Protein profile

KP13_05261

Glutaminase

Genome: KpKP13

Gene: AHE44667.1 glsA Structure source: AlphaFold + ColabFold UniProt A0A0H3GXA9

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Amino acids 308

Annotations 5

Features 13

PDB binders 14

Druggability 0.895

Overview

Basic information about this protein and its source genome.

Accession: KP13_05261
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE44667.1 glsA
Status: annotated
Amino acids: 308
Structure source: AlphaFold + ColabFold

3.5.1.2

GO:0004359 Catalysis of the reaction: L-glutamine + H2O = L-glutamate + NH4+. GO:0006541 The chemical reactions and pathways involving glutamine, 2-amino-4-carbamoylbutanoic acid. GO:0006537 OBSOLETE. The chemical reactions and pathways resulting in the formation of glutamate, the anion of 2-aminopentanedioic acid. GO:0006543 The chemical reactions and pathways resulting in the breakdown of L-glutamine.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 45.283
Human E-value: 2.72e-22
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 0.0
Localization: CytoplasmicMembrane
ColabFold pLDDT: 96.04

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 0.895

Structure A0A0H3GXA9

Pocket Pocket 5

P2Rank 0.694

Structure A0A0H3GXA9

Pocket Pocket 1

ColabFold model

FPocket 0.092 · Pocket 7

P2Rank 0.767 · Pocket 1

Core conservation Accessory gene

Roary core

CoreCruncher accessory

Gut microbiome 155 / 4744 genomes with a hit

Normalized 0.033

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 4 GO

Enzyme Commission (EC)

3.5.1.2

Gene Ontology (GO)

GO:0004359 Catalysis of the reaction: L-glutamine + H2O = L-glutamate + NH4+.
GO:0006541 The chemical reactions and pathways involving glutamine, 2-amino-4-carbamoylbutanoic acid.
GO:0006537 OBSOLETE. The chemical reactions and pathways resulting in the formation of glutamate, the anion of 2-aminopentanedioic acid.
GO:0006543 The chemical reactions and pathways resulting in the breakdown of L-glutamine.

Sequence Features

Domain/signature hits from InterPro and related databases.

13 records

Show feature table

Start	End	DB	Term	Name
6	308	Hamap	MF_00313	Glutaminase [glsA].
6	308	InterPro	IPR015868	Glutaminase
6	308	Gene3D	G3DSA:3.40.710.10	-
6	308	InterPro	IPR012338	Beta-lactamase/transpeptidase-like
3	308	FunFam	G3DSA:3.40.710.10:FF:000005	Glutaminase
24	308	Pfam	PF04960	Glutaminase
24	308	InterPro	IPR015868	Glutaminase
10	308	NCBIfam	TIGR03814	glutaminase A
10	308	InterPro	IPR015868	Glutaminase
10	306	PANTHER	PTHR12544	GLUTAMINASE
10	306	InterPro	IPR015868	Glutaminase
5	308	SUPERFAMILY	SSF56601	beta-lactamase/transpeptidase-like
5	308	InterPro	IPR012338	Beta-lactamase/transpeptidase-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

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_A0A0H3GXA9	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_05261	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
5				0.895
10				0.489

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	9.62	0.517
2	1.89	0.038
3	1.41	0.018
4	1.35	0.016

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	11.55	0.615
2	2.53	0.071
3	1.39	0.017

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.

164 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
04A	4JKT	D3Z7P3-2	524.7 Da LogP 4.27 TPSA 109.8	1 viol.	✓ Clean	`c1ccc(cc1)CC(=O)Nc2nnc(s2)CCSCCc3nnc(s3)NC(=O)C…`
5XX	5FI2	O94925-3	520.6 Da LogP 3.44 TPSA 125.0	1 viol.	✓ Clean	`c1ccc(cc1)CC(=O)Nc2nnc(s2)N[C@@H]3CCN(C3)c4nnc(…`
5XY	5FI6	O94925-3	520.6 Da LogP 3.44 TPSA 125.0	1 viol.	✓ Clean	`c1ccc(cc1)CC(=O)Nc2nnc(s2)N[C@H]3CCN(C3)c4nnc(s…`
5XZ	5FI7	O94925-3	521.6 Da LogP 3.41 TPSA 122.2	1 viol.	✓ Clean	`c1ccc(cc1)CC(=O)Nc2nnc(s2)N3CC[C@@H](C3)Oc4nnc(…`
69V	5I94	O94925-3	535.7 Da LogP 3.80 TPSA 122.2	1 viol.	✓ Clean	`c1ccc(cc1)CC(=O)Nc2nnc(s2)N3CCC(CC3)Oc4nnc(s4)N…`
B4A	5WJ6	O94925-3	534.7 Da LogP 3.83 TPSA 125.0	1 viol.	✓ Clean	`c1ccc(cc1)CC(=O)Nc2nnc(s2)NC3CCN(CC3)c4nnc(s4)N…`
BP0	3VP2	O94925	288.4 Da LogP 1.07 TPSA 103.6	✓ Ro5	✓ Clean	`C(CSCCc1nnc(s1)N)c2nnc(s2)N`
BP8	3VP3	O94925	270.4 Da LogP 1.51 TPSA 103.6	✓ Ro5	✓ Clean	`C(CCc1nnc(s1)N)CCc2nnc(s2)N`
BP9	3VP4	O94925	256.4 Da LogP 1.12 TPSA 103.6	✓ Ro5	✓ Clean	`C(CCc1nnc(s1)N)Cc2nnc(s2)N`
DON	2OSU	O31465	173.2 Da LogP -0.22 TPSA 116.6	✓ Ro5	Alert	`C(CC(=O)CN=N)[C@@H](C(=O)O)N`
ONL	4O7D	O94925	145.2 Da LogP -0.23 TPSA 80.4	✓ Ro5	✓ Clean	`CC(=O)CC[C@@H](C(=O)O)N`
Q9A	6UJG	O94925-3	368.4 Da LogP 1.00 TPSA 125.0	✓ Ro5	✓ Clean	`CC(=O)Nc1nnc(s1)N[C@H]2CCN(C2)c3nnc(s3)NC(=O)C`
Q9S	6UK6	O94925-3	299.4 Da LogP 0.60 TPSA 116.1	✓ Ro5	✓ Clean	`C1CN(CCC1Oc2nnc(s2)N)c3nnc(s3)N`
QAJ	6UMD	O94925-3	536.6 Da LogP 2.62 TPSA 150.8	2 viol.	✓ Clean	`c1cc(cnc1)CC(=O)Nc2nnc(s2)NC3CCN(CC3)c4nnc(s4)N…`

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
CHEMBL4538736	O94925	10.00	597.6 Da LogP 5.11 TPSA 131.9	2 viol.	✓ Clean	`O=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(C[C@@H]2CC[C@H]…`
CHEMBL4547874	O94925	9.70	583.6 Da LogP 4.72 TPSA 131.9	1 viol.	✓ Clean	`O=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(C[C@H]2C[C@@H](…`
CHEMBL3810168	O94925	9.69	496.5 Da LogP 2.64 TPSA 127.3	1 viol.	✓ Clean	`CO[C@@H](C(=O)Nc1nnc(N[C@@H]2CCN(c3cncnn3)C2)s1…`
CHEMBL3810394	O94925	9.41	412.5 Da LogP 1.74 TPSA 118.0	✓ Ro5	✓ Clean	`CO[C@H](C(=O)Nc1nnc(N[C@@H]2CCN(c3cncnn3)C2)s1)…`
CHEMBL3809014	O94925	9.40	441.5 Da LogP 2.35 TPSA 114.4	✓ Ro5	✓ Clean	`COc1ccc([C@H](OC)C(=O)Nc2nnc(N[C@@H]3CCN(c4cccn…`
CHEMBL4454263	O94925	9.30	538.7 Da LogP 2.66 TPSA 145.4	2 viol.	✓ Clean	`Cn1ccc(CC(=O)Nc2nnc([C@H]3CC4(C[C@H](c5nnc(NC(=…`
CHEMBL4469040	O94925	9.00	618.5 Da LogP 3.55 TPSA 131.9	1 viol.	✓ Clean	`O=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(CCCCc2nnc(NC(=O…`
CHEMBL4475144	O94925	9.00	670.6 Da LogP 4.64 TPSA 123.9	1 viol.	✓ Clean	`Cn1cc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc4cccc(OC(F…`
CHEMBL3670064	O94925	8.70	615.8 Da LogP 5.28 TPSA 148.1	2 viol.	✓ Clean	`CC(C)(C)OC(=O)NCc1cccc(CC(=O)Nc2ccc(CCCCc3nnc(N…`
CHEMBL3675017	O94925	8.70	619.8 Da LogP 5.19 TPSA 138.9	2 viol.	✓ Clean	`O=C(Cc1ccccc1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3cccc(CN…`
CHEMBL3675018	O94925	8.70	599.8 Da LogP 4.92 TPSA 138.9	1 viol.	✓ Clean	`CC(C)CC(=O)NCc1cccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=…`
CHEMBL3675020	O94925	8.70	633.8 Da LogP 5.11 TPSA 138.9	2 viol.	✓ Clean	`O=C(Cc1ccccc1)NCc1cccc(CC(=O)Nc2nnc(CCCCc3ccc(N…`
CHEMBL3675057	O94925	8.70	597.7 Da LogP 4.42 TPSA 130.1	1 viol.	✓ Clean	`O=C(Cc1ccccc1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3cccc(CC…`
CHEMBL3675059	O94925	8.70	700.6 Da LogP 4.74 TPSA 164.6	1 viol.	✓ Clean	`O=C(Cc1ccccc1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3cccc(CN…`
CHEMBL3680041	O94925	8.70	620.8 Da LogP 4.97 TPSA 143.9	1 viol.	✓ Clean	`CCCCS(=O)(=O)Cc1cccc(CC(=O)Nc2ccc(CCCCc3nnc(NC(…`
CHEMBL3674968	O94925	8.52	587.7 Da LogP 4.50 TPSA 148.1	1 viol.	✓ Clean	`CCOC(=O)NCc1cccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)C…`
CHEMBL3674970	O94925	8.52	587.7 Da LogP 4.50 TPSA 148.1	1 viol.	✓ Clean	`CCOC(=O)NCc1cccc(CC(=O)Nc2ccc(CCCCc3nnc(NC(=O)C…`
CHEMBL3675029	O94925	8.52	647.8 Da LogP 5.46 TPSA 130.1	2 viol.	✓ Clean	`CN(Cc1cccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc4cccc…`
CHEMBL3675036	O94925	8.52	543.7 Da LogP 4.21 TPSA 138.9	1 viol.	✓ Clean	`CC(=O)Nc1cccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc4c…`
CHEMBL3675038	O94925	8.52	586.7 Da LogP 4.08 TPSA 150.9	1 viol.	✓ Clean	`CCNC(=O)NCc1cccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)C…`
CHEMBL3675040	O94925	8.52	633.8 Da LogP 5.23 TPSA 138.9	2 viol.	✓ Clean	`O=C(Cc1ccccc1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3cccc(CC…`
CHEMBL3675041	O94925	8.52	572.7 Da LogP 4.36 TPSA 136.1	1 viol.	✓ Clean	`CCOC(=O)Cc1cccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc…`
CHEMBL3675043	O94925	8.52	611.7 Da LogP 4.43 TPSA 138.9	1 viol.	✓ Clean	`O=C(Cc1ccccc1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3cccc(CN…`
CHEMBL3675054	O94925	8.52	599.8 Da LogP 4.57 TPSA 138.9	1 viol.	✓ Clean	`CC(C)CNC(=O)Cc1cccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=…`
CHEMBL3675055	O94925	8.52	613.8 Da LogP 4.96 TPSA 138.9	1 viol.	✓ Clean	`CC(C)(C)CNC(=O)Cc1cccc(CC(=O)Nc2nnc(CCCCc3ccc(N…`
CHEMBL3675058	O94925	8.52	647.8 Da LogP 5.06 TPSA 130.1	2 viol.	✓ Clean	`O=C(Cc1ccccc1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3cccc(CC…`
CHEMBL3675067	O94925	8.52	599.8 Da LogP 4.67 TPSA 130.1	1 viol.	✓ Clean	`CCCN(C)C(=O)Cc1cccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=…`
CHEMBL3675079	O94925	8.52	599.8 Da LogP 4.71 TPSA 138.9	1 viol.	✓ Clean	`CCCCNC(=O)Cc1cccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)…`
CHEMBL3675081	O94925	8.52	599.8 Da LogP 4.67 TPSA 130.1	1 viol.	✓ Clean	`CC(C)N(C)C(=O)Cc1cccc(CC(=O)Nc2nnc(CCCCc3ccc(NC…`
CHEMBL3675099	O94925	8.52	603.8 Da LogP 5.03 TPSA 160.8	2 viol.	✓ Clean	`CCCCNC(=O)Cc1cccc(CC(=O)NC(=N)CCC(=N)CCCCc2nnc(…`
CHEMBL3675100	O94925	8.52	603.8 Da LogP 4.88 TPSA 160.8	1 viol.	✓ Clean	`CC(C)CNC(=O)Cc1cccc(CC(=O)NC(=N)CCC(=N)CCCCc2nn…`
CHEMBL3675140	O94925	8.52	601.7 Da LogP 5.06 TPSA 148.1	2 viol.	✓ Clean	`CCOC(=O)NC(C)c1cccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=…`
CHEMBL3675141	O94925	8.52	601.7 Da LogP 5.06 TPSA 148.1	2 viol.	✓ Clean	`CCOC(=O)NC(C)c1cccc(CC(=O)Nc2ccc(CCCCc3nnc(NC(=…`
CHEMBL3675150	O94925	8.52	688.8 Da LogP 4.75 TPSA 186.4	2 viol.	✓ Clean	`CCOC(=O)NCc1cccc(CC(=O)Nc2ccc(CCCCc3nnc(NC(=O)C…`
CHEMBL3675153	O94925	8.52	663.8 Da LogP 5.38 TPSA 159.1	2 viol.	✓ Clean	`CC(C(=O)NCc1cccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)C…`
CHEMBL3679964	O94925	8.52	626.8 Da LogP 4.38 TPSA 175.0	1 viol.	✓ Clean	`CS(=O)(=O)CCCOc1cccc(CC(=O)NC(=N)CCC(=N)CCCCc2n…`
CHEMBL3679978	O94925	8.52	624.8 Da LogP 5.28 TPSA 165.8	2 viol.	✓ Clean	`CCCCS(=O)(=O)Cc1cccc(CC(=O)Nc2nnc(CCCCC(=N)CCC(…`
CHEMBL5825833	O94925	8.52	603.8 Da LogP 3.75 TPSA 165.1	1 viol.	✓ Clean	`CC(C)CNC(=O)Cc1cccc(CC(=O)N/C(N)=C/C=C(\N)CCCCc…`
CHEMBL5883747	O94925	8.52	603.8 Da LogP 3.89 TPSA 165.1	1 viol.	✓ Clean	`CCCCNC(=O)Cc1cccc(CC(=O)N/C(N)=C/C=C(\N)CCCCc2n…`
CHEMBL5968505	O94925	8.52	626.8 Da LogP 3.25 TPSA 179.4	1 viol.	✓ Clean	`CS(=O)(=O)CCCOc1cccc(CC(=O)N/C(N)=C/C=C(\N)CCCC…`
CHEMBL6039931	O94925	8.52	624.8 Da LogP 4.15 TPSA 170.2	1 viol.	✓ Clean	`CCCCS(=O)(=O)Cc1cccc(CC(=O)Nc2nnc(CCCC/C(N)=C/C…`
CHEMBL3808443	O94925	8.41	412.5 Da LogP 1.74 TPSA 118.0	✓ Ro5	✓ Clean	`CO[C@H](C(=O)Nc1nnc(N[C@@H]2CCN(c3nccnn3)C2)s1)…`
CHEMBL3674980	O94925	8.40	566.7 Da LogP 4.50 TPSA 127.6	1 viol.	✓ Clean	`O=C(Cc1ccccc1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3cccc(Cn…`
CHEMBL3674981	O94925	8.40	629.8 Da LogP 5.62 TPSA 139.3	2 viol.	✓ Clean	`CN(Cc1cccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc4cccc…`
CHEMBL3674983	O94925	8.40	546.7 Da LogP 4.27 TPSA 128.2	1 viol.	✓ Clean	`COc1cc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc4ccccc4)n…`
CHEMBL3675014	O94925	8.40	629.8 Da LogP 5.32 TPSA 148.1	2 viol.	✓ Clean	`CC(C)(C)OC(=O)NCCc1cccc(CC(=O)Nc2nnc(CCCCc3ccc(…`
CHEMBL3675030	O94925	8.40	571.7 Da LogP 4.23 TPSA 130.1	1 viol.	✓ Clean	`CC(=O)N(C)Cc1cccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)…`
CHEMBL3675037	O94925	8.40	593.7 Da LogP 3.31 TPSA 155.9	1 viol.	✓ Clean	`CS(=O)(=O)NCc1cccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O…`
CHEMBL3675060	O94925	8.40	597.7 Da LogP 4.77 TPSA 130.1	1 viol.	✓ Clean	`O=C(Cc1ccccc1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3cccc(CN…`
CHEMBL3675064	O94925	8.40	625.8 Da LogP 5.06 TPSA 130.1	2 viol.	✓ Clean	`CC1(C)CCN(C(=O)Cc2cccc(CC(=O)Nc3nnc(CCCCc4ccc(N…`
CHEMBL3675066	O94925	8.40	613.8 Da LogP 5.06 TPSA 130.1	2 viol.	✓ Clean	`CCCCN(C)C(=O)Cc1cccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(…`
CHEMBL3675068	O94925	8.40	613.8 Da LogP 4.91 TPSA 130.1	1 viol.	✓ Clean	`CC(C)CN(C)C(=O)Cc1cccc(CC(=O)Nc2nnc(CCCCc3ccc(N…`
CHEMBL3675069	O94925	8.40	585.7 Da LogP 4.28 TPSA 130.1	1 viol.	✓ Clean	`CCN(C)C(=O)Cc1cccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O…`
CHEMBL3675080	O94925	8.40	585.7 Da LogP 4.32 TPSA 138.9	1 viol.	✓ Clean	`CCCNC(=O)Cc1cccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)C…`
CHEMBL3675083	O94925	8.40	566.7 Da LogP 4.50 TPSA 127.6	1 viol.	✓ Clean	`O=C(Cc1cccc(Cn2cccn2)c1)Nc1ccc(CCCCc2nnc(NC(=O)…`
CHEMBL3675084	O94925	8.40	572.7 Da LogP 4.36 TPSA 136.1	1 viol.	✓ Clean	`CCOC(=O)Cc1cccc(CC(=O)Nc2ccc(CCCCc3nnc(NC(=O)Cc…`
CHEMBL3675101	O94925	8.40	584.8 Da LogP 5.12 TPSA 149.5	2 viol.	✓ Clean	`Cc1nccn1Cc1cccc(CC(=O)NC(=N)CCC(=N)CCCCc2nnc(NC…`
CHEMBL3675117	O94925	8.40	520.6 Da LogP 4.10 TPSA 130.0	1 viol.	✓ Clean	`O=C(Cc1ccccc1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3ccc(F)c…`
CHEMBL3675120	O94925	8.40	629.8 Da LogP 5.84 TPSA 148.1	2 viol.	✓ Clean	`CC(NC(=O)OC(C)(C)C)c1cccc(CC(=O)Nc2nnc(CCCCc3cc…`
CHEMBL3675121	O94925	8.40	599.8 Da LogP 4.71 TPSA 138.9	1 viol.	✓ Clean	`CC(C)(C)NC(=O)Cc1cccc(CC(=O)Nc2ccc(CCCCc3nnc(NC…`
CHEMBL3675122	O94925	8.40	629.8 Da LogP 5.84 TPSA 148.1	2 viol.	✓ Clean	`CC(NC(=O)OC(C)(C)C)c1cccc(CC(=O)Nc2ccc(CCCCc3nn…`
CHEMBL3675134	O94925	8.40	601.7 Da LogP 5.06 TPSA 148.1	2 viol.	✓ Clean	`CCOC(=O)NCc1cccc(CC(=O)Nc2ccc(CCCCc3nnc(NC(=O)C…`
CHEMBL3675142	O94925	8.40	599.8 Da LogP 4.92 TPSA 138.9	1 viol.	✓ Clean	`CC(C)(C)C(=O)NCc1cccc(CC(=O)Nc2nnc(CCCCc3ccc(NC…`
CHEMBL3675151	O94925	8.40	660.8 Da LogP 3.97 TPSA 186.4	2 viol.	✓ Clean	`COC(=O)NCc1cccc(CC(=O)Nc2ccc(CCCCc3nnc(NC(=O)Cc…`
CHEMBL3675154	O94925	8.40	655.7 Da LogP 4.19 TPSA 159.1	1 viol.	✓ Clean	`O=C(CC(O)C(F)(F)F)NCc1cccc(CC(=O)Nc2nnc(CCCCc3c…`
CHEMBL3675155	O94925	8.40	669.7 Da LogP 4.58 TPSA 159.1	1 viol.	✓ Clean	`CC(O)(CC(=O)NCc1cccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(…`
CHEMBL3675165	O94925	8.40	587.7 Da LogP 4.67 TPSA 148.1	1 viol.	✓ Clean	`COC(=O)NC(C)c1cccc(CC(=O)Nc2ccc(CCCCc3nnc(NC(=O…`
CHEMBL3675167	O94925	8.40	619.7 Da LogP 5.01 TPSA 148.1	2 viol.	✓ Clean	`CC(C(=O)Nc1nnc(CCCCc2ccc(NC(=O)Cc3cccc(CNC(=O)O…`
CHEMBL3675168	O94925	8.40	601.7 Da LogP 5.06 TPSA 148.1	2 viol.	✓ Clean	`CCNC(=O)OC(C)c1cccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=…`
CHEMBL3679963	O94925	8.40	625.7 Da LogP 5.00 TPSA 138.9	1 viol.	✓ Clean	`CC(NC(=O)C(F)(F)F)c1cccc(CC(=O)Nc2ccc(CCCCc3nnc…`
CHEMBL3679965	O94925	8.40	643.7 Da LogP 5.70 TPSA 160.8	2 viol.	✓ Clean	`CC(NC(=O)CC(F)(F)F)c1cccc(CC(=O)NC(=N)CCC(=N)CC…`
CHEMBL3679966	O94925	8.40	617.8 Da LogP 5.79 TPSA 160.8	2 viol.	✓ Clean	`CC(C)CC(=O)NC(C)c1cccc(CC(=O)NC(=N)CCC(=N)CCCCc…`
CHEMBL3679967	O94925	8.40	611.8 Da LogP 4.18 TPSA 177.8	1 viol.	✓ Clean	`CC(NS(C)(=O)=O)c1cccc(CC(=O)NC(=N)CCC(=N)CCCCc2…`
CHEMBL3679971	O94925	8.40	643.8 Da LogP 6.02 TPSA 148.1	2 viol.	✓ Clean	`CC(C)(C)OC(=O)NC(C)(C)c1cccc(CC(=O)Nc2nnc(CCCCc…`
CHEMBL3679980	O94925	8.40	615.8 Da LogP 4.41 TPSA 148.1	1 viol.	✓ Clean	`CC(C)CNC(=O)COc1cccc(CC(=O)Nc2ccc(CCCCc3nnc(NC(…`
CHEMBL3679981	O94925	8.40	582.7 Da LogP 4.54 TPSA 148.7	1 viol.	✓ Clean	`Cc1noc(Cc2cccc(CC(=O)Nc3ccc(CCCCc4nnc(NC(=O)Cc5…`
CHEMBL3679982	O94925	8.40	611.7 Da LogP 4.76 TPSA 131.0	1 viol.	✓ Clean	`O=C(Cc1cccc2c1CNC2)Nc1ccc(CCCCc2nnc(NC(=O)Cc3cc…`
CHEMBL3679985	O94925	8.40	582.7 Da LogP 4.54 TPSA 148.7	1 viol.	✓ Clean	`Cc1nnc(Cc2cccc(CC(=O)Nc3ccc(CCCCc4nnc(NC(=O)Cc5…`
CHEMBL3679999	O94925	8.40	552.6 Da LogP 4.86 TPSA 119.0	1 viol.	✓ Clean	`O=C(Cc1cccc(OC(F)F)c1)Nc1ccc(CCCCc2nnc(NC(=O)Cc…`
CHEMBL3680000	O94925	8.40	584.6 Da LogP 5.20 TPSA 119.0	2 viol.	✓ Clean	`O=C(Cc1cccc(OCC(F)(F)F)c1)Nc1ccc(CCCCc2nnc(NC(=…`
CHEMBL3680003	O94925	8.40	571.6 Da LogP 4.55 TPSA 131.9	1 viol.	✓ Clean	`O=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(CCCCc2nnc(NC(=O…`
CHEMBL3947372	O94925	8.40	641.7 Da LogP 3.80 TPSA 159.1	1 viol.	✓ Clean	`O=C(Cc1ccccc1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3cccc(CN…`
CHEMBL3985607	O94925	8.40	587.7 Da LogP 4.67 TPSA 148.1	1 viol.	✓ Clean	`COC(=O)NC(C)c1cccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O…`
CHEMBL5847167	O94925	8.40	643.7 Da LogP 4.56 TPSA 165.1	1 viol.	✓ Clean	`CC(NC(=O)CC(F)(F)F)c1cccc(CC(=O)N/C(N)=C/C=C(\N…`
CHEMBL5918366	O94925	8.40	617.8 Da LogP 4.66 TPSA 165.1	1 viol.	✓ Clean	`CC(C)CC(=O)NC(C)c1cccc(CC(=O)N/C(N)=C/C=C(\N)CC…`
CHEMBL5941885	O94925	8.40	584.8 Da LogP 3.99 TPSA 153.8	1 viol.	✓ Clean	`Cc1nccn1Cc1cccc(CC(=O)N/C(N)=C/C=C(\N)CCCCc2nnc…`
CHEMBL6030287	O94925	8.40	611.8 Da LogP 3.04 TPSA 182.2	1 viol.	✓ Clean	`CC(NS(C)(=O)=O)c1cccc(CC(=O)N/C(N)=C/C=C(\N)CCC…`
CHEMBL5207321	O94925	8.31	729.8 Da LogP 5.17 TPSA 165.0	3 viol.	✓ Clean	`CO[C@@H](C(=O)Nc1nnc(NC2CCN(c3nnc(NC(=O)CCc4cn(…`
CHEMBL3670037	O94925	8.30	615.8 Da LogP 5.28 TPSA 148.1	2 viol.	✓ Clean	`CC(C)(C)OC(=O)NCc1cccc(CC(=O)Nc2nnc(CCCCc3ccc(N…`
CHEMBL3675019	O94925	8.30	600.7 Da LogP 3.43 TPSA 142.1	1 viol.	✓ Clean	`CN(C)CC(=O)NCc1cccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=…`
CHEMBL3675143	O94925	8.30	555.5 Da LogP 5.56 TPSA 109.8	2 viol.	✓ Clean	`O=C(Cc1ccccc1Cl)Nc1ccc(CCCCc2nnc(NC(=O)Cc3ccccc…`
CHEMBL3675169	O94925	8.30	530.7 Da LogP 4.31 TPSA 130.0	1 viol.	✓ Clean	`CC(O)c1cccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc4ccc…`
CHEMBL3675173	O94925	8.30	614.7 Da LogP 5.21 TPSA 139.2	2 viol.	✓ Clean	`CC(O)c1cccc(CC(=O)Nc2ccc(CCCCc3nnc(NC(=O)Cc4ccc…`
CHEMBL3679972	O94925	8.30	643.8 Da LogP 6.02 TPSA 148.1	2 viol.	✓ Clean	`CC(C)(C)OC(=O)NC(C)(C)c1cccc(CC(=O)Nc2ccc(CCCCc…`
CHEMBL3679976	O94925	8.30	578.7 Da LogP 3.80 TPSA 143.9	1 viol.	✓ Clean	`CS(=O)(=O)Cc1cccc(CC(=O)Nc2ccc(CCCCc3nnc(NC(=O)…`
CHEMBL3679986	O94925	8.30	647.8 Da LogP 5.98 TPSA 148.1	2 viol.	✓ Clean	`CC(NC(=O)OC(C)(C)C)c1cc(CC(=O)Nc2nnc(CCCCc3ccc(…`
CHEMBL3679987	O94925	8.30	647.8 Da LogP 5.98 TPSA 148.1	2 viol.	✓ Clean	`CC(NC(=O)OC(C)(C)C)c1cc(CC(=O)Nc2ccc(CCCCc3nnc(…`
CHEMBL3679991	O94925	8.30	600.6 Da LogP 5.16 TPSA 128.2	2 viol.	✓ Clean	`COc1cccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc4cccc(O…`
CHEMBL3679997	O94925	8.30	552.6 Da LogP 4.86 TPSA 119.0	1 viol.	✓ Clean	`O=C(Cc1ccccc1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3cccc(OC…`
CHEMBL3680034	O94925	8.30	655.7 Da LogP 4.19 TPSA 159.1	1 viol.	✓ Clean	`C[C@@](O)(C(=O)NCc1cccc(CC(=O)Nc2nnc(CCCCc3ccc(…`

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
ZINC1530218	1.000	334.4 Da LogP 0.86 TPSA 86.7	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@@H](NC(=O)Cc3ccccc3)C(=O)N2[C@…`
ZINC16969538	1.000	312.5 Da LogP 2.68 TPSA 103.6	✓ Ro5	✓ Clean	`Nc1nnc(CCCCCCCCc2nnc(N)s2)s1`
ZINC1718678	1.000	334.4 Da LogP 0.86 TPSA 86.7	✓ Ro5	✓ Clean	`CC1(C)S[C@H]2[C@@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H…`
ZINC2105508	1.000	340.5 Da LogP 3.46 TPSA 103.6	✓ Ro5	✓ Clean	`Nc1nnc(CCCCCCCCCCc2nnc(N)s2)s1`
ZINC2572643	1.000	334.4 Da LogP 0.86 TPSA 86.7	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@@H](NC(=O)Cc3ccccc3)C(=O)N2[C@…`
ZINC2898271	1.000	270.4 Da LogP 1.51 TPSA 103.6	✓ Ro5	✓ Clean	`Nc1nnc(CCCCCc2nnc(N)s2)s1`
ZINC3642681	1.000	334.4 Da LogP 0.86 TPSA 86.7	✓ Ro5	✓ Clean	`CC1(C)S[C@H]2[C@@H](NC(=O)Cc3ccccc3)C(=O)N2[C@@…`
ZINC3871699	1.000	334.4 Da LogP 0.86 TPSA 86.7	✓ Ro5	✓ Clean	`CC1(C)S[C@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]…`
ZINC3871700	1.000	334.4 Da LogP 0.86 TPSA 86.7	✓ Ro5	✓ Clean	`CC1(C)S[C@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@@H…`
ZINC3871701	1.000	334.4 Da LogP 0.86 TPSA 86.7	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H…`
ZINC3871702	1.000	334.4 Da LogP 0.86 TPSA 86.7	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@@…`
ZINC4237851	1.000	298.4 Da LogP 2.29 TPSA 103.6	✓ Ro5	✓ Clean	`Nc1nnc(CCCCCCCc2nnc(N)s2)s1`
ZINC95837056	0.950	256.4 Da LogP 1.12 TPSA 103.6	✓ Ro5	✓ Clean	`Nc1nnc(CCCCc2nnc(N)s2)s1`
ZINC4416392	0.826	333.4 Da LogP 0.26 TPSA 92.5	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H…`
ZINC6617263	0.826	333.4 Da LogP 0.26 TPSA 92.5	✓ Ro5	✓ Clean	`CC1(C)S[C@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]…`
ZINC6617300	0.826	333.4 Da LogP 0.26 TPSA 92.5	✓ Ro5	✓ Clean	`CC1(C)S[C@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@@H…`
ZINC6617302	0.826	333.4 Da LogP 0.26 TPSA 92.5	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@@…`
ZINC100076444	0.800	255.4 Da LogP 4.19 TPSA 51.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCc1nnc(N)s1`
ZINC2293209	0.800	213.3 Da LogP 3.02 TPSA 51.8	✓ Ro5	✓ Clean	`CCCCCCCCc1nnc(N)s1`
ZINC238857300	0.776	340.4 Da LogP 0.92 TPSA 86.7	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccsc3)C(=O)N2[C@H]…`
ZINC3095105	0.762	228.3 Da LogP 0.34 TPSA 103.6	✓ Ro5	✓ Clean	`Nc1nnc(CCc2nnc(N)s2)s1`
ZINC1530774	0.740	350.4 Da LogP 0.70 TPSA 95.9	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@@H](NC(=O)COc3ccccc3)C(=O)N2[C…`
ZINC1726065	0.740	350.4 Da LogP 0.70 TPSA 95.9	✓ Ro5	✓ Clean	`CC1(C)S[C@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@@…`
ZINC3831281	0.740	350.4 Da LogP 0.70 TPSA 95.9	✓ Ro5	✓ Clean	`CC1(C)S[C@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H…`
ZINC3831282	0.740	350.4 Da LogP 0.70 TPSA 95.9	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@…`
ZINC3831283	0.740	350.4 Da LogP 0.70 TPSA 95.9	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@…`
ZINC5260860	0.740	350.4 Da LogP 0.70 TPSA 95.9	✓ Ro5	✓ Clean	`CC1(C)S[C@H]2[C@@H](NC(=O)COc3ccccc3)C(=O)N2[C@…`
ZINC9302321	0.740	350.4 Da LogP 0.70 TPSA 95.9	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@@H](NC(=O)COc3ccccc3)C(=O)N2[C…`
ZINC149502011	0.721	452.5 Da LogP 3.56 TPSA 115.9	✓ Ro5	✓ Clean	`Nc1nnc(CCCCc2ccc(NC(=O)Cc3cccc(OC(F)(F)F)c3)nn2…`
ZINC4217248	0.717	406.5 Da LogP 0.84 TPSA 102.0	✓ Ro5	✓ Clean	`CC(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)Cc3ccc…`
ZINC1560407504	0.714	348.4 Da LogP 0.16 TPSA 112.7	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)[C](N)c3ccccc3)C(=O)N…`
ZINC39340215	0.704	465.8 Da LogP 2.69 TPSA 75.7	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H…`
ZINC89698447	0.704	246.3 Da LogP -0.44 TPSA 98.7	✓ Ro5	✓ Clean	`NCCn1cc(C(=O)NCc2cccnc2)nn1`
ZINC4217251	0.667	433.6 Da LogP 1.66 TPSA 79.0	✓ Ro5	✓ Clean	`CCN(CC)CCOC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)Cc3cc…`
ZINC104310912	0.654	346.4 Da LogP 1.33 TPSA 86.7	✓ Ro5	✓ Clean	`CC1(C)S[C@H]2[C@H](NC(=O)/C=C\c3ccccc3)C(=O)N2[…`
ZINC13704471	0.654	349.4 Da LogP 0.32 TPSA 112.7	✓ Ro5	✓ Clean	`CC1(C)S[C@H]2[C@H](NC(=O)[C@@H](N)c3ccccc3)C(=O…`
ZINC1607283	0.654	349.4 Da LogP 0.32 TPSA 112.7	✓ Ro5	✓ Clean	`CC1(C)S[C@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)…`
ZINC226376956	0.654	338.4 Da LogP 1.07 TPSA 86.7	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@@H](NC(=O)c3ccccc3F)C(=O)N2[C@…`
ZINC2568903	0.654	349.4 Da LogP 0.32 TPSA 112.7	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@@H](NC(=O)[C@H](N)c3ccccc3)C(=…`
ZINC2786454	0.654	338.4 Da LogP 1.07 TPSA 86.7	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@@H](NC(=O)c3ccccc3F)C(=O)N2[C@…`
ZINC3649954	0.654	349.4 Da LogP 0.32 TPSA 112.7	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@@H](NC(=O)[C@@H](N)c3ccccc3)C(…`
ZINC3830217	0.654	349.4 Da LogP 0.32 TPSA 112.7	✓ Ro5	✓ Clean	`CC1(C)S[C@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)…`
ZINC3830218	0.654	349.4 Da LogP 0.32 TPSA 112.7	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O…`
ZINC3978033	0.654	378.4 Da LogP 0.49 TPSA 124.0	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](C(=O)O)c3ccccc…`
ZINC4523361	0.654	349.4 Da LogP 0.32 TPSA 112.7	✓ Ro5	✓ Clean	`CC1(C)S[C@H]2[C@@H](NC(=O)[C@@H](N)c3ccccc3)C(=…`
ZINC6393241	0.654	338.4 Da LogP 1.07 TPSA 86.7	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)c3ccccc3F)C(=O)N2[C@H…`
ZINC6393408	0.654	338.4 Da LogP 1.07 TPSA 86.7	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)c3ccccc3F)C(=O)N2[C@@…`
ZINC8665503	0.654	346.4 Da LogP 1.33 TPSA 86.7	✓ Ro5	✓ Clean	`CC1(C)S[C@H]2[C@H](NC(=O)/C=C/c3ccccc3)C(=O)N2[…`
ZINC8665504	0.654	346.4 Da LogP 1.33 TPSA 86.7	✓ Ro5	✓ Clean	`CC1(C)S[C@H]2[C@H](NC(=O)/C=C/c3ccccc3)C(=O)N2[…`
ZINC9212287	0.654	378.4 Da LogP 0.49 TPSA 124.0	✓ Ro5	✓ Clean	`CC1(C)S[C@H]2[C@H](NC(=O)[C@@H](C(=O)O)c3ccccc3…`

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.