Protein profile

VK055_4038

1-acylglycerol-3-phosphate O-acyltransferases domain protein

Genome: KpATCC43816

Gene: AIK82585.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GYI7

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Amino acids 229

Annotations 8

Features 10

PDB binders 1

Druggability 0.901

Overview

Basic information about this protein and its source genome.

Accession: VK055_4038
Assembly: Klebsiella pneumoniae subsp. pneumoniae strain ATCC 43816 KPPR1, complete genome
Gene: AIK82585.1
Status: annotated
Amino acids: 229
Structure source: AlphaFold + ColabFold

2.3.1.51

GO:0003841 Catalysis of the reaction: acyl-CoA + 1-acyl-sn-glycerol-3-phosphate = CoA + 1,2-diacyl-sn-glycerol-3-phosphate. GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it. GO:0008654 The chemical reactions and pathways resulting in the formation of a phospholipid, a lipid containing phosphoric acid as a mono- or diester. GO:0016746 Catalysis of the transfer of an acyl group from one compound (donor) to another (acceptor). GO:0005886 The membrane surrounding a cell that separates the cell from its external environment. It consists of a phospholipid bilayer and associated proteins. GO:0016024 The chemical reactions and pathways resulting in the formation of CDP-diacylglycerol, CDP-1,2-diacylglycerol, a substance composed of diacylglycerol in glycosidic linkage with cytidine diphosphate.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 29.864
Human E-value: 1.26e-32
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 86.842
DEG E-value: 1.05e-152
Localization: CytoplasmicMembrane
ColabFold pLDDT: 91.37

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 0.901

Structure A0A0H3GYI7

Pocket Pocket 2

P2Rank 0.925

Structure A0A0H3GYI7

Pocket Pocket 1

ColabFold model

FPocket 0.675 · Pocket 1

P2Rank 0.942 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 137 / 4744 genomes with a hit

Normalized 0.029

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)

2.3.1.51

Gene Ontology (GO)

GO:0003841 Catalysis of the reaction: acyl-CoA + 1-acyl-sn-glycerol-3-phosphate = CoA + 1,2-diacyl-sn-glycerol-3-phosphate.
GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it.
GO:0008654 The chemical reactions and pathways resulting in the formation of a phospholipid, a lipid containing phosphoric acid as a mono- or diester.
GO:0016746 Catalysis of the transfer of an acyl group from one compound (donor) to another (acceptor).
GO:0005886 The membrane surrounding a cell that separates the cell from its external environment. It consists of a phospholipid bilayer and associated proteins.
GO:0016024 The chemical reactions and pathways resulting in the formation of CDP-diacylglycerol, CDP-1,2-diacylglycerol, a substance composed of diacylglycerol in glycosidic linkage with cytidine diphosphate.
GO:0006654 The chemical reactions and pathways resulting in the formation of phosphatidic acid, any derivative of glycerol phosphate in which both the remaining hydroxyl groups of the glycerol moiety are esterified with fatty acids.

Sequence Features

Domain/signature hits from InterPro and related databases.

10 records

Show feature table

Start	End	DB	Term	Name
51	166	SMART	SM00563	plsc_2
51	166	InterPro	IPR002123	Phospholipid/glycerol acyltransferase
44	164	Pfam	PF01553	Acyltransferase
44	164	InterPro	IPR002123	Phospholipid/glycerol acyltransferase
1	19	SignalP_GRAM_POSITIVE	SignalP-TM	SignalP-TM
1	223	PANTHER	PTHR10434	1-ACYL-SN-GLYCEROL-3-PHOSPHATE ACYLTRANSFERASE
7	224	SUPERFAMILY	SSF69593	Glycerol-3-phosphate (1)-acyltransferase
32	206	CDD	cd07989	LPLAT_AGPAT-like
34	164	NCBIfam	TIGR00530	1-acylglycerol-3-phosphate O-acyltransferase
34	164	InterPro	IPR004552	1-acyl-sn-glycerol-3-phosphate acyltransferase

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_A0A0H3GYI7	AlphaFold	—	—	full sequence	—	Viewing
ColabFold VK055_4038	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
2				0.901

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	25.6	0.908
2	9.35	0.502
3	7.7	0.407
4	2.19	0.053
5	2.18	0.052

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				0.675
8				0.619

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	29.27	0.93
2	5.21	0.242
3	2.2	0.053
4	1.28	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.

132 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
DD9	5KYM	Q9X219	128.3 Da LogP 3.76 TPSA 0.0	✓ Ro5	✓ Clean	`CCCCCCCCC`

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
CHEMBL34896	O15120	8.22	377.3 Da LogP 5.45 TPSA 51.2	1 viol.	✓ Clean	`C#CCOC(=O)Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3s2)c1`
CHEMBL5219455	O15120	8.08	345.4 Da LogP 4.48 TPSA 89.9	✓ Ro5	✓ Clean	`CCc1c(-c2nc(N)nc(Nc3ccc(C)cc3)n2)oc2ccccc12`
CHEMBL75167	O15120	8.00	385.8 Da LogP 4.43 TPSA 116.2	✓ Ro5	✓ Clean	`CCOc1ccc(Cl)cc1-c1cc(Nc2ccc([N+](=O)[O-])cc2)nc…`
CHEMBL286394	O15120	7.82	362.2 Da LogP 5.12 TPSA 65.8	1 viol.	✓ Clean	`N#CCC(=O)Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3s2)c1`
CHEMBL35388	O15120	7.82	410.8 Da LogP 5.82 TPSA 51.2	1 viol.	✓ Clean	`C#CCOC(=O)Nc1ccc(Cl)c(-c2nc3cc(C(F)(F)F)ccc3s2)…`
CHEMBL35508	O15120	7.82	356.8 Da LogP 5.11 TPSA 51.2	1 viol.	✓ Clean	`C#CCOC(=O)Nc1ccc(C)c(-c2nc3cc(Cl)ccc3s2)c1`
CHEMBL5219496	O15120	7.82	345.4 Da LogP 4.48 TPSA 89.9	✓ Ro5	✓ Clean	`CCc1ccc(Nc2nc(N)nc(-c3oc4ccccc4c3C)n2)cc1`
CHEMBL310136	O15120	7.80	419.7 Da LogP 5.28 TPSA 73.1	1 viol.	✓ Clean	`CCOc1ccc(Br)cc1-c1cc(Nc2ccc(Cl)cc2)nc(N)n1`
CHEMBL308945	O15120	7.77	375.3 Da LogP 5.17 TPSA 73.1	1 viol.	✓ Clean	`CCOc1ccc(Cl)cc1-c1cc(Nc2ccc(Cl)cc2)nc(N)n1`
CHEMBL77883	O15120	7.77	410.3 Da LogP 4.50 TPSA 96.8	✓ Ro5	✓ Clean	`CCOc1ccc(Br)cc1-c1cc(Nc2ccc(C#N)cc2)nc(N)n1`
CHEMBL74548	O15120	7.75	434.1 Da LogP 5.30 TPSA 63.8	1 viol.	✓ Clean	`Cc1ccc(Br)cc1-c1cc(Nc2ccc(Br)cc2)nc(N)n1`
CHEMBL307716	O15120	7.70	365.7 Da LogP 5.43 TPSA 63.8	1 viol.	✓ Clean	`Nc1nc(Nc2ccc(Cl)cc2)cc(-c2cc(Cl)ccc2Cl)n1`
CHEMBL311379	O15120	7.66	345.2 Da LogP 5.08 TPSA 63.8	1 viol.	✓ Clean	`Cc1ccc(Cl)cc1-c1cc(Nc2ccc(Cl)cc2)nc(N)n1`
CHEMBL74492	O15120	7.62	380.8 Da LogP 4.40 TPSA 101.7	✓ Ro5	✓ Clean	`CCOc1ccc(Cl)cc1-c1cc(Nc2ccc3c[nH]nc3c2)nc(N)n1`
CHEMBL422579	O15120	7.57	346.2 Da LogP 4.65 TPSA 78.9	✓ Ro5	✓ Clean	`N#CCC(=O)Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3o2)c1`
CHEMBL424605	O15120	7.55	405.7 Da LogP 4.89 TPSA 73.1	✓ Ro5	✓ Clean	`COc1ccc(Cl)cc1-c1cc(Nc2ccc(Br)cc2)nc(N)n1`
CHEMBL74708	O15120	7.55	384.9 Da LogP 4.06 TPSA 93.3	✓ Ro5	✓ Clean	`CCOc1ccc(Cl)cc1-c1cc(Nc2ccc(CCO)cc2)nc(N)n1`
CHEMBL74549	O15120	7.51	389.7 Da LogP 5.19 TPSA 63.8	1 viol.	✓ Clean	`Cc1ccc(Br)cc1-c1cc(Nc2ccc(Cl)cc2)nc(N)n1`
CHEMBL72618	O15120	7.47	427.3 Da LogP 4.83 TPSA 90.1	✓ Ro5	✓ Clean	`CCOc1ccc(Br)cc1-c1cc(Nc2ccc(C(C)=O)cc2)nc(N)n1`
CHEMBL73376	O15120	7.47	389.7 Da LogP 5.19 TPSA 63.8	1 viol.	✓ Clean	`Cc1ccc(Cl)cc1-c1cc(Nc2ccc(Br)cc2)nc(N)n1`
CHEMBL32894	O15120	7.46	361.2 Da LogP 4.98 TPSA 64.4	✓ Ro5	✓ Clean	`C#CCOC(=O)Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3o2)c1`
CHEMBL193874	O15120	7.40	360.2 Da LogP 5.39 TPSA 60.2	1 viol.	✓ Clean	`COc1ccc(Cl)cc1-c1cc(N)nc(Nc2ccc(Cl)cc2)c1`
CHEMBL284111	O15120	7.40	353.2 Da LogP 5.45 TPSA 51.2	1 viol.	✓ Clean	`COC(=O)Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3s2)c1`
CHEMBL195457	O15120	7.35	362.2 Da LogP 4.18 TPSA 86.0	✓ Ro5	✓ Clean	`COc1ccc(Cl)cc1-c1nc(N)nc(Nc2ccc(Cl)cc2)n1`
CHEMBL193911	O15120	7.30	367.8 Da LogP 4.94 TPSA 77.2	✓ Ro5	✓ Clean	`CCOc1ccc(Cl)cc1-c1cc(N)nc(Nc2ccc(C=O)cc2)c1`
CHEMBL194604	O15120	7.30	374.3 Da LogP 5.78 TPSA 60.2	1 viol.	✓ Clean	`CCOc1ccc(Cl)cc1-c1cc(N)nc(Nc2ccc(Cl)cc2)c1`
CHEMBL35165	O15120	7.30	326.7 Da LogP 4.33 TPSA 64.4	✓ Ro5	✓ Clean	`C#CCOC(=O)Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1`
CHEMBL35564	O15120	7.30	395.8 Da LogP 5.49 TPSA 65.8	1 viol.	✓ Clean	`N#CCC(=O)Nc1ccc(Cl)c(-c2nc3cc(C(F)(F)F)ccc3s2)c1`
CHEMBL306107	O15120	7.27	361.2 Da LogP 4.78 TPSA 73.1	✓ Ro5	✓ Clean	`COc1ccc(Cl)cc1-c1cc(Nc2ccc(Cl)cc2)nc(N)n1`
CHEMBL36501	O15120	7.22	390.7 Da LogP 4.59 TPSA 76.7	✓ Ro5	✓ Clean	`Cc1ccc(Cl)cc1-c1nc(N)nc(Nc2ccc(Br)cc2)n1`
CHEMBL418604	O15120	7.22	374.2 Da LogP 4.73 TPSA 56.1	✓ Ro5	✓ Clean	`C#CCOC(=O)Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3n2C)c1`
CHEMBL32731	O15120	7.16	307.4 Da LogP 4.12 TPSA 65.8	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)CC#N)cc1-c1nc2ccccc2s1`
CHEMBL286639	O15120	7.12	375.2 Da LogP 5.37 TPSA 64.4	1 viol.	✓ Clean	`CC#CCOC(=O)Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3o2)c1`
CHEMBL32553	O15120	7.12	375.2 Da LogP 5.37 TPSA 64.4	1 viol.	✓ Clean	`C#CCCOC(=O)Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3o2)c1`
CHEMBL75522	O15120	7.12	370.8 Da LogP 4.01 TPSA 93.3	✓ Ro5	✓ Clean	`CCOc1ccc(Cl)cc1-c1cc(Nc2ccc(CO)cc2)nc(N)n1`
CHEMBL76274	O15120	7.10	366.8 Da LogP 4.01 TPSA 101.7	✓ Ro5	✓ Clean	`COc1ccc(Cl)cc1-c1cc(Nc2ccc3c[nH]nc3c2)nc(N)n1`
CHEMBL72992	O15120	7.08	442.3 Da LogP 4.83 TPSA 105.6	✓ Ro5	✓ Clean	`CCOc1ccc(Br)cc1-c1cc(Nc2ccc(/C(C)=N\O)cc2)nc(N)…`
CHEMBL73574	O15120	7.06	444.3 Da LogP 3.75 TPSA 122.4	✓ Ro5	✓ Clean	`CCOc1ccc(Br)cc1-c1cc(Nc2ccc(C(=O)NO)cc2)nc(N)n1`
CHEMBL74932	O15120	7.04	429.1 Da LogP 2.31 TPSA 113.5	✓ Ro5	✓ Clean	`CCOc1ccc(Br)cc1-c1cc(Nc2ccc(B(O)O)cc2)nc(N)n1`
CHEMBL193588	O15120	7.00	369.9 Da LogP 4.62 TPSA 80.4	✓ Ro5	✓ Clean	`CCOc1ccc(Cl)cc1-c1cc(N)nc(Nc2ccc(CO)cc2)c1`
CHEMBL33773	O15120	7.00	340.8 Da LogP 4.64 TPSA 64.4	✓ Ro5	✓ Clean	`C#CCOC(=O)Nc1ccc(C)c(-c2nc3cc(Cl)ccc3o2)c1`
CHEMBL35006	O15120	7.00	325.8 Da LogP 4.31 TPSA 78.9	✓ Ro5	✓ Clean	`Cc1ccc2oc(-c3cc(NC(=O)CC#N)ccc3Cl)nc2c1`
CHEMBL35967	O15120	7.00	360.2 Da LogP 4.56 TPSA 67.2	✓ Ro5	✓ Clean	`C#CCNC(=O)Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3o2)c1`
CHEMBL418404	O15120	7.00	359.2 Da LogP 5.15 TPSA 55.1	1 viol.	✓ Clean	`C#CCCC(=O)Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3o2)c1`
CHEMBL309911	O15120	6.92	385.3 Da LogP 4.63 TPSA 73.1	✓ Ro5	✓ Clean	`CCOc1ccc(Br)cc1-c1cc(Nc2ccccc2)nc(N)n1`
CHEMBL34938	O15120	6.92	407.8 Da LogP 5.09 TPSA 56.1	1 viol.	✓ Clean	`C#CCOC(=O)Nc1ccc(Cl)c(-c2nc3cc(C(F)(F)F)ccc3n2C…`
CHEMBL193589	O15120	6.85	376.2 Da LogP 4.57 TPSA 86.0	✓ Ro5	✓ Clean	`CCOc1ccc(Cl)cc1-c1nc(N)nc(Nc2ccc(Cl)cc2)n1`
CHEMBL35051	O15120	6.85	394.7 Da LogP 5.35 TPSA 64.4	1 viol.	✓ Clean	`C#CCOC(=O)Nc1ccc(Cl)c(-c2nc3cc(C(F)(F)F)ccc3o2)…`
CHEMBL422414	O15120	6.85	378.8 Da LogP 5.45 TPSA 63.8	1 viol.	✓ Clean	`Cc1ccc(Cl)cc1-c1cc(Nc2ccc(C(F)(F)F)cc2)nc(N)n1`
CHEMBL73947	O15120	6.82	328.8 Da LogP 4.57 TPSA 63.8	✓ Ro5	✓ Clean	`Cc1ccc(F)cc1-c1cc(Nc2ccc(Cl)cc2)nc(N)n1`
CHEMBL286925	O15120	6.80	340.8 Da LogP 4.64 TPSA 64.4	✓ Ro5	✓ Clean	`C#CCOC(=O)Nc1ccc(Cl)c(-c2nc3c(C)cccc3o2)c1`
CHEMBL34138	O15120	6.77	362.2 Da LogP 5.05 TPSA 103.9	1 viol.	Alert	`[N-]=[N+]=NCC(=O)Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3o2…`
CHEMBL34585	O15120	6.72	340.8 Da LogP 4.64 TPSA 64.4	✓ Ro5	✓ Clean	`C#CCOC(=O)Nc1ccc(Cl)c(-c2nc3cc(C)ccc3o2)c1`
CHEMBL33960	O15120	6.70	386.8 Da LogP 5.81 TPSA 51.2	1 viol.	✓ Clean	`COC(=O)Nc1ccc(Cl)c(-c2nc3cc(C(F)(F)F)ccc3s2)c1`
CHEMBL75714	O15120	6.68	443.3 Da LogP 4.26 TPSA 110.4	✓ Ro5	✓ Clean	`CCOc1ccc(Br)cc1-c1cc(Nc2ccc(CC(=O)O)cc2)nc(N)n1`
CHEMBL75132	O15120	6.64	398.9 Da LogP 4.45 TPSA 93.3	✓ Ro5	✓ Clean	`CCOc1ccc(Cl)cc1-c1cc(Nc2ccc(CCCO)cc2)nc(N)n1`
CHEMBL193713	O15120	6.62	339.8 Da LogP 5.04 TPSA 60.2	1 viol.	✓ Clean	`COc1ccc(Cl)cc1-c1cc(N)nc(Nc2ccc(C)cc2)c1`
CHEMBL194603	O15120	6.58	353.8 Da LogP 4.55 TPSA 77.2	✓ Ro5	✓ Clean	`COc1ccc(Cl)cc1-c1cc(N)nc(Nc2ccc(C=O)cc2)c1`
CHEMBL32938	O15120	6.52	359.2 Da LogP 4.40 TPSA 70.7	✓ Ro5	✓ Clean	`Cn1c(-c2cc(NC(=O)CC#N)ccc2Cl)nc2cc(Cl)ccc21`
CHEMBL35582	O15120	6.52	337.2 Da LogP 4.98 TPSA 64.4	✓ Ro5	✓ Clean	`COC(=O)Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3o2)c1`
CHEMBL305915	O15120	6.40	458.3 Da LogP 3.68 TPSA 122.4	✓ Ro5	✓ Clean	`CCOc1ccc(Br)cc1-c1cc(Nc2ccc(CC(=O)NO)cc2)nc(N)n1`
CHEMBL34636	O15120	6.40	316.7 Da LogP 4.63 TPSA 64.4	✓ Ro5	✓ Clean	`COC(=O)Nc1ccc(Cl)c(-c2nc3ccc(C)cc3o2)c1`
CHEMBL308275	O15120	6.35	391.7 Da LogP 4.59 TPSA 84.1	✓ Ro5	✓ Clean	`Nc1nc(Nc2ccc(Cl)cc2)cc(-c2cc(Br)ccc2O)n1`
CHEMBL193910	O15120	6.31	353.9 Da LogP 5.43 TPSA 60.2	1 viol.	✓ Clean	`CCOc1ccc(Cl)cc1-c1cc(N)nc(Nc2ccc(C)cc2)c1`
CHEMBL33823	O15120	6.30	316.7 Da LogP 4.63 TPSA 64.4	✓ Ro5	✓ Clean	`COC(=O)Nc1ccc(Cl)c(-c2nc3c(C)cccc3o2)c1`
CHEMBL33877	O15120	6.30	338.8 Da LogP 4.81 TPSA 55.1	✓ Ro5	✓ Clean	`C#CCCC(=O)Nc1ccc(Cl)c(-c2nc3cc(C)ccc3o2)c1`
CHEMBL35458	O15120	6.30	302.7 Da LogP 4.33 TPSA 64.4	✓ Ro5	✓ Clean	`COC(=O)Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1`
CHEMBL286185	O15120	6.26	316.7 Da LogP 4.63 TPSA 64.4	✓ Ro5	✓ Clean	`COC(=O)Nc1ccc(C)c(-c2nc3cc(Cl)ccc3o2)c1`
CHEMBL77790	O15120	6.24	398.9 Da LogP 4.15 TPSA 110.4	✓ Ro5	✓ Clean	`CCOc1ccc(Cl)cc1-c1cc(Nc2ccc(CC(=O)O)cc2)nc(N)n1`
CHEMBL35453	O15120	6.22	341.8 Da LogP 4.71 TPSA 103.9	✓ Ro5	Alert	`Cc1ccc2oc(-c3cc(NC(=O)CN=[N+]=[N-])ccc3Cl)nc2c1`
CHEMBL305688	O15120	6.21	389.7 Da LogP 5.19 TPSA 63.8	1 viol.	✓ Clean	`Cc1ccc(Cl)cc1-c1cc(Nc2cccc(Br)c2)nc(N)n1`
CHEMBL290583	O15120	6.19	350.2 Da LogP 4.73 TPSA 56.1	✓ Ro5	✓ Clean	`COC(=O)Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3n2C)c1`
CHEMBL73912	O15120	6.19	385.8 Da LogP 4.43 TPSA 116.2	✓ Ro5	✓ Clean	`CCOc1ccc(Cl)cc1-c1cc(Nc2cccc([N+](=O)[O-])c2)nc…`
CHEMBL74931	O15120	6.14	410.3 Da LogP 4.50 TPSA 96.8	✓ Ro5	✓ Clean	`CCOc1ccc(Br)cc1-c1cc(Nc2cccc(C#N)c2)nc(N)n1`
CHEMBL308100	O15120	6.12	428.3 Da LogP 3.73 TPSA 116.1	✓ Ro5	✓ Clean	`CCOc1ccc(Br)cc1-c1cc(Nc2ccc(C(N)=O)cc2)nc(N)n1`
CHEMBL34886	O15120	6.10	370.7 Da LogP 5.35 TPSA 64.4	1 viol.	✓ Clean	`COC(=O)Nc1ccc(Cl)c(-c2nc3cc(C(F)(F)F)ccc3o2)c1`
CHEMBL75170	O15120	6.10	366.8 Da LogP 4.01 TPSA 101.7	✓ Ro5	✓ Clean	`COc1ccc(Cl)cc1-c1cc(N)nc(Nc2ccc3c[nH]nc3c2)n1`
CHEMBL35787	O15120	6.02	336.2 Da LogP 4.55 TPSA 67.2	✓ Ro5	✓ Clean	`CNC(=O)Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3o2)c1`
CHEMBL75467	O15120	6.01	456.3 Da LogP 5.00 TPSA 94.6	1 viol.	✓ Clean	`CCOc1ccc(Br)cc1-c1cc(Nc2ccc(/C(C)=N\OC)cc2)nc(N…`
CHEMBL35001	O15120	6.00	316.7 Da LogP 4.63 TPSA 64.4	✓ Ro5	✓ Clean	`COC(=O)Nc1ccc(Cl)c(-c2nc3cc(C)ccc3o2)c1`
FCN	P26647	—	138.1 Da LogP -0.09 TPSA 70.1	✓ Ro5	✓ Clean	`C[C@H]1[C@H](O1)P(=O)(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
ZINC1491059	1.000	390.7 Da LogP 4.59 TPSA 76.7	✓ Ro5	✓ Clean	`Cc1ccc(Cl)cc1-c1nc(N)nc(Nc2ccc(Br)cc2)n1`
ZINC9088309	1.000	345.4 Da LogP 4.48 TPSA 89.9	✓ Ro5	✓ Clean	`CCc1ccc(Nc2nc(N)nc(-c3oc4ccccc4c3C)n2)cc1`
ZINC347236	0.881	341.8 Da LogP 3.83 TPSA 86.0	✓ Ro5	✓ Clean	`COc1ccc(Cl)cc1-c1nc(N)nc(Nc2ccc(C)cc2)n1`
ZINC626158	0.818	362.2 Da LogP 4.18 TPSA 86.0	✓ Ro5	✓ Clean	`COc1ccc(Cl)cc1-c1nc(N)nc(Nc2cccc(Cl)c2)n1`
ZINC381215	0.809	321.2 Da LogP 4.76 TPSA 55.1	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3o2)c1`
ZINC9329423	0.796	331.4 Da LogP 4.23 TPSA 89.9	✓ Ro5	✓ Clean	`Cc1ccc(Nc2nc(N)nc(-c3oc4ccccc4c3C)n2)cc1`
ZINC17015026	0.792	317.4 Da LogP 3.92 TPSA 89.9	✓ Ro5	✓ Clean	`Cc1c(-c2nc(N)nc(Nc3ccccc3)n2)oc2ccccc12`
ZINC626150	0.783	377.8 Da LogP 4.68 TPSA 86.0	✓ Ro5	✓ Clean	`COc1ccc(Cl)cc1-c1nc(N)nc(Nc2ccc3ccccc3c2)n1`
ZINC9087132	0.780	351.8 Da LogP 4.57 TPSA 89.9	✓ Ro5	✓ Clean	`Cc1c(-c2nc(N)nc(Nc3ccc(Cl)cc3)n2)oc2ccccc12`
ZINC4115682	0.771	372.8 Da LogP 3.43 TPSA 129.1	✓ Ro5	✓ Clean	`COc1ccc(Cl)cc1-c1nc(N)nc(Nc2ccc([N+](=O)[O-])cc…`
ZINC95545430	0.765	335.3 Da LogP 4.06 TPSA 89.9	✓ Ro5	✓ Clean	`Cc1c(-c2nc(N)nc(Nc3ccc(F)cc3)n2)oc2ccccc12`
ZINC347250	0.762	265.7 Da LogP 1.82 TPSA 86.0	✓ Ro5	✓ Clean	`CNc1nc(N)nc(-c2cc(Cl)ccc2OC)n1`
ZINC9320649	0.759	361.4 Da LogP 4.32 TPSA 99.1	✓ Ro5	✓ Clean	`CCOc1ccc(Nc2nc(N)nc(-c3oc4ccccc4c3C)n2)cc1`
ZINC1413897	0.750	314.8 Da LogP 4.81 TPSA 55.1	✓ Ro5	✓ Clean	`CCC(=O)Nc1ccc(Cl)c(-c2nc3ccc(C)cc3o2)c1`
ZINC444477	0.740	300.7 Da LogP 4.50 TPSA 55.1	✓ Ro5	✓ Clean	`CCC(=O)Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1`
ZINC626159	0.733	392.6 Da LogP 3.99 TPSA 97.0	✓ Ro5	✓ Clean	`Nc1nc(Nc2ccc(Br)cc2)nc(-c2cc(Cl)ccc2O)n1`
ZINC45887319	0.720	338.2 Da LogP 4.46 TPSA 64.1	✓ Ro5	✓ Clean	`NC(=S)Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3o2)c1`
ZINC347869	0.718	251.7 Da LogP 1.36 TPSA 99.9	✓ Ro5	✓ Clean	`COc1ccc(Cl)cc1-c1nc(N)nc(N)n1`
ZINC45887380	0.714	303.8 Da LogP 3.80 TPSA 64.1	✓ Ro5	✓ Clean	`NC(=S)Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1`
ZINC884883	0.712	314.8 Da LogP 4.89 TPSA 55.1	✓ Ro5	✓ Clean	`CCCC(=O)Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1`
ZINC347264	0.711	279.7 Da LogP 2.21 TPSA 86.0	✓ Ro5	✓ Clean	`CCNc1nc(N)nc(-c2cc(Cl)ccc2OC)n1`
ZINC216795742	0.707	346.2 Da LogP 4.59 TPSA 52.3	✓ Ro5	✓ Clean	`C#CCOC(=O)c1ccc2oc(-c3cc(Cl)ccc3Cl)nc2c1`
ZINC1180973	0.691	359.8 Da LogP 4.37 TPSA 67.2	✓ Ro5	✓ Clean	`CCC(=O)NC(=S)Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1`
ZINC216795545	0.686	322.1 Da LogP 4.59 TPSA 52.3	✓ Ro5	✓ Clean	`COC(=O)c1ccc2oc(-c3cc(Cl)ccc3Cl)nc2c1`
ZINC8969561	0.685	331.4 Da LogP 4.23 TPSA 89.9	✓ Ro5	✓ Clean	`Cc1cccc(Nc2nc(N)nc(-c3oc4ccccc4c3C)n2)c1`
ZINC2192990	0.681	293.8 Da LogP 2.60 TPSA 86.0	✓ Ro5	✓ Clean	`CCCNc1nc(N)nc(-c2cc(Cl)ccc2OC)n1`
ZINC347231	0.681	343.8 Da LogP 3.23 TPSA 106.2	✓ Ro5	✓ Clean	`COc1ccc(Nc2nc(N)nc(-c3cc(Cl)ccc3O)n2)cc1`
ZINC1646446	0.676	346.2 Da LogP 4.85 TPSA 75.9	✓ Ro5	✓ Clean	`Nc1nc(Nc2ccc(Cl)cc2)cc(Nc2ccc(Cl)cc2)n1`
ZINC4842503	0.673	300.7 Da LogP 4.42 TPSA 55.1	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc(Cl)c(-c2nc3cc(C)ccc3o2)c1`
ZINC188969	0.667	338.8 Da LogP 4.99 TPSA 68.3	✓ Ro5	✓ Clean	`O=C(Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1)c1ccco1`
ZINC226271540	0.667	293.2 Da LogP 4.84 TPSA 38.1	✓ Ro5	✓ Clean	`CNc1ccc2oc(-c3cc(Cl)ccc3Cl)nc2c1`
ZINC724347	0.667	373.9 Da LogP 4.76 TPSA 67.2	✓ Ro5	✓ Clean	`CCCC(=O)NC(=S)Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1`
ZINC9331340	0.660	331.4 Da LogP 4.23 TPSA 89.9	✓ Ro5	✓ Clean	`Cc1ccccc1Nc1nc(N)nc(-c2oc3ccccc3c2C)n1`
ZINC347213	0.659	348.2 Da LogP 3.88 TPSA 97.0	✓ Ro5	✓ Clean	`Nc1nc(Nc2ccc(Cl)cc2)nc(-c2cc(Cl)ccc2O)n1`
ZINC4038247	0.658	234.7 Da LogP 2.76 TPSA 63.8	✓ Ro5	✓ Clean	`Cc1cc(Nc2ccc(Cl)cc2)nc(N)n1`
ZINC70462070	0.654	302.7 Da LogP 3.81 TPSA 75.4	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc(O)c(-c2nc3cc(Cl)ccc3o2)c1`
ZINC389252	0.653	341.8 Da LogP 3.39 TPSA 86.0	✓ Ro5	✓ Clean	`COc1ccc(Cl)cc1-c1nc(N)nc(NCc2ccccc2)n1`
ZINC1675009	0.650	279.1 Da LogP 2.87 TPSA 63.8	✓ Ro5	✓ Clean	`Cc1cc(Nc2ccc(Br)cc2)nc(N)n1`
ZINC9013822	0.649	347.4 Da LogP 3.93 TPSA 99.1	✓ Ro5	✓ Clean	`COc1cccc(Nc2nc(N)nc(-c3oc4ccccc4c3C)n2)c1`
ZINC72441251	0.644	268.2 Da LogP 3.13 TPSA 63.8	✓ Ro5	✓ Clean	`Cc1cc(Nc2ccc(C(F)(F)F)cc2)nc(N)n1`
ZINC179643	0.643	349.8 Da LogP 4.80 TPSA 68.0	✓ Ro5	✓ Clean	`O=C(Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1)c1cccnc1`
ZINC347249	0.640	333.8 Da LogP 3.53 TPSA 86.0	✓ Ro5	✓ Clean	`COc1ccc(Cl)cc1-c1nc(N)nc(NC2CCCCC2)n1`
ZINC16975681	0.636	331.4 Da LogP 4.17 TPSA 89.9	✓ Ro5	✓ Clean	`CCc1ccc(Nc2nc(N)nc(-c3cc4ccccc4o3)n2)cc1`
ZINC16976337	0.636	335.3 Da LogP 4.06 TPSA 89.9	✓ Ro5	✓ Clean	`Cc1c(-c2nc(N)nc(Nc3ccccc3F)n2)oc2ccccc12`
ZINC9088137	0.636	345.4 Da LogP 4.54 TPSA 89.9	✓ Ro5	✓ Clean	`Cc1cccc(Nc2nc(N)nc(-c3oc4ccccc4c3C)n2)c1C`
ZINC450934	0.635	321.2 Da LogP 4.76 TPSA 55.1	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc2oc(-c3ccc(Cl)cc3Cl)nc2c1`
ZINC70462061	0.635	302.7 Da LogP 3.81 TPSA 75.4	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc(-c2nc3cc(Cl)ccc3o2)c(O)c1`
ZINC70462073	0.633	330.8 Da LogP 4.59 TPSA 75.4	✓ Ro5	✓ Clean	`CCCC(=O)Nc1ccc(O)c(-c2nc3cc(Cl)ccc3o2)c1`
ZINC72437053	0.630	279.1 Da LogP 2.87 TPSA 63.8	✓ Ro5	✓ Clean	`Cc1cc(Nc2cccc(Br)c2)nc(N)n1`
ZINC1191336	0.627	397.8 Da LogP 4.87 TPSA 80.3	✓ Ro5	✓ Clean	`O=C(NC(=S)Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1)c1ccco1`

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.