	G3DSA:3.40.47.10:FF:000009	3-oxoacyl-[acyl-carrier-protein] synthase 2
4	252	SUPERFAMILY	SSF53901	Thiolase-like
4	252	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

70 + 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 5SO3	X-ray	1.49 Å	A,B	100.0% 1-414	PDBe RCSB PDBj File	Viewing
PDB 5SOF	X-ray	1.50 Å	A,B	100.0% 1-414	PDBe RCSB PDBj File	Loaded
PDB 5SO6	X-ray	1.51 Å	A,B	100.0% 1-414	PDBe RCSB PDBj File	Loaded
PDB 5SO9	X-ray	1.51 Å	A,B	100.0% 1-414	PDBe RCSB PDBj File	Loaded
PDB 5SOC	X-ray	1.51 Å	A,B	100.0% 1-414	PDBe RCSB PDBj File	Loaded
PDB 8R0I	X-ray	1.51 Å	A,B	100.0% 1-414	PDBe RCSB PDBj File	Loaded
PDB 5SN7	X-ray	1.52 Å	A,B	100.0% 1-414	PDBe RCSB PDBj File	Loaded
PDB 5SOA	X-ray	1.54 Å	A,B	100.0% 1-414	PDBe RCSB PDBj File	Loaded
PDB 5SN5	X-ray	1.57 Å	A,B	100.0% 1-414	PDBe RCSB PDBj File	Loaded
PDB 5SO7	X-ray	1.57 Å	A,B	100.0% 1-414	PDBe RCSB PDBj File	Loaded
PDB 8CNE	X-ray	1.57 Å	A,B	100.0% 1-414	PDBe RCSB PDBj File	Loaded
PDB 5SN9	X-ray	1.58 Å	A,B	100.0% 1-414	PDBe RCSB PDBj File	Loaded
PDB 5SO4	X-ray	1.59 Å	A,B	100.0% 1-414	PDBe RCSB PDBj File	Loaded
PDB 5SOE	X-ray	1.59 Å	A,B	100.0% 1-414	PDBe RCSB PDBj File	Loaded
PDB 5SOB	X-ray	1.61 Å	A,B	100.0% 1-414	PDBe RCSB PDBj File	Loaded
PDB 5SOH	X-ray	1.61 Å	A,B	100.0% 1-414	PDBe RCSB PDBj File	Loaded
PDB 5SNM	X-ray	1.63 Å	A,B	100.0% 1-414	PDBe RCSB PDBj File	Loaded
PDB 5SOG	X-ray	1.63 Å	A,B	100.0% 1-414	PDBe RCSB PDBj File	Loaded
PDB 5SO8	X-ray	1.64 Å	A,B	100.0% 1-414	PDBe RCSB PDBj File	Loaded
PDB 5SOD	X-ray	1.64 Å	A,B	100.0% 1-414	PDBe RCSB PDBj File	Loaded
PDB 4JPF	X-ray	1.67 Å	A	100.0% 1-414	PDBe RCSB PDBj File	Loaded
PDB 5SNB	X-ray	1.67 Å	A,B	100.0% 1-414	PDBe RCSB PDBj File	Loaded
PDB 5SO5	X-ray	1.68 Å	A,B	100.0% 1-414	PDBe RCSB PDBj File	Loaded
PDB 5SND	X-ray	1.69 Å	A,B	100.0% 1-414	PDBe RCSB PDBj File	Loaded
PDB 5SNJ	X-ray	1.70 Å	A,B	100.0% 1-414	PDBe RCSB PDBj File	Loaded
PDB 4B7V	X-ray	1.73 Å	A,B	100.0% 1-414	PDBe RCSB PDBj File	Loaded
PDB 5SN6	X-ray	1.75 Å	A,B	100.0% 1-414	PDBe RCSB PDBj File	Loaded
PDB 5SNR	X-ray	1.75 Å	A,B	100.0% 1-414	PDBe RCSB PDBj File	Loaded
PDB 5SNC	X-ray	1.78 Å	A,B	100.0% 1-414	PDBe RCSB PDBj File	Loaded
PDB 8PFZ	X-ray	1.78 Å	A,B	100.0% 1-414	PDBe RCSB PDBj File	Loaded
PDB 5SN8	X-ray	1.80 Å	A,B	100.0% 1-414	PDBe RCSB PDBj File	Loaded
PDB 5SNW	X-ray	1.80 Å	A,B	100.0% 1-414	PDBe RCSB PDBj File	Loaded
PDB 8CN8	X-ray	1.80 Å	A,B,C,D	100.0% 1-414	PDBe RCSB PDBj File	Loaded
PDB 5SNA	X-ray	1.83 Å	A,B	100.0% 1-414	PDBe RCSB PDBj File	Loaded
PDB 5SNZ	X-ray	1.84 Å	A,B	100.0% 1-414	PDBe RCSB PDBj File	Loaded
PDB 5SNO	X-ray	1.86 Å	A,B	100.0% 1-414	PDBe RCSB PDBj File	Loaded
PDB 8PD1	X-ray	1.87 Å	A,B	100.0% 1-414	PDBe RCSB PDBj File	Loaded
PDB 5SNV	X-ray	1.90 Å	A,B	100.0% 1-414	PDBe RCSB PDBj File	Loaded
PDB 8QM1	X-ray	1.91 Å	A,B	100.0% 1-414	PDBe RCSB PDBj File	Loaded
PDB 5SNG	X-ray	1.94 Å	A,B	100.0% 1-414	PDBe RCSB PDBj File	Loaded
PDB 5SNH	X-ray	1.95 Å	A,B	100.0% 1-414	PDBe RCSB PDBj File	Loaded
PDB 5SNP	X-ray	1.95 Å	A,B	100.0% 1-414	PDBe RCSB PDBj File	Loaded
PDB 8QER	X-ray	1.95 Å	A,B	100.0% 1-414	PDBe RCSB PDBj File	Loaded
PDB 5SNE	X-ray	1.96 Å	A,B	100.0% 1-414	PDBe RCSB PDBj File	Loaded
PDB 5SNY	X-ray	1.97 Å	A,B	100.0% 1-414	PDBe RCSB PDBj File	Loaded
PDB 5SNK	X-ray	1.98 Å	A,B	100.0% 1-414	PDBe RCSB PDBj File	Loaded
PDB 5SNU	X-ray	1.98 Å	A,B	100.0% 1-414	PDBe RCSB PDBj File	Loaded
PDB 5SNF	X-ray	1.99 Å	A,B	100.0% 1-414	PDBe RCSB PDBj File	Loaded
PDB 5SNX	X-ray	1.99 Å	A,B	100.0% 1-414	PDBe RCSB PDBj File	Loaded
PDB 5SNL	X-ray	2.05 Å	A,B	100.0% 1-414	PDBe RCSB PDBj File	Loaded
PDB 5SO1	X-ray	2.07 Å	A,B	100.0% 1-414	PDBe RCSB PDBj File	Loaded
PDB 5SNN	X-ray	2.08 Å	A,B	100.0% 1-414	PDBe RCSB PDBj File	Loaded
PDB 8R1V	X-ray	2.09 Å	A,B	100.0% 1-414	PDBe RCSB PDBj File	Loaded
PDB 5SNI	X-ray	2.11 Å	A,B	100.0% 1-414	PDBe RCSB PDBj File	Loaded
PDB 5SNQ	X-ray	2.16 Å	A,B	100.0% 1-414	PDBe RCSB PDBj File	Loaded
PDB 5SNS	X-ray	2.16 Å	A,B	100.0% 1-414	PDBe RCSB PDBj File	Loaded
PDB 5SNT	X-ray	2.16 Å	A,B	100.0% 1-414	PDBe RCSB PDBj File	Loaded
PDB 5SO0	X-ray	2.28 Å	A,B	100.0% 1-414	PDBe RCSB PDBj File	Loaded
PDB 5SO2	X-ray	2.38 Å	A,B	100.0% 1-414	PDBe RCSB PDBj File	Loaded
PDB 8COU	X-ray	1.68 Å	A,B	99.8% 1-413	PDBe RCSB PDBj File	Loaded
PDB 8CN4	X-ray	1.67 Å	A,B	99.5% 2-413	PDBe RCSB PDBj File	Loaded
PDB 7OC0	X-ray	1.78 Å	A,B	99.5% 2-413	PDBe RCSB PDBj File	Loaded
PDB 8COV	X-ray	1.80 Å	A,B	99.5% 2-413	PDBe RCSB PDBj File	Loaded
PDB 8CN2	X-ray	1.88 Å	A,B	99.5% 2-413	PDBe RCSB PDBj File	Loaded
PDB 8CN5	X-ray	1.93 Å	A,B	99.5% 2-413	PDBe RCSB PDBj File	Loaded
PDB 8CN7	X-ray	2.10 Å	A,B	99.5% 2-413	PDBe RCSB PDBj File	Loaded
PDB 8CNG	X-ray	2.10 Å	A,B	99.5% 2-413	PDBe RCSB PDBj File	Loaded
PDB 9I76	X-ray	1.47 Å	A,B	100.0% 1-414	PDBe RCSB PDBj File	Metadata only
PDB 9GQV	X-ray	1.77 Å	A,B	100.0% 1-414	PDBe RCSB PDBj File	Metadata only
PDB 9I7K	X-ray	1.83 Å	A,B	100.0% 1-414	PDBe RCSB PDBj File	Metadata only
AlphaFold PA2965	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
1				0.617
6				0.285

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.

78 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
1LR	4JPF 1.67 Å Open crystal	257.2 Da LogP 2.34 TPSA 86.6	✓ Ro5	✓ Clean	`c1ccc(cc1)C(=O)Nc2cccc(c2O)C(=O)O`

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
1X9	4LS7	O34340	223.3 Da LogP 1.11 TPSA 72.7	✓ Ro5	✓ Clean	`C/C=C/C/C=C/CCC(=O)[C@@H]1[C@@H](O1)C(=O)N`
1XG	4LS8	O34340	225.3 Da LogP 1.09 TPSA 80.4	✓ Ro5	✓ Clean	`C/C=C/C/C=C/CCC(=O)[C@@H](CC(=O)N)O`
840	3I8P	P0AAI5	455.5 Da LogP 1.96 TPSA 153.4	✓ Ro5	✓ Clean	`C[C@@]1([C@H]2[C@@]34C[C@]35CC2(C=CC1=O)[C@H]([…`
CER	1B3N	P0AAI5	225.3 Da LogP 1.09 TPSA 80.4	✓ Ro5	✓ Clean	`C\C=C\C\C=C\CCC(=O)[C@H](CC(=O)N)O`
DAO	2GFY	P0AAI5	200.3 Da LogP 3.99 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)O`
MRJ	6OLT	P0AAI5	523.6 Da LogP 2.14 TPSA 174.3	2 viol.	✓ Clean	`CCCCCCCCCCCC(=O)NCCNC(=O)CCNC(=O)[C@@H](C(C)(C)…`
MU4	6OKG	P0AAI5	579.7 Da LogP 3.70 TPSA 174.3	2 viol.	✓ Clean	`CCCCCCCCCCCCCCCC(=O)NCCNC(=O)CCNC(=O)[C@@H](C(C…`
N32	4F32	A4JL30	425.5 Da LogP 4.02 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@@]1([C@@H]2C[C@@H]3CC[C@]2(CC3=C)C=CC1=O)CC…`
N3A	3HO9	P0AAI5	441.5 Da LogP 2.99 TPSA 144.2	✓ Ro5	✓ Clean	`C[C@@]1([C@@H]2C[C@@H]3C[C@H]([C@]2(CC3=C)C=CC1…`
P9A	3G0Y	P0AAI5	443.5 Da LogP 3.46 TPSA 133.2	✓ Ro5	✓ Clean	`C[C@@]12C[C@@]34CCC(=O)[C@@]([C@@H]3[C@@H](O1)C…`
P9C	3G11	P0AAI5	519.6 Da LogP 4.85 TPSA 133.2	1 viol.	✓ Clean	`C[C@]12C[C@]34C[C@H]1C[C@@H]([C@H]3[C@](C(=O)C[…`
PMN	2GFX	P0AAI5	441.5 Da LogP 3.23 TPSA 133.2	✓ Ro5	✓ Clean	`C[C@]12C[C@]34C[C@H]1C[C@@H]([C@H]3[C@](C(=O)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
CHEMBL5176415	Q5TKS0	6.54	441.5 Da LogP 3.23 TPSA 133.2	✓ Ro5	✓ Clean	`C[C@]12CC34C=CC(=O)[C@@](C)(CCC(=O)Nc5c(O)ccc(C…`
CHEMBL4776262	Q5TKS0	—	537.6 Da LogP 6.04 TPSA 137.1	2 viol.	✓ Clean	`C=C1C[C@]23C=C(Sc4ccoc4C)C(=O)[C@@](C)(CCC(=O)N…`
CHEMBL4778256	Q5TKS0	—	499.6 Da LogP 5.49 TPSA 123.9	1 viol.	✓ Clean	`C=C1C[C@]23C=C(SCCC)C(=O)[C@@](C)(CCC(=O)Nc4c(O…`
CHEMBL4782424	Q5TKS0	—	534.6 Da LogP 5.54 TPSA 136.8	2 viol.	✓ Clean	`C=C1C[C@]23C=C(Sc4ccccn4)C(=O)[C@@](C)(CCC(=O)N…`
CHEMBL4783073	Q5TKS0	—	659.5 Da LogP 6.75 TPSA 123.9	2 viol.	✓ Clean	`C=C1C[C@]23C=C(Sc4ccc(I)cc4)C(=O)[C@@](C)(CCC(=…`
CHEMBL4785001	Q5TKS0	—	513.7 Da LogP 5.88 TPSA 123.9	2 viol.	✓ Clean	`C=C1C[C@]23C=C(SC(C)(C)C)C(=O)[C@@](C)(CCC(=O)N…`
CHEMBL4785490	Q5TKS0	—	612.5 Da LogP 6.91 TPSA 123.9	2 viol.	✓ Clean	`C=C1C[C@]23C=C(Sc4ccc(Br)cc4)C(=O)[C@@](C)(CCC(…`
CHEMBL4788159	Q5TKS0	—	547.7 Da LogP 6.45 TPSA 123.9	2 viol.	✓ Clean	`C=C1C[C@]23C=C(Sc4ccc(C)cc4)C(=O)[C@@](C)(CCC(=…`
CHEMBL4788307	Q5TKS0	—	547.7 Da LogP 6.45 TPSA 123.9	2 viol.	✓ Clean	`C=C1C[C@]23C=C(Sc4ccccc4C)C(=O)[C@@](C)(CCC(=O)…`
CHEMBL4788924	Q5TKS0	—	539.7 Da LogP 6.20 TPSA 123.9	2 viol.	✓ Clean	`C=C1C[C@]23C=C(Sc4cccs4)C(=O)[C@@](C)(CCC(=O)Nc…`
CHEMBL4790643	Q5TKS0	—	547.7 Da LogP 6.28 TPSA 123.9	2 viol.	✓ Clean	`C=C1C[C@]23C=C(SCc4ccccc4)C(=O)[C@@](C)(CCC(=O)…`
CHEMBL4791347	Q5TKS0	—	535.6 Da LogP 4.93 TPSA 149.7	1 viol.	✓ Clean	`C=C1C[C@]23C=C(Sc4ncccn4)C(=O)[C@@](C)(CCC(=O)N…`
CHEMBL4792317	Q5TKS0	—	539.7 Da LogP 6.42 TPSA 123.9	2 viol.	✓ Clean	`C=C1C[C@]23C=C(SC4CCCCC4)C(=O)[C@@](C)(CCC(=O)N…`
CHEMBL4798129	Q5TKS0	—	497.6 Da LogP 5.27 TPSA 123.9	1 viol.	✓ Clean	`C=CCSC1=C[C@]23CC[C@H](C[C@H]2[C@](C)(CCC(=O)Nc…`
CHEMBL4800275	Q5TKS0	—	441.5 Da LogP 3.23 TPSA 136.5	✓ Ro5	✓ Clean	`C=C1C[C@@]23CC[C@@H]1C[C@H]2[C@](C)(CCC(=O)Nc1c…`

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
ZINC1429478	1.000	257.2 Da LogP 2.34 TPSA 86.6	✓ Ro5	✓ Clean	`O=C(Nc1cccc(C(=O)O)c1O)c1ccccc1`
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`
ZINC168677815	1.000	441.5 Da LogP 3.23 TPSA 133.2	✓ Ro5	✓ Clean	`C[C@@]1(CCC(=O)Nc2c(O)ccc(C(=O)O)c2O)C(=O)C=C[C…`
ZINC256352556	1.000	441.5 Da LogP 3.23 TPSA 133.2	✓ Ro5	✓ Clean	`C[C@@]1(CCC(=O)Nc2c(O)ccc(C(=O)O)c2O)C(=O)C=C[C…`
ZINC29050726	1.000	441.5 Da LogP 3.23 TPSA 133.2	✓ Ro5	✓ Clean	`C[C@]12C[C@@]34C=CC(=O)[C@@](C)(CCC(=O)Nc5c(O)c…`
ZINC29050858	1.000	425.5 Da LogP 4.02 TPSA 123.9	✓ Ro5	✓ Clean	`C=C1C[C@@]23C=CC(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(…`
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`
ZINC2378801	0.800	200.3 Da LogP 2.78 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCC(=O)CCCCC(=O)O`
ZINC1429482	0.771	291.7 Da LogP 3.00 TPSA 86.6	✓ Ro5	✓ Clean	`O=C(Nc1cccc(C(=O)O)c1O)c1ccc(Cl)cc1`
ZINC1429492	0.771	271.3 Da LogP 2.65 TPSA 86.6	✓ Ro5	✓ Clean	`Cc1ccc(C(=O)Nc2cccc(C(=O)O)c2O)cc1`
ZINC1432221	0.771	275.2 Da LogP 2.48 TPSA 86.6	✓ Ro5	✓ Clean	`O=C(Nc1cccc(C(=O)O)c1O)c1ccc(F)cc1`
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`
ZINC1429473	0.750	313.4 Da LogP 3.64 TPSA 86.6	✓ Ro5	✓ Clean	`CC(C)(C)c1ccc(C(=O)Nc2cccc(C(=O)O)c2O)cc1`
ZINC97718	0.742	241.2 Da LogP 2.64 TPSA 66.4	✓ Ro5	✓ Clean	`O=C(Nc1ccccc1C(=O)O)c1ccccc1`
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`
ZINC1429487	0.730	336.1 Da LogP 3.11 TPSA 86.6	✓ Ro5	✓ Clean	`O=C(Nc1cccc(C(=O)O)c1O)c1cccc(Br)c1`
ZINC1432220	0.730	275.2 Da LogP 2.48 TPSA 86.6	✓ Ro5	✓ Clean	`O=C(Nc1cccc(C(=O)O)c1O)c1cccc(F)c1`
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`
ZINC104125601	0.722	271.3 Da LogP 2.43 TPSA 75.6	✓ Ro5	✓ Clean	`COC(=O)c1cccc(NC(=O)c2ccccc2)c1O`
ZINC4593317	0.714	291.7 Da LogP 3.00 TPSA 86.6	✓ Ro5	✓ Clean	`O=C(Nc1cccc(C(=O)O)c1O)c1ccccc1Cl`

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.