Protein profile

PA2584

CDP-diacylglycerol--glycerol-3-phosphate 3-phosphatidyltransferase

Genome: NC_002516.2

Gene: PA2584 pgsA Structure source: AlphaFold UniProt Q9I0Q2

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Amino acids 186

Annotations 7

Features 28

PDB binders 0

Druggability 0.761

Overview

Basic information about this protein and its source genome.

Accession: PA2584
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA2584 pgsA
Status: annotated
Amino acids: 186
Structure source: AlphaFold

2.7.8.5

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:0008444 Catalysis of the reaction: sn-glycerol 3-phosphate + CDP-diacylglycerol = 3-(3-sn-phosphatidyl)-sn-glycerol 1-phosphate + CMP + H+. GO:0046474 The chemical reactions and pathways resulting in the formation of glycerophospholipids, any derivative of glycerophosphate that contains at least one O-acyl, O-alkyl, or O-alkenyl group attached to the glycerol residue. GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it. GO:0016780 Catalysis of the transfer of a substituted phosphate group, other than diphosphate or nucleotidyl residues, from one compound (donor) to a another (acceptor). GO:0008654 The chemical reactions and pathways resulting in the formation of a phospholipid, a lipid containing phosphoric acid as a mono- or diester.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 41.25
Human E-value: 2.52e-09
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 0.761

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

MNIPNLLTLLRVLLIPIFILLFYLPTSWSYLTASAVFALAAATDWLDGYLARRLGQSTPFGAFLDPVADKLMVAVALVLLVEEHANLWLTLPAVIIIGREIVVSALREWMAELGARAQVAVSNLGKWKTAAQMLALVILLANPPLMTFWVILGYVLLIISAALTLWSMVHYLLAAWPHLSTTPKEK

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 6 GO

Enzyme Commission (EC)

2.7.8.5

Gene Ontology (GO)

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:0008444 Catalysis of the reaction: sn-glycerol 3-phosphate + CDP-diacylglycerol = 3-(3-sn-phosphatidyl)-sn-glycerol 1-phosphate + CMP + H+.
GO:0046474 The chemical reactions and pathways resulting in the formation of glycerophospholipids, any derivative of glycerophosphate that contains at least one O-acyl, O-alkyl, or O-alkenyl group attached to the glycerol residue.
GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it.
GO:0016780 Catalysis of the transfer of a substituted phosphate group, other than diphosphate or nucleotidyl residues, from one compound (donor) to a another (acceptor).
GO:0008654 The chemical reactions and pathways resulting in the formation of a phospholipid, a lipid containing phosphoric acid as a mono- or diester.

Sequence Features

Domain/signature hits from InterPro and related databases.

28 records

Show feature table

Start	End	DB	Term	Name
7	29	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
87	106	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
127	145	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	186	PIRSF	PIRSF000847	Phos_ph_gly_syn
1	186	InterPro	IPR004570	CDP-diacylglycerol--glycerol-3-phosphate 3-phosphatidyltransferase
107	126	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
47	69	ProSitePatterns	PS00379	CDP-alcohol phosphatidyltransferases signature.
47	69	InterPro	IPR000462	CDP-alcohol phosphatidyltransferase
2	175	PANTHER	PTHR14269	CDP-DIACYLGLYCEROL--GLYCEROL-3-PHOSPHATE 3-PHOSPHATIDYLTRANSFERASE-RELATED
62	81	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	6	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
151	176	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
25	29	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
7	24	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
82	86	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
51	61	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
1	166	Pfam	PF01066	CDP-alcohol phosphatidyltransferase
1	166	InterPro	IPR000462	CDP-alcohol phosphatidyltransferase
154	176	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
2	180	Gene3D	G3DSA:1.20.120.1760	-
2	180	InterPro	IPR043130	CDP-alcohol phosphatidyltransferase, transmembrane domain
130	152	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
177	186	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
1	179	FunFam	G3DSA:1.20.120.1760:FF:000001	CDP-diacylglycerol--glycerol-3-phosphate 3-phosphatidyltransferase
30	50	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	179	NCBIfam	TIGR00560	CDP-diacylglycerol--glycerol-3-phosphate 3-phosphatidyltransferase
1	179	InterPro	IPR004570	CDP-diacylglycerol--glycerol-3-phosphate 3-phosphatidyltransferase
146	150	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.

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 + 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 PA2584	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
1				0.761

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.

79 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.

No PDB ligands found through similar proteins.

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
DXH	O14735	9.00	503.5 Da LogP 5.75 TPSA 97.6	2 viol.	✓ Clean	`Cc1ccc(cc1Nc2c3cnn(c3nc(n2)c4cccnc4)C)C(=O)Nc5c…`
CHEMBL593709	Q9Y6K0	7.55	441.5 Da LogP 4.92 TPSA 108.4	✓ Ro5	✓ Clean	`Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3cc(C#N)cc(C(C)(C)O…`
CHEMBL596491	Q9Y6K0	7.51	455.5 Da LogP 5.31 TPSA 108.4	1 viol.	✓ Clean	`CCC(C)(O)c1cc(C#N)cc2nc(-c3ccc(NC(=O)COc4ccccc4…`
CHEMBL595357	Q9Y6K0	7.36	495.4 Da LogP 5.81 TPSA 84.6	1 viol.	✓ Clean	`Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3cc(Br)cc(C(C)(C)O)…`
CHEMBL595352	Q9Y6K0	7.34	427.5 Da LogP 4.75 TPSA 108.4	✓ Ro5	✓ Clean	`Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3cc(C#N)cc(C(C)O)c3…`
CHEMBL596476	Q9Y6K0	7.24	469.5 Da LogP 5.70 TPSA 108.4	1 viol.	✓ Clean	`CCCC(C)(O)c1cc(C#N)cc2nc(-c3ccc(NC(=O)COc4ccccc…`
DWT	O14735	7.24	503.5 Da LogP 5.75 TPSA 97.6	2 viol.	✓ Clean	`Cc1ccc(cc1Nc2c3cn(nc3nc(n2)c4cccnc4)C)C(=O)Nc5c…`
CHEMBL596490	Q9Y6K0	7.23	481.3 Da LogP 5.64 TPSA 84.6	1 viol.	✓ Clean	`Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3cc(Br)cc(C(C)O)c3o…`
CHEMBL596130	Q9Y6K0	7.22	397.4 Da LogP 5.00 TPSA 88.1	1 viol.	✓ Clean	`Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3cc(C#N)cc(C)c3o2)c…`
CHEMBL606349	Q9Y6K0	7.21	401.4 Da LogP 4.83 TPSA 88.1	✓ Ro5	✓ Clean	`Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3cc(C#N)cc(F)c3o2)c…`
CHEMBL594868	Q9Y6K0	7.10	469.5 Da LogP 5.56 TPSA 108.4	1 viol.	✓ Clean	`Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3cc(C#N)cc(C(C)(O)C…`
CHEMBL595359	Q9Y6K0	7.07	425.4 Da LogP 4.90 TPSA 105.2	✓ Ro5	✓ Clean	`CC(=O)c1cc(C#N)cc2nc(-c3ccc(NC(=O)COc4ccccc4C)c…`
CHEMBL593247	Q9Y6K0	7.03	505.4 Da LogP 5.42 TPSA 84.6	2 viol.	✓ Clean	`C#CC(C)(O)c1cc(Br)cc2nc(-c3ccc(NC(=O)COc4ccccc4…`
CHEMBL606696	Q9Y6K0	6.96	509.4 Da LogP 6.20 TPSA 84.6	2 viol.	✓ Clean	`CCC(C)(O)c1cc(Br)cc2nc(-c3ccc(NC(=O)COc4ccccc4C…`
CHEMBL260546	Q9Y6K0	6.89	383.4 Da LogP 4.69 TPSA 88.1	✓ Ro5	✓ Clean	`Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3cc(C#N)ccc3o2)cc1`
CHEMBL592998	Q9Y6K0	6.80	465.5 Da LogP 4.92 TPSA 108.4	✓ Ro5	✓ Clean	`CC#CC(C)(O)c1cc(C#N)cc2nc(-c3ccc(NC(=O)COc4cccc…`
CHEMBL594183	Q9Y6K0	6.70	523.4 Da LogP 6.59 TPSA 84.6	2 viol.	✓ Clean	`CCCC(C)(O)c1cc(Br)cc2nc(-c3ccc(NC(=O)COc4ccccc4…`
CHEMBL593246	Q9Y6K0	6.68	523.4 Da LogP 6.45 TPSA 84.6	2 viol.	✓ Clean	`Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3cc(Br)cc(C(C)(O)C(…`
CHEMBL595358	Q9Y6K0	6.68	519.4 Da LogP 5.81 TPSA 84.6	2 viol.	✓ Clean	`CC#CC(C)(O)c1cc(Br)cc2nc(-c3ccc(NC(=O)COc4ccccc…`
CHEMBL594978	Q9Y6K0	6.57	408.4 Da LogP 4.56 TPSA 111.9	✓ Ro5	✓ Clean	`Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3cc(C#N)cc(C#N)c3o2…`
CHEMBL593007	Q9Y6K0	6.42	479.3 Da LogP 5.79 TPSA 81.4	1 viol.	✓ Clean	`CC(=O)c1cc(Br)cc2nc(-c3ccc(NC(=O)COc4ccccc4C)cc…`
CHEMBL596131	Q9Y6K0	6.39	383.4 Da LogP 4.69 TPSA 88.1	✓ Ro5	✓ Clean	`Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3ccc(C#N)cc3o2)cc1`
CHEMBL593966	Q9Y6K0	6.36	416.5 Da LogP 5.05 TPSA 84.6	1 viol.	✓ Clean	`Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3cccc(C(C)(C)O)c3o2…`
CHEMBL606983	Q9Y6K0	6.29	451.3 Da LogP 5.89 TPSA 64.4	1 viol.	✓ Clean	`Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3cc(Br)cc(C)c3o2)cc1`
CHEMBL407147	Q9Y6K0	6.24	437.8 Da LogP 5.38 TPSA 107.5	1 viol.	✓ Clean	`Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3cc(Cl)cc([N+](=O)[…`
CHEMBL411258	Q9Y6K0	6.08	388.4 Da LogP 4.83 TPSA 73.6	✓ Ro5	✓ Clean	`COc1ccc2oc(-c3ccc(NC(=O)COc4ccccc4C)cc3)nc2c1`
CHEMBL594182	Q9Y6K0	6.04	455.3 Da LogP 5.72 TPSA 64.4	1 viol.	✓ Clean	`Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3cc(Br)cc(F)c3o2)cc1`
CHEMBL261273	Q9Y6K0	6.03	403.4 Da LogP 4.73 TPSA 107.5	✓ Ro5	✓ Clean	`Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3cc([N+](=O)[O-])cc…`
FCN	P0ABF8	—	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
ZINC1216457	0.789	358.4 Da LogP 4.82 TPSA 64.4	✓ Ro5	✓ Clean	`Cc1ccccc1OCC(=O)Nc1ccc2oc(-c3ccccc3)nc2c1`
ZINC1216755	0.786	358.4 Da LogP 4.82 TPSA 64.4	✓ Ro5	✓ Clean	`Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3ccccc3o2)cc1`
ZINC1204012	0.780	376.4 Da LogP 4.96 TPSA 64.4	✓ Ro5	✓ Clean	`Cc1ccccc1OCC(=O)Nc1ccc2oc(-c3ccc(F)cc3)nc2c1`
ZINC2865928	0.778	419.4 Da LogP 4.43 TPSA 116.7	✓ Ro5	✓ Clean	`COc1ccc2oc(-c3ccc(NC(=O)COc4ccccc4[N+](=O)[O-])…`
ZINC843682	0.763	359.4 Da LogP 4.22 TPSA 77.2	✓ Ro5	✓ Clean	`Cc1ccccc1OCC(=O)Nc1ccc2oc(-c3ccncc3)nc2c1`
ZINC2978805	0.729	388.4 Da LogP 4.83 TPSA 73.6	✓ Ro5	✓ Clean	`COc1ccc(OCC(=O)Nc2ccc(-c3nc4cc(C)ccc4o3)cc2)cc1`
ZINC1180159	0.719	404.4 Da LogP 4.53 TPSA 82.8	✓ Ro5	✓ Clean	`COc1ccc(OCC(=O)Nc2ccc3oc(-c4ccc(OC)cc4)nc3c2)cc1`
ZINC1205046	0.712	403.4 Da LogP 4.73 TPSA 107.5	✓ Ro5	✓ Clean	`Cc1ccc(-c2nc3cc(NC(=O)COc4ccccc4[N+](=O)[O-])cc…`
ZINC1170143	0.712	388.4 Da LogP 4.83 TPSA 73.6	✓ Ro5	✓ Clean	`COc1ccc(OCC(=O)Nc2ccc3oc(-c4ccc(C)cc4)nc3c2)cc1`
ZINC861659	0.707	374.4 Da LogP 4.52 TPSA 73.6	✓ Ro5	✓ Clean	`COc1ccc(OCC(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)cc1`
ZINC23411644	0.702	296.3 Da LogP 3.85 TPSA 64.4	✓ Ro5	✓ Clean	`CCC(=O)Nc1ccc(-c2nc3cc(OC)ccc3o2)cc1`
ZINC1413965	0.697	403.4 Da LogP 4.73 TPSA 107.5	✓ Ro5	✓ Clean	`Cc1ccc2oc(-c3ccc(NC(=O)COc4ccc([N+](=O)[O-])cc4…`
ZINC802307	0.695	374.4 Da LogP 4.52 TPSA 73.6	✓ Ro5	✓ Clean	`COc1ccccc1OCC(=O)Nc1ccc(-c2nc3ccccc3o2)cc1`
ZINC1062327	0.689	374.4 Da LogP 4.52 TPSA 73.6	✓ Ro5	✓ Clean	`COc1cccc(OCC(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)c1`
ZINC8586655	0.689	392.4 Da LogP 4.66 TPSA 73.6	✓ Ro5	✓ Clean	`COc1ccc(-c2nc3cc(NC(=O)COc4ccc(F)cc4)ccc3o2)cc1`
ZINC1065446	0.688	433.5 Da LogP 4.40 TPSA 85.6	✓ Ro5	✓ Clean	`COc1ccc2oc(-c3ccc(NC(=S)NC(=O)COc4ccccc4)cc3)nc…`
ZINC843681	0.688	359.4 Da LogP 4.22 TPSA 77.2	✓ Ro5	✓ Clean	`Cc1ccccc1OCC(=O)Nc1ccc2oc(-c3cccnc3)nc2c1`
ZINC4671634	0.683	388.4 Da LogP 4.83 TPSA 73.6	✓ Ro5	✓ Clean	`COc1ccc(-c2nc3cc(NC(=O)COc4cccc(C)c4)ccc3o2)cc1`
ZINC1004634	0.681	417.4 Da LogP 4.98 TPSA 107.5	✓ Ro5	✓ Clean	`CCc1ccc2oc(-c3ccc(NC(=O)COc4ccccc4[N+](=O)[O-])…`
ZINC38416	0.679	271.3 Da LogP 3.02 TPSA 47.6	✓ Ro5	✓ Clean	`COc1ccc(NC(=O)COc2ccccc2C)cc1`
ZINC6777913	0.678	310.4 Da LogP 4.24 TPSA 64.4	✓ Ro5	✓ Clean	`CCCC(=O)Nc1ccc(-c2nc3cc(OC)ccc3o2)cc1`
ZINC1185951	0.677	388.4 Da LogP 4.83 TPSA 73.6	✓ Ro5	✓ Clean	`COc1ccc(OCC(=O)Nc2ccc3oc(-c4ccccc4C)nc3c2)cc1`
ZINC1212162	0.672	358.4 Da LogP 4.82 TPSA 64.4	✓ Ro5	✓ Clean	`Cc1ccc2oc(-c3ccc(NC(=O)COc4ccccc4)cc3)nc2c1`
ZINC4776792	0.672	374.4 Da LogP 4.76 TPSA 73.6	✓ Ro5	✓ Clean	`COc1ccc2oc(-c3ccc(NC(=O)c4ccccc4OC)cc3)nc2c1`
ZINC10421559	0.667	369.4 Da LogP 4.38 TPSA 88.1	✓ Ro5	✓ Clean	`N#Cc1ccc(OCC(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)cc1`
ZINC6023140	0.667	324.4 Da LogP 4.49 TPSA 64.4	✓ Ro5	✓ Clean	`COc1ccc2oc(-c3ccc(NC(=O)CC(C)C)cc3)nc2c1`
ZINC989813	0.667	389.4 Da LogP 4.42 TPSA 107.5	✓ Ro5	✓ Clean	`O=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccc2oc(-c3ccccc…`
ZINC1207315	0.662	389.4 Da LogP 4.42 TPSA 107.5	✓ Ro5	✓ Clean	`O=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccc(-c2nc3ccccc…`
ZINC1216761	0.661	358.4 Da LogP 4.82 TPSA 64.4	✓ Ro5	✓ Clean	`Cc1ccccc1OCC(=O)Nc1cccc(-c2nc3ccccc3o2)c1`
ZINC843680	0.661	359.4 Da LogP 4.22 TPSA 77.2	✓ Ro5	✓ Clean	`Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3ncccc3o2)cc1`
ZINC7036599	0.661	296.3 Da LogP 3.46 TPSA 64.4	✓ Ro5	✓ Clean	`Cc1nc2cc(NC(=O)COc3ccccc3C)ccc2o1`
ZINC4776790	0.661	282.3 Da LogP 3.46 TPSA 64.4	✓ Ro5	✓ Clean	`COc1ccc2oc(-c3ccc(NC(C)=O)cc3)nc2c1`
ZINC1207322	0.657	417.4 Da LogP 4.98 TPSA 107.5	✓ Ro5	✓ Clean	`CCc1ccc(-c2nc3cc(NC(=O)COc4ccccc4[N+](=O)[O-])c…`
ZINC9226376	0.657	433.4 Da LogP 4.74 TPSA 116.7	✓ Ro5	✓ Clean	`COc1ccc2oc(-c3ccc(C)c(NC(=O)COc4ccccc4[N+](=O)[…`
ZINC1185777	0.657	419.4 Da LogP 4.43 TPSA 116.7	✓ Ro5	✓ Clean	`COc1ccc(-c2nc3cc(NC(=O)COc4ccc([N+](=O)[O-])cc4…`
ZINC10421562	0.656	369.4 Da LogP 4.38 TPSA 88.1	✓ Ro5	✓ Clean	`N#Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3ccccc3o2)cc1`
ZINC1219028	0.656	376.4 Da LogP 4.96 TPSA 64.4	✓ Ro5	✓ Clean	`Cc1ccccc1OCC(=O)Nc1ccc2oc(-c3ccccc3F)nc2c1`
ZINC4776870	0.656	388.4 Da LogP 4.83 TPSA 73.6	✓ Ro5	✓ Clean	`COc1ccc(-c2nc3ccccc3o2)cc1NC(=O)COc1ccccc1C`
ZINC1212636	0.656	358.4 Da LogP 4.82 TPSA 64.4	✓ Ro5	✓ Clean	`Cc1ccc(-c2nc3cc(NC(=O)COc4ccccc4)ccc3o2)cc1`
ZINC23410378	0.656	324.4 Da LogP 4.63 TPSA 64.4	✓ Ro5	✓ Clean	`CCCCC(=O)Nc1ccc(-c2nc3cc(OC)ccc3o2)cc1`
ZINC920158	0.656	375.4 Da LogP 3.92 TPSA 86.5	✓ Ro5	✓ Clean	`COc1ccc(OCC(=O)Nc2ccc3oc(-c4ccncc4)nc3c2)cc1`
ZINC4256515	0.655	286.3 Da LogP 2.92 TPSA 81.5	✓ Ro5	✓ Clean	`Cc1ccccc1OCC(=O)Nc1ccc([N+](=O)[O-])cc1`
ZINC1413968	0.652	417.4 Da LogP 4.98 TPSA 107.5	✓ Ro5	✓ Clean	`CCc1ccc2oc(-c3ccc(NC(=O)COc4ccc([N+](=O)[O-])cc…`
ZINC20103032	0.652	419.4 Da LogP 4.43 TPSA 116.7	✓ Ro5	✓ Clean	`COc1ccc2oc(-c3cccc(NC(=O)COc4ccccc4[N+](=O)[O-]…`
ZINC1652247472	0.651	376.4 Da LogP 4.96 TPSA 64.4	✓ Ro5	✓ Clean	`Cc1ccc2oc(-c3ccc(NC(=O)COc4ccc(F)cc4)cc3)nc2c1`
ZINC12843638	0.650	344.4 Da LogP 4.76 TPSA 64.4	✓ Ro5	✓ Clean	`COc1ccc2oc(-c3ccc(NC(=O)c4ccccc4)cc3)nc2c1`
ZINC846097	0.650	358.4 Da LogP 4.82 TPSA 64.4	✓ Ro5	✓ Clean	`Cc1ccc(OCC(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)cc1`
ZINC1156674	0.647	407.4 Da LogP 4.56 TPSA 107.5	✓ Ro5	✓ Clean	`O=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccc2oc(-c3ccc(F…`
ZINC1186708	0.645	388.4 Da LogP 4.83 TPSA 73.6	✓ Ro5	✓ Clean	`COc1ccc(OCC(=O)Nc2ccc(-c3nc4ccc(C)cc4o3)cc2)cc1`
ZINC4551110	0.644	385.4 Da LogP 4.73 TPSA 77.2	✓ Ro5	✓ Clean	`Cc1ccccc1OCC(=O)Nc1ccc(-c2nnc(-c3ccccc3)o2)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.