Protein profile

KP13_01723

Lysophospholipase L2

Genome: KpKP13

Gene: AHE46973.1 pldB Structure source: AlphaFold + ColabFold UniProt A0A0H3GGK6

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Amino acids 330

Annotations 4

Features 8

PDB binders 7

Druggability 0.989

Overview

Basic information about this protein and its source genome.

Accession: KP13_01723
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE46973.1 pldB
Status: annotated
Amino acids: 330
Structure source: AlphaFold + ColabFold

3.1.1.5

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:0004622 Catalysis of the reaction: a 1-acyl-sn-glycero-3-phosphocholine + H2O = a fatty acid + H+ + sn-glycerol 3-phosphocholine. GO:0006629 The chemical reactions and pathways involving lipids, compounds soluble in an organic solvent but not, or sparingly, in an aqueous solvent. Includes fatty acids; neutral fats, other fatty-acid esters, and soaps; long-chain (fatty) alcohols and waxes; sphingoids and other long-chain bases; glycolipids, phospholipids and sphingolipids; and carotenes, polyprenols, sterols, terpenes and other isoprenoids.

Target profile

Computed evidence for target prioritization.

Human off-target: No hit
Human identity (%): 0.0
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 0.0
Localization: CytoplasmicMembrane
ColabFold pLDDT: 96.15

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 0.989

Structure A0A0H3GGK6

Pocket Pocket 12

P2Rank 0.889

Structure A0A0H3GGK6

Pocket Pocket 1

ColabFold model

FPocket 0.652 · Pocket 9

P2Rank 0.753 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 101 / 4744 genomes with a hit

Normalized 0.021

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 3 GO

Enzyme Commission (EC)

3.1.1.5

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:0004622 Catalysis of the reaction: a 1-acyl-sn-glycero-3-phosphocholine + H2O = a fatty acid + H+ + sn-glycerol 3-phosphocholine.
GO:0006629 The chemical reactions and pathways involving lipids, compounds soluble in an organic solvent but not, or sparingly, in an aqueous solvent. Includes fatty acids; neutral fats, other fatty-acid esters, and soaps; long-chain (fatty) alcohols and waxes; sphingoids and other long-chain bases; glycolipids, phospholipids and sphingolipids; and carotenes, polyprenols, sterols, terpenes and other isoprenoids.

Sequence Features

Domain/signature hits from InterPro and related databases.

8 records

Show feature table

Start	End	DB	Term	Name
25	330	Gene3D	G3DSA:3.40.50.1820	alpha/beta hydrolase
25	330	InterPro	IPR029058	Alpha/Beta hydrolase fold
17	329	SUPERFAMILY	SSF53474	alpha/beta-Hydrolases
17	329	InterPro	IPR029058	Alpha/Beta hydrolase fold
52	312	Pfam	PF12146	Serine aminopeptidase, S33
52	312	InterPro	IPR022742	Serine aminopeptidase, S33
55	328	PANTHER	PTHR11614	PHOSPHOLIPASE-RELATED
24	330	FunFam	G3DSA:3.40.50.1820:FF:000020	Lysophospholipase L2

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_A0A0H3GGK6	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_01723	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
12				0.989

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	21.28	0.868
2	4.16	0.168
3	2.28	0.057
4	1.26	0.013

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
9				0.652

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	13.5	0.688
2	9.01	0.483
3	4.12	0.167
4	2.85	0.089

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.

157 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
9JX	5ZUN	Q99685	467.0 Da LogP 4.03 TPSA 56.8	✓ Ro5	✓ Clean	`c1ccc(c(c1)c2cccc(c2)N3C[C@@H](CC3=O)N4CCN(CC4)…`
C0S	6AX1	Q99685	395.3 Da LogP 3.77 TPSA 68.5	✓ Ro5	✓ Clean	`c1ccc(cc1)c2nc(on2)C3CN(C3)C(=O)OC(C(F)(F)F)C(F…`
E3A	6BQ0	Q99685	384.4 Da LogP 1.86 TPSA 84.7	✓ Ro5	✓ Clean	`c1cc(ccc1n2ccc(n2)C3[C@H]4[C@@H]3CN(C4)C(=O)ON5…`
F4P	3JWE	Q99685	383.4 Da LogP 2.93 TPSA 54.3	✓ Ro5	✓ Clean	`c1cc(ccc1C(c2ccc(cc2)F)N3CCN(CC3)C(=O)n4cncn4)F`
XOV	7L4W	Q99685	396.8 Da LogP 2.99 TPSA 67.9	✓ Ro5	✓ Clean	`c1cc(c(cc1F)Cl)OCC2CCN(CC2)C(=O)C3CC4(C3)COC(=O…`
XP7	7L4U	Q99685	382.9 Da LogP 3.16 TPSA 58.6	✓ Ro5	✓ Clean	`c1cc(c(cc1F)Cl)OCC2CCN(CC2)C(=O)CC[C@@H]3CCC(=O…`
XPD	7L4T	Q99685	418.9 Da LogP 3.74 TPSA 67.9	✓ Ro5	✓ Clean	`c1cc2c(cc1C(=O)N3CCC(CC3)COc4ccc(cc4Cl)F)NC(=O)…`

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
CHEMBL5785193	Q99685	10.85	410.6 Da LogP 4.36 TPSA 58.6	✓ Ro5	✓ Clean	`CC(C)(C)c1cccc(C2CC3(CCN(C(=O)[C@H]4C[C@]5(COC(…`
CHEMBL5283351	Q99685	10.72	382.5 Da LogP 3.36 TPSA 58.6	✓ Ro5	✓ Clean	`CC(C)(C)c1ccc(C23CCN(C(=O)[C@H]4C[C@]5(COC(=O)N…`
CHEMBL5569248	Q99685	10.68	513.5 Da LogP 4.10 TPSA 89.8	1 viol.	✓ Clean	`O=C1[C@H](c2ccc(F)cc2)[C@@H](c2ccc3c(c2)OCO3)N1…`
CHEMBL5074982	Q99685	10.62	380.5 Da LogP 3.12 TPSA 58.6	✓ Ro5	✓ Clean	`CC1(c2cccc(C34CCN(C(=O)[C@H]5C[C@]6(COC(=O)N6)C…`
CHEMBL5832941	Q99685	10.57	424.6 Da LogP 4.67 TPSA 58.6	✓ Ro5	✓ Clean	`Cc1ccc(C(C)(C)C)cc1C1CC2(CCN(C(=O)[C@H]3C[C@]4(…`
CHEMBL4749516	Q99685	10.52	475.5 Da LogP 3.36 TPSA 71.1	✓ Ro5	✓ Clean	`O=C1CO[C@H]2CCN(C(=O)N3CC(c4ccc(-c5ccccc5OC(F)(…`
CHEMBL5618354	Q99685	10.52	475.5 Da LogP 3.61 TPSA 82.9	✓ Ro5	✓ Clean	`O=C(N1CC2(CC(Cc3cn[nH]c3C(F)(F)F)C2)C1)N1CC2(CC…`
CHEMBL5282368	Q99685	10.47	380.5 Da LogP 3.12 TPSA 58.6	✓ Ro5	✓ Clean	`CC1(c2ccc(C34CCN(C(=O)[C@H]5C[C@]6(COC(=O)N6)C5…`
CHEMBL5892322	Q99685	10.41	436.5 Da LogP 4.47 TPSA 58.6	✓ Ro5	✓ Clean	`O=C1N[C@]2(CO1)C[C@H](C(=O)N1CCC3(CCC(c4ccc(C(F…`
CHEMBL4759880	Q99685	10.40	460.4 Da LogP 3.77 TPSA 61.9	✓ Ro5	✓ Clean	`O=C1CO[C@H]2CCN(C(=O)N3CC(c4ccc(-c5ccc(Cl)cc5Cl…`
CHEMBL4785835	Q99685	10.40	459.5 Da LogP 3.48 TPSA 61.9	✓ Ro5	✓ Clean	`O=C1CO[C@H]2CCN(C(=O)N3CC(c4ccc(-c5ccccc5C(F)(F…`
CHEMBL5080928	Q99685	10.40	356.5 Da LogP 3.40 TPSA 58.6	✓ Ro5	✓ Clean	`CC(C)c1ccc([C@H]2C[C@@H](N(C)C(=O)[C@H]3C[C@]4(…`
CHEMBL5618586	Q99685	10.40	515.6 Da LogP 4.18 TPSA 82.9	1 viol.	✓ Clean	`O=C(N1CC2(CC(Cc3cc(C4(C(F)(F)F)CC4)[nH]n3)C2)C1…`
CHEMBL5996643	Q99685	10.39	396.5 Da LogP 4.18 TPSA 58.6	✓ Ro5	✓ Clean	`CC(C)c1cccc(C2CC3(CCN(C(=O)[C@H]4C[C@]5(COC(=O)…`
CHEMBL5793684	Q99685	10.32	382.5 Da LogP 3.68 TPSA 58.6	✓ Ro5	✓ Clean	`Cc1ccc(C2CC3(CCN(C(=O)[C@H]4C[C@]5(COC(=O)N5)C4…`
CHEMBL5575673	Q99685	10.30	513.5 Da LogP 4.10 TPSA 89.8	1 viol.	✓ Clean	`O=C1[C@H](c2cccc(F)c2)[C@@H](c2ccc3c(c2)OCO3)N1…`
CHEMBL5618723	Q99685	10.22	557.5 Da LogP 4.64 TPSA 72.1	1 viol.	✓ Clean	`O=C(N1CC2(CC(Cc3cc(C(F)(F)F)nn3CC(F)(F)F)C2)C1)…`
CHEMBL5620200	Q99685	10.22	539.6 Da LogP 2.81 TPSA 106.2	1 viol.	✓ Clean	`O=C(N1CC2(CC(Cn3cc(S(=O)(=O)C(F)(F)F)cn3)C2)C1)…`
CHEMBL5620312	Q99685	10.22	475.5 Da LogP 3.61 TPSA 82.9	✓ Ro5	✓ Clean	`O=C(N1CC2(CC(Cc3n[nH]cc3C(F)(F)F)C2)C1)N1CC2(CC…`
CHEMBL4745872	Q99685	10.15	385.5 Da LogP 2.38 TPSA 61.9	✓ Ro5	✓ Clean	`CC(C)(C)Cc1ccc(C2CN(C(=O)N3CC[C@@H]4OCC(=O)N[C@…`
CHEMBL5280083	Q99685	10.12	374.9 Da LogP 3.03 TPSA 58.6	✓ Ro5	✓ Clean	`Cc1ccc(C23CCN(C(=O)[C@H]4C[C@]5(COC(=O)N5)C4)CC…`
CHEMBL5619084	Q99685	10.10	447.6 Da LogP 3.47 TPSA 82.9	✓ Ro5	✓ Clean	`O=C(N1CC2(CC(Cc3cc(C4CC4)n[nH]3)C2)C1)N1CC2(CC(…`
CHEMBL5941658	Q99685	10.09	408.6 Da LogP 4.53 TPSA 49.4	✓ Ro5	✓ Clean	`CC(C)(C)c1cccc(C2CC3(CCN(C(=O)[C@H]4C[C@]5(CCC(…`
CHEMBL3787346	Q99685	10.07	463.5 Da LogP 2.95 TPSA 89.8	✓ Ro5	✓ Clean	`O=C1[C@@H](c2ccc(F)cc2)[C@H](c2ccc3c(c2)OCO3)N1…`
CHEMBL5901923	Q99685	10.07	396.5 Da LogP 3.97 TPSA 58.6	✓ Ro5	✓ Clean	`CC(C)(C)c1cccc(C2CCC3(C2)CN(C(=O)[C@H]2C[C@]4(C…`
CHEMBL5747079	Q99685	10.06	394.5 Da LogP 3.94 TPSA 58.6	✓ Ro5	✓ Clean	`O=C1N[C@]2(CO1)C[C@H](C(=O)N1CCC3(CC1)CC(c1cccc…`
CHEMBL6030416	Q99685	10.03	438.4 Da LogP 3.96 TPSA 67.9	✓ Ro5	✓ Clean	`O=C1N[C@]2(CO1)C[C@H](C(=O)N1CCC3(CC1)CC(c1cccc…`
CHEMBL5751521	Q99685	10.02	411.5 Da LogP 3.75 TPSA 71.5	✓ Ro5	✓ Clean	`CC(C)(C)c1cccc(C2CC3(CCN(C(=O)[C@H]4C[C@]5(COC(…`
CHEMBL5783701	Q99685	10.01	382.5 Da LogP 3.58 TPSA 58.6	✓ Ro5	✓ Clean	`CC(C)(C)c1cccc(C2CC3(C2)CN(C(=O)[C@H]2C[C@]4(CO…`
CHEMBL4749293	Q99685	10.00	450.9 Da LogP 2.99 TPSA 85.7	✓ Ro5	✓ Clean	`N#Cc1cccc(Cl)c1-c1ccc(C2CN(C(=O)N3CC[C@@H]4OCC(…`
CHEMBL4756662	Q99685	10.00	447.6 Da LogP 3.55 TPSA 61.9	✓ Ro5	✓ Clean	`Cc1ccc([C@@H](c2ccccc2)C2CCN(C(=O)N3CC[C@@H]4OC…`
CHEMBL5977282	Q99685	10.00	424.6 Da LogP 4.75 TPSA 58.6	✓ Ro5	✓ Clean	`CC(C)(C)c1cccc(C2CCC3(CCN(C(=O)[C@H]4C[C@]5(COC…`
CHEMBL5992406	Q99685	10.00	408.4 Da LogP 3.69 TPSA 58.6	✓ Ro5	✓ Clean	`O=C1N[C@]2(CO1)C[C@H](C(=O)N1CC3(CC[C@H](c4ccc(…`
CHEMBL6025412	Q99685	10.00	382.5 Da LogP 3.79 TPSA 58.6	✓ Ro5	✓ Clean	`CC(C)c1ccc(C2CCC3(C2)CN(C(=O)[C@H]2C[C@]4(COC(=…`
CHEMBL5766234	Q99685	9.96	382.5 Da LogP 3.68 TPSA 58.6	✓ Ro5	✓ Clean	`Cc1cccc(C2CC3(CCN(C(=O)[C@H]4C[C@]5(COC(=O)N5)C…`
CHEMBL5809976	Q99685	9.96	396.5 Da LogP 3.97 TPSA 58.6	✓ Ro5	✓ Clean	`CC(C)(C)c1ccc(C2CCC3(C2)CN(C(=O)[C@H]2C[C@]4(CO…`
CHEMBL6043445	Q99685	9.96	424.6 Da LogP 4.75 TPSA 58.6	✓ Ro5	✓ Clean	`CC(C)(C)c1ccc(C2CCC3(CCN(C(=O)[C@H]4C[C@]5(COC(…`
CHEMBL5989783	Q99685	9.85	469.4 Da LogP 4.58 TPSA 55.4	✓ Ro5	✓ Clean	`Cn1nc2c(c1-c1cc(F)c(F)c(F)c1)C[C@@H]1CCC[C@H]2N…`
CHEMBL6017690	Q99685	9.77	382.5 Da LogP 3.79 TPSA 58.6	✓ Ro5	✓ Clean	`CC(C)c1cccc(C2CCC3(C2)CN(C(=O)[C@H]2C[C@]4(COC(…`
CHEMBL4059676	Q99685	9.74	393.3 Da LogP 3.90 TPSA 47.4	✓ Ro5	✓ Clean	`O=C(OC(C(F)(F)F)C(F)(F)F)N1CC(c2ccn(-c3ccccc3)n…`
CHEMBL4097203	Q99685	9.74	429.3 Da LogP 4.18 TPSA 47.4	✓ Ro5	✓ Clean	`O=C(OC(C(F)(F)F)C(F)(F)F)N1CC(c2ccn(-c3ccc(F)c(…`
CHEMBL5938868	Q99685	9.74	523.4 Da LogP 5.97 TPSA 51.0	2 viol.	✓ Clean	`Cn1nc2c(c1-c1cc(F)cc(F)c1)C[C@@H]1CCC[C@H]2N1C(…`
CHEMBL6067709	Q99685	9.74	401.5 Da LogP 3.08 TPSA 71.3	✓ Ro5	✓ Clean	`O=C1[C@H](c2ccccc2)[C@@H](c2ccccc2)N1C1CCN(C(=O…`
CHEMBL3785379	Q99685	9.70	463.5 Da LogP 2.95 TPSA 89.8	✓ Ro5	✓ Clean	`O=C1[C@H](c2ccc(F)cc2)[C@@H](c2ccc3c(c2)OCO3)N1…`
CHEMBL5089721	Q99685	9.70	370.5 Da LogP 3.58 TPSA 58.6	✓ Ro5	✓ Clean	`CN(C(=O)[C@H]1C[C@]2(COC(=O)N2)C1)[C@H]1C[C@@H]…`
CHEMBL5766195	Q99685	9.70	437.3 Da LogP 4.85 TPSA 32.8	✓ Ro5	✓ Clean	`COc1cccc(C(=O)N2CCN3C[C@@H](c4ccc(F)c(Cl)c4)CC[…`
CHEMBL5268216	Q99685	9.68	368.5 Da LogP 3.19 TPSA 58.6	✓ Ro5	✓ Clean	`CC(C)c1ccc(C23CCN(C(=O)[C@H]4C[C@]5(COC(=O)N5)C…`
CHEMBL6029674	Q99685	9.68	380.5 Da LogP 3.55 TPSA 58.6	✓ Ro5	✓ Clean	`O=C1N[C@]2(CO1)C[C@H](C(=O)N1CC3(CC(c4cccc(C5CC…`
CHEMBL5806570	Q99685	9.64	450.5 Da LogP 4.86 TPSA 58.6	✓ Ro5	✓ Clean	`CC1OC(=O)N[C@]12C[C@@H](C(=O)N1CCC3(CCC(c4ccc(C…`
CHEMBL5890841	Q99685	9.62	506.5 Da LogP 5.55 TPSA 60.2	2 viol.	✓ Clean	`Cn1nc2c(c1-c1cc(F)cc(F)c1)C[C@@H]1CCC[C@H]2N1C(…`
CHEMBL5087880	Q99685	9.60	368.5 Da LogP 3.47 TPSA 58.6	✓ Ro5	✓ Clean	`Cc1cc([C@H]2C[C@@H](N(C)C(=O)[C@H]3C[C@]4(COC(=…`
CHEMBL5092936	Q99685	9.60	368.5 Da LogP 3.33 TPSA 58.6	✓ Ro5	✓ Clean	`CN(C(=O)[C@H]1C[C@]2(COC(=O)N2)C1)[C@H]1C[C@@H]…`
CHEMBL5562095	Q99685	9.60	531.5 Da LogP 5.45 TPSA 63.7	2 viol.	✓ Clean	`CCC(F)(F)C(=O)C[S@@+]([O-])c1ccc(C(=O)N2CCN(c3c…`
CHEMBL5856728	Q99685	9.60	408.4 Da LogP 3.69 TPSA 58.6	✓ Ro5	✓ Clean	`O=C1N[C@]2(CO1)C[C@H](C(=O)N1CC3(CC[C@@H](c4ccc…`
CHEMBL5852867	Q99685	9.59	465.5 Da LogP 4.68 TPSA 56.0	✓ Ro5	✓ Clean	`Cn1nc2c(c1-c1cc(F)c(F)c(F)c1)C[C@@H]1CCC[C@H]2N…`
CHEMBL5948496	Q99685	9.59	410.5 Da LogP 4.87 TPSA 43.1	✓ Ro5	✓ Clean	`Cn1nc2c(c1-c1ccccc1)CC1CCCC2N1C(=O)c1cccc2c1ccn…`
CHEMBL5982150	Q99685	9.59	437.0 Da LogP 6.28 TPSA 34.5	1 viol.	✓ Clean	`COc1cccc(C(=O)N(C)C2CCCCCc3c2cn(C)c3-c2ccccc2)c…`
CHEMBL6040834	Q99685	9.59	490.4 Da LogP 3.17 TPSA 76.2	✓ Ro5	✓ Clean	`O=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CC1)CN(S(=O)(=O…`
CHEMBL5748180	Q99685	9.55	368.5 Da LogP 3.40 TPSA 58.6	✓ Ro5	✓ Clean	`CC(C)c1cccc(C2CC3(C2)CN(C(=O)[C@H]2C[C@]4(COC(=…`
CHEMBL5924021	Q99685	9.55	396.5 Da LogP 3.97 TPSA 58.6	✓ Ro5	✓ Clean	`CC(C)(C)c1cccc(C2CC3(CCN(C(=O)[C@H]4C[C@]5(COC(…`
CHEMBL5819297	Q99685	9.54	411.5 Da LogP 4.27 TPSA 56.0	✓ Ro5	✓ Clean	`Cn1nc2c(c1-c1ccccc1)CC1CCCC2N1C(=O)c1ccnc2c1ccn…`
CHEMBL5959609	Q99685	9.54	462.5 Da LogP 5.34 TPSA 51.0	1 viol.	✓ Clean	`Cn1nc2c(c1-c1cc(F)c(F)c(F)c1)C[C@@H]1CCC[C@H]2N…`
CHEMBL4077745	Q99685	9.52	469.4 Da LogP 5.57 TPSA 47.4	1 viol.	✓ Clean	`O=C(OC(C(F)(F)F)C(F)(F)F)N1CC(c2cc(-c3ccccc3)n(…`
CHEMBL5998656	Q99685	9.52	366.5 Da LogP 3.16 TPSA 58.6	✓ Ro5	✓ Clean	`O=C1N[C@]2(CO1)C[C@H](C(=O)N1CC3(CC(c4cccc(C5CC…`
CHEMBL6059594	Q99685	9.51	470.4 Da LogP 5.30 TPSA 56.0	1 viol.	✓ Clean	`Cn1nc2c(c1-c1cc(Cl)cc(Cl)c1)C[C@@H]1CCC[C@H]2N1…`
CHEMBL5903041	Q99685	9.49	408.4 Da LogP 3.69 TPSA 58.6	✓ Ro5	✓ Clean	`O=C1N[C@]2(CO1)C[C@H](C(=O)N1CC3(CCC(c4ccc(C(F)…`
CHEMBL5090735	Q99685	9.46	366.5 Da LogP 2.86 TPSA 58.6	✓ Ro5	✓ Clean	`Cc1cc(C2CC2)ccc1C12CC1CN(C(=O)[C@H]1C[C@]3(COC(…`
CHEMBL6061710	Q99685	9.46	412.5 Da LogP 3.15 TPSA 84.4	✓ Ro5	✓ Clean	`CC(C)(C)c1nccc(C2CC3(CCN(C(=O)[C@H]4C[C@]5(COC(…`
CHEMBL3087181	Q99685	9.44	434.5 Da LogP 3.25 TPSA 87.9	✓ Ro5	✓ Clean	`O=C(N1CCC(C(c2ccc3c(c2)OCO3)c2ccc3c(c2)OCO3)CC1…`
CHEMBL5073483	Q99685	9.41	388.5 Da LogP 3.72 TPSA 58.6	✓ Ro5	✓ Clean	`CN(C(=O)[C@H]1C[C@]2(COC(=O)N2)C1)[C@H]1C[C@@H]…`
CHEMBL4875383	Q99685	9.40	471.9 Da LogP 3.04 TPSA 80.3	✓ Ro5	✓ Clean	`O=C1CO[C@H]2CCN(C(=O)N3CC(OCc4ccc(Cl)cc4Oc4cccc…`
CHEMBL6034498	Q99685	9.40	440.6 Da LogP 4.37 TPSA 67.9	✓ Ro5	✓ Clean	`COc1ccc(C(C)(C)C)cc1C1CC2(CCN(C(=O)[C@H]3C[C@]4…`
CHEMBL4078217	Q99685	9.39	407.3 Da LogP 3.96 TPSA 47.4	✓ Ro5	✓ Clean	`O=C(OC(C(F)(F)F)C(F)(F)F)N1CC(c2ccn(Cc3ccccc3)n…`
CHEMBL5807603	Q99685	9.37	432.9 Da LogP 5.17 TPSA 64.2	1 viol.	✓ Clean	`Cn1nc2c(c1-c1cccc(Cl)c1)C[C@@H]1CCC[C@H]2N1C(=O…`
CHEMBL5971486	Q99685	9.37	462.5 Da LogP 5.34 TPSA 51.0	1 viol.	✓ Clean	`Cn1nc2c(c1-c1cc(F)c(F)c(F)c1)C[C@@H]1CCC[C@H]2N…`
CHEMBL5974214	Q99685	9.37	463.5 Da LogP 4.74 TPSA 63.9	✓ Ro5	✓ Clean	`Cn1nc2c(c1-c1cc(F)c(F)c(F)c1)C[C@@H]1CCC[C@H]2N…`
CHEMBL5897972	Q99685	9.34	476.5 Da LogP 5.65 TPSA 51.0	1 viol.	✓ Clean	`Cc1ccnc2ccc(C(=O)N3[C@H]4CCC[C@@H]3c3nn(C)c(-c5…`
CHEMBL5953601	Q99685	9.33	504.4 Da LogP 3.56 TPSA 76.2	1 viol.	✓ Clean	`CN([C@H]1COC2(CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2…`
CHEMBL5759972	Q99685	9.31	454.6 Da LogP 4.76 TPSA 67.9	✓ Ro5	✓ Clean	`CCOc1ccc(C(C)(C)C)cc1C1CC2(CCN(C(=O)[C@H]3C[C@]…`
CHEMBL5869514	Q99685	9.31	477.4 Da LogP 6.23 TPSA 51.0	1 viol.	✓ Clean	`Cn1nc2c(c1-c1cc(Cl)cc(Cl)c1)C[C@@H]1CCC[C@H]2N1…`
CHEMBL5423658	Q99685	9.30	533.0 Da LogP 4.43 TPSA 76.5	1 viol.	✓ Clean	`CC1c2nn(C)c(-c3cc(F)cc(F)c3)c2CCN1C(=O)c1cc(F)c…`
CHEMBL5563952	Q99685	9.30	531.5 Da LogP 5.45 TPSA 63.7	2 viol.	✓ Clean	`CCC(F)(F)C(=O)C[S+]([O-])c1ccc(C(=O)N2CCN(c3ccc…`
CHEMBL5567001	Q99685	9.30	473.6 Da LogP 2.92 TPSA 116.1	✓ Ro5	✓ Clean	`CCOC(=O)C[S+]([O-])c1ccc(C(=O)N2CCN(c3cccc(C)c3…`
CHEMBL5075857	Q99685	9.28	368.5 Da LogP 3.47 TPSA 58.6	✓ Ro5	✓ Clean	`Cc1cc(C2CC2)cc([C@H]2C[C@@H](N(C)C(=O)[C@H]3C[C…`
CHEMBL5910702	Q99685	9.28	449.5 Da LogP 4.38 TPSA 90.2	✓ Ro5	✓ Clean	`Cn1nc2c(c1-c1cc(F)cc(F)c1)C[C@@H]1CCC[C@H]2N1C(…`
CHEMBL5929810	Q99685	9.28	474.5 Da LogP 5.21 TPSA 60.2	1 viol.	✓ Clean	`COc1cccc2ncc(C(=O)N3[C@H]4CCC[C@@H]3c3nn(C)c(-c…`
CHEMBL2159781	Q99685	9.27	397.5 Da LogP 3.81 TPSA 54.3	✓ Ro5	✓ Clean	`O=C(N1CCN(C(c2ccccc2)c2ccccc2)CC1)n1nnc2ccccc21`
CHEMBL5861814	Q99685	9.27	411.5 Da LogP 3.75 TPSA 71.5	✓ Ro5	✓ Clean	`CC(C)(C)c1cc(C2CC3(CCN(C(=O)[C@H]4C[C@]5(COC(=O…`
CHEMBL5867880	Q99685	9.27	443.0 Da LogP 5.58 TPSA 51.0	1 viol.	✓ Clean	`Cn1nc2c(c1-c1cccc(Cl)c1)CC1CCCC2N1C(=O)c1ccc2nc…`
CHEMBL3356971	Q99685	9.26	363.4 Da LogP 2.86 TPSA 63.5	✓ Ro5	✓ Clean	`O=C(N1CCN(Cc2cccc(Oc3ccccc3)c2)CC1)n1cncn1`
CHEMBL4216513	Q99685	9.25	432.4 Da LogP 3.30 TPSA 87.9	✓ Ro5	✓ Clean	`O=C(N1CCC(=C(c2ccc3c(c2)OCO3)c2ccc3c(c2)OCO3)CC…`
CHEMBL6046506	Q99685	9.25	444.5 Da LogP 5.21 TPSA 51.0	1 viol.	✓ Clean	`Cn1nc2c(c1-c1cc(F)cc(F)c1)C[C@@H]1CCC[C@H]2N1C(…`
CHEMBL5781750	Q99685	9.23	518.5 Da LogP 3.70 TPSA 76.2	1 viol.	✓ Clean	`CN(C1COC2(CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)C1)…`
CHEMBL6036379	Q99685	9.22	422.4 Da LogP 3.87 TPSA 58.6	✓ Ro5	✓ Clean	`CN(C(=O)[C@H]1C[C@]2(COC(=O)N2)C1)[C@H]1C[C@@H]…`
CHEMBL5813078	Q99685	9.21	366.5 Da LogP 2.77 TPSA 58.6	✓ Ro5	✓ Clean	`O=C1N[C@]2(CO1)C[C@H](C(=O)N1CC3(CC(c4ccc5c(c4)…`
CHEMBL4204645	Q99685	9.19	467.0 Da LogP 4.03 TPSA 56.8	✓ Ro5	✓ Clean	`O=C(c1nccs1)N1CCN(C2CC(=O)N(c3cccc(-c4ccccc4Cl)…`
CHEMBL5561265	Q99685	9.19	532.4 Da LogP 4.85 TPSA 76.6	1 viol.	✓ Clean	`CCC(F)(F)C(=O)C[S+]([O-])c1ccc(C(=O)N2CCN(c3cc(…`
CHEMBL5765531	Q99685	9.19	448.5 Da LogP 5.11 TPSA 64.2	1 viol.	✓ Clean	`Cc1nc2ccc(C(=O)N3[C@@H]4CCC[C@H]3c3nn(C)c(-c5cc…`
CHEMBL5930021	Q99685	9.18	448.4 Da LogP 3.74 TPSA 59.1	✓ Ro5	✓ Clean	`CN(C(=O)C(C)(C)C)C1COC2(CCN(C(=O)OC(C(F)(F)F)C(…`
CHEMBL6061587	Q99685	9.17	482.4 Da LogP 2.91 TPSA 76.2	✓ Ro5	✓ Clean	`CC[C@H]1C[C@H]1S(=O)(=O)N1CCOC2(CCN(C(=O)OC(C(F…`

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
ZINC114420573	1.000	489.6 Da LogP 3.51 TPSA 61.7	✓ Ro5	✓ Clean	`O=C(c1ccc2c(ccn2-c2ccc(F)cc2)c1)N1CC(N2CCN(C(=O…`
ZINC12863369	1.000	393.5 Da LogP 3.95 TPSA 65.2	✓ Ro5	✓ Clean	`Cc1cc(C)cc(NC(=O)[C@H]2CC(=O)N(CCc3c[nH]c4ccc(F…`
ZINC12863377	1.000	393.5 Da LogP 3.95 TPSA 65.2	✓ Ro5	✓ Clean	`Cc1cc(C)cc(NC(=O)[C@@H]2CC(=O)N(CCc3c[nH]c4ccc(…`
ZINC40938836	1.000	307.4 Da LogP 2.46 TPSA 63.9	✓ Ro5	✓ Clean	`CN(C)C(=O)n1nnc(Cc2ccc(-c3ccccc3)cc2)n1`
ZINC592819	1.000	355.4 Da LogP 2.89 TPSA 95.6	✓ Ro5	✓ Clean	`COc1nn(-c2ccc(NC(=O)OCc3ccccc3)c(C)c2)c(=O)o1`
ZINC653720296	1.000	463.5 Da LogP 2.95 TPSA 89.8	✓ Ro5	✓ Clean	`O=C1[C@@H](c2ccc(F)cc2)[C@H](c2ccc3c(c2)OCO3)N1…`
ZINC653730349	1.000	463.5 Da LogP 2.95 TPSA 89.8	✓ Ro5	✓ Clean	`O=C1[C@H](c2ccc(F)cc2)[C@@H](c2ccc3c(c2)OCO3)N1…`
ZINC95705063	1.000	392.3 Da LogP 4.81 TPSA 42.4	✓ Ro5	✓ Clean	`CN(Cc1cccc(-c2ccncc2)c1)C(=O)OC(C(F)(F)F)C(F)(F…`
ZINC35558769	0.883	379.4 Da LogP 3.65 TPSA 65.2	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)[C@@H]2CC(=O)N(CCc3c[nH]c4ccc(F)cc…`
ZINC35558772	0.883	379.4 Da LogP 3.65 TPSA 65.2	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)[C@H]2CC(=O)N(CCc3c[nH]c4ccc(F)cc3…`
ZINC13944850	0.862	383.4 Da LogP 3.48 TPSA 65.2	✓ Ro5	✓ Clean	`O=C(Nc1ccc(F)cc1)[C@H]1CC(=O)N(CCc2c[nH]c3ccc(F…`
ZINC13944851	0.862	383.4 Da LogP 3.48 TPSA 65.2	✓ Ro5	✓ Clean	`O=C(Nc1ccc(F)cc1)[C@@H]1CC(=O)N(CCc2c[nH]c3ccc(…`
ZINC13944856	0.855	379.4 Da LogP 3.65 TPSA 65.2	✓ Ro5	✓ Clean	`Cc1cccc(NC(=O)[C@H]2CC(=O)N(CCc3c[nH]c4ccc(F)cc…`
ZINC13944857	0.855	379.4 Da LogP 3.65 TPSA 65.2	✓ Ro5	✓ Clean	`Cc1cccc(NC(=O)[C@@H]2CC(=O)N(CCc3c[nH]c4ccc(F)c…`
ZINC12379645	0.836	422.5 Da LogP 3.30 TPSA 94.3	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc(NC(=O)[C@@H]2CC(=O)N(CCc3c[nH]c4cc…`
ZINC12379646	0.836	422.5 Da LogP 3.30 TPSA 94.3	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc(NC(=O)[C@H]2CC(=O)N(CCc3c[nH]c4ccc…`
ZINC35558658	0.836	379.4 Da LogP 3.65 TPSA 65.2	✓ Ro5	✓ Clean	`Cc1ccc2[nH]cc(CCN3C[C@H](C(=O)Nc4ccc(F)cc4)CC3=…`
ZINC35558661	0.836	379.4 Da LogP 3.65 TPSA 65.2	✓ Ro5	✓ Clean	`Cc1ccc2[nH]cc(CCN3C[C@@H](C(=O)Nc4ccc(F)cc4)CC3…`
ZINC13944838	0.825	393.5 Da LogP 3.95 TPSA 65.2	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)[C@H]2CC(=O)N(CCc3c[nH]c4ccc(F)cc3…`
ZINC13944839	0.825	393.5 Da LogP 3.95 TPSA 65.2	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)[C@@H]2CC(=O)N(CCc3c[nH]c4ccc(F)cc…`
ZINC13944818	0.820	365.4 Da LogP 3.34 TPSA 65.2	✓ Ro5	✓ Clean	`O=C(Nc1ccccc1)[C@H]1CC(=O)N(CCc2c[nH]c3ccc(F)cc…`
ZINC13944819	0.820	365.4 Da LogP 3.34 TPSA 65.2	✓ Ro5	✓ Clean	`O=C(Nc1ccccc1)[C@@H]1CC(=O)N(CCc2c[nH]c3ccc(F)c…`
ZINC13944894	0.810	393.5 Da LogP 3.90 TPSA 65.2	✓ Ro5	✓ Clean	`CCc1ccc(NC(=O)[C@H]2CC(=O)N(CCc3c[nH]c4ccc(F)cc…`
ZINC13944895	0.810	393.5 Da LogP 3.90 TPSA 65.2	✓ Ro5	✓ Clean	`CCc1ccc(NC(=O)[C@@H]2CC(=O)N(CCc3c[nH]c4ccc(F)c…`
ZINC13944836	0.806	383.4 Da LogP 3.48 TPSA 65.2	✓ Ro5	✓ Clean	`O=C(Nc1cccc(F)c1)[C@H]1CC(=O)N(CCc2c[nH]c3ccc(F…`
ZINC13944837	0.806	383.4 Da LogP 3.48 TPSA 65.2	✓ Ro5	✓ Clean	`O=C(Nc1cccc(F)c1)[C@@H]1CC(=O)N(CCc2c[nH]c3ccc(…`
ZINC9198938	0.806	409.9 Da LogP 4.47 TPSA 65.2	✓ Ro5	✓ Clean	`Cc1cc(C)cc(NC(=O)[C@@H]2CC(=O)N(CCc3c[nH]c4ccc(…`
ZINC9198943	0.806	409.9 Da LogP 4.47 TPSA 65.2	✓ Ro5	✓ Clean	`Cc1cc(C)cc(NC(=O)[C@H]2CC(=O)N(CCc3c[nH]c4ccc(C…`
ZINC13944960	0.800	455.5 Da LogP 3.36 TPSA 92.9	✓ Ro5	✓ Clean	`COc1cc(NC(=O)[C@H]2CC(=O)N(CCc3c[nH]c4ccc(F)cc3…`
ZINC13944961	0.800	455.5 Da LogP 3.36 TPSA 92.9	✓ Ro5	✓ Clean	`COc1cc(NC(=O)[C@@H]2CC(=O)N(CCc3c[nH]c4ccc(F)cc…`
ZINC14018380	0.800	232.3 Da LogP 2.42 TPSA 35.5	✓ Ro5	✓ Clean	`O=C(/C=C/c1ccccc1)OC[C@@H]1CCCO1`
ZINC14018383	0.800	232.3 Da LogP 2.42 TPSA 35.5	✓ Ro5	✓ Clean	`O=C(/C=C/c1ccccc1)OC[C@H]1CCCO1`
ZINC33564708	0.800	232.3 Da LogP 2.42 TPSA 35.5	✓ Ro5	✓ Clean	`O=C(/C=C\c1ccccc1)OC[C@@H]1CCCO1`
ZINC33564709	0.800	232.3 Da LogP 2.42 TPSA 35.5	✓ Ro5	✓ Clean	`O=C(/C=C\c1ccccc1)OC[C@H]1CCCO1`
ZINC13944812	0.794	399.9 Da LogP 3.99 TPSA 65.2	✓ Ro5	✓ Clean	`O=C(Nc1ccc(Cl)cc1)[C@H]1CC(=O)N(CCc2c[nH]c3ccc(…`
ZINC13944813	0.794	399.9 Da LogP 3.99 TPSA 65.2	✓ Ro5	✓ Clean	`O=C(Nc1ccc(Cl)cc1)[C@@H]1CC(=O)N(CCc2c[nH]c3ccc…`
ZINC13944642	0.785	379.4 Da LogP 3.65 TPSA 65.2	✓ Ro5	✓ Clean	`Cc1ccc2[nH]cc(CCN3C[C@@H](C(=O)Nc4cccc(F)c4)CC3…`
ZINC13944643	0.785	379.4 Da LogP 3.65 TPSA 65.2	✓ Ro5	✓ Clean	`Cc1ccc2[nH]cc(CCN3C[C@H](C(=O)Nc4cccc(F)c4)CC3=…`
ZINC13944828	0.785	395.4 Da LogP 3.35 TPSA 74.4	✓ Ro5	✓ Clean	`COc1ccc(NC(=O)[C@H]2CC(=O)N(CCc3c[nH]c4ccc(F)cc…`
ZINC13944829	0.785	395.4 Da LogP 3.35 TPSA 74.4	✓ Ro5	✓ Clean	`COc1ccc(NC(=O)[C@@H]2CC(=O)N(CCc3c[nH]c4ccc(F)c…`
ZINC13944860	0.785	393.5 Da LogP 3.95 TPSA 65.2	✓ Ro5	✓ Clean	`Cc1ccc(C)c(NC(=O)[C@H]2CC(=O)N(CCc3c[nH]c4ccc(F…`
ZINC13944861	0.785	393.5 Da LogP 3.95 TPSA 65.2	✓ Ro5	✓ Clean	`Cc1ccc(C)c(NC(=O)[C@@H]2CC(=O)N(CCc3c[nH]c4ccc(…`
ZINC13944896	0.785	393.5 Da LogP 3.95 TPSA 65.2	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)[C@H]2CC(=O)N(CCc3c[nH]c4ccc(F)cc3…`
ZINC13944897	0.785	393.5 Da LogP 3.95 TPSA 65.2	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)[C@@H]2CC(=O)N(CCc3c[nH]c4ccc(F)cc…`
ZINC13944910	0.785	407.5 Da LogP 4.46 TPSA 65.2	✓ Ro5	✓ Clean	`CC(C)c1ccc(NC(=O)[C@H]2CC(=O)N(CCc3c[nH]c4ccc(F…`
ZINC13944911	0.785	407.5 Da LogP 4.46 TPSA 65.2	✓ Ro5	✓ Clean	`CC(C)c1ccc(NC(=O)[C@@H]2CC(=O)N(CCc3c[nH]c4ccc(…`
ZINC13944672	0.781	405.5 Da LogP 3.82 TPSA 74.4	✓ Ro5	✓ Clean	`COc1ccc2[nH]cc(CCN3C[C@@H](C(=O)Nc4cc(C)cc(C)c4…`
ZINC13944673	0.781	405.5 Da LogP 3.82 TPSA 74.4	✓ Ro5	✓ Clean	`COc1ccc2[nH]cc(CCN3C[C@H](C(=O)Nc4cc(C)cc(C)c4)…`
ZINC13944874	0.773	423.4 Da LogP 3.12 TPSA 91.5	✓ Ro5	✓ Clean	`COC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(CCc3c[nH]c4ccc…`
ZINC13944875	0.773	423.4 Da LogP 3.12 TPSA 91.5	✓ Ro5	✓ Clean	`COC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(CCc3c[nH]c4cc…`

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.