Protein profile

KP13_00976

2-succinyl-6-hydroxy-2, 4-cyclohexadiene-1-carboxylate synthase

Genome: KpKP13

Gene: menH AHE43494.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GW97

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Amino acids 252

Annotations 3

Features 11

PDB binders 2

Druggability 0.728

Overview

Basic information about this protein and its source genome.

Accession: KP13_00976
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: menH AHE43494.1
Status: annotated
Amino acids: 252
Structure source: AlphaFold + ColabFold

4.2.99.20

GO:0009234 The chemical reactions and pathways resulting in the formation of any of the menaquinones. Structurally, menaquinones consist of a methylated naphthoquinone ring structure and side chains composed of a variable number of unsaturated isoprenoid residues. Menaquinones that have vitamin K activity and are known as vitamin K2. GO:0070205 Catalysis of the reaction: 5-enolpyruvoyl-6-hydroxy-2-succinyl-cyclohex-3-ene-1-carboxylate = (1R,6R)-2-succinyl-6-hydroxycyclohexa-2,4-diene-1-carboxylate + pyruvate.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 21.456
Human E-value: 4.34e-08
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 40.496
DEG E-value: 8.98e-61
Localization: Unknown
ColabFold pLDDT: 97.88

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 0.728

Structure A0A0H3GW97

Pocket Pocket 1

P2Rank 0.948

Structure A0A0H3GW97

Pocket Pocket 1

ColabFold model

FPocket 0.787 · Pocket 5

P2Rank 0.953 · Pocket 1

Core conservation Accessory gene

Roary core

CoreCruncher accessory

Gut microbiome 75 / 4744 genomes with a hit

Normalized 0.016

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 2 GO

Enzyme Commission (EC)

4.2.99.20

Gene Ontology (GO)

GO:0009234 The chemical reactions and pathways resulting in the formation of any of the menaquinones. Structurally, menaquinones consist of a methylated naphthoquinone ring structure and side chains composed of a variable number of unsaturated isoprenoid residues. Menaquinones that have vitamin K activity and are known as vitamin K2.
GO:0070205 Catalysis of the reaction: 5-enolpyruvoyl-6-hydroxy-2-succinyl-cyclohex-3-ene-1-carboxylate = (1R,6R)-2-succinyl-6-hydroxycyclohexa-2,4-diene-1-carboxylate + pyruvate.

Sequence Features

Domain/signature hits from InterPro and related databases.

11 records

Show feature table

Start	End	DB	Term	Name
17	243	Pfam	PF12697	Alpha/beta hydrolase family
17	243	InterPro	IPR000073	Alpha/beta hydrolase fold-1
15	250	NCBIfam	TIGR03695	2-succinyl-6-hydroxy-2,4-cyclohexadiene-1-carboxylate synthase
15	250	InterPro	IPR022485	2-succinyl-6-hydroxy-2,4-cyclohexadiene-1-carboxylate synthase
7	251	SUPERFAMILY	SSF53474	alpha/beta-Hydrolases
7	251	InterPro	IPR029058	Alpha/Beta hydrolase fold
15	251	PANTHER	PTHR42916	2-SUCCINYL-5-ENOLPYRUVYL-6-HYDROXY-3-CYCLOHEXENE-1-CARBOXYLATE SYNTHASE
14	251	Hamap	MF_01660	2-succinyl-6-hydroxy-2,4-cyclohexadiene-1-carboxylate synthase [menH].
14	251	InterPro	IPR022485	2-succinyl-6-hydroxy-2,4-cyclohexadiene-1-carboxylate synthase
1	250	Gene3D	G3DSA:3.40.50.1820	alpha/beta hydrolase
1	250	InterPro	IPR029058	Alpha/Beta hydrolase fold

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_A0A0H3GW97	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_00976	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
1				0.728
3				0.539
11				0.501
4				0.372

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	Sticks	Spheres	Surfaces	Score	Probability	Labels	Zoom	Positions
1				26.47	0.914

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				0.787
1				0.772

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	Sticks	Spheres	Surfaces	Score	Probability	Labels	Zoom	Positions
1				27.16	0.919

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.

152 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
164	4MYD	P37355	240.2 Da LogP -0.02 TPSA 111.9	✓ Ro5	✓ Clean	`C1=C[C@H]([C@@H](C(=C1)C(=O)CCC(=O)O)C(=O)O)O`
PYR	4MYS	P37355	88.1 Da LogP -0.34 TPSA 54.4	✓ Ro5	✓ Clean	`CC(=O)C(=O)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
CHEMBL3263577	Q8R2Y0	9.70	438.5 Da LogP 5.30 TPSA 71.2	1 viol.	✓ Clean	`O=C(N1CCCCC1c1ccccc1)n1cc(-c2ccc(-c3cccc(CO)c3)…`
CHEMBL3263579	Q8R2Y0	9.70	519.6 Da LogP 6.43 TPSA 71.3	2 viol.	✓ Clean	`O=C(c1cccc(-c2ccc(-c3cn(C(=O)N4CCCCC4c4ccccc4)n…`
CHEMBL3263582	Q8R2Y0	9.70	466.5 Da LogP 5.38 TPSA 88.3	1 viol.	✓ Clean	`O=C(O)c1cccc(-c2ccc(-c3cn(C(=O)N4CCCCC4Cc4ccccc…`
CHEMBL5274434	Q9BV23	8.70	517.5 Da LogP 5.11 TPSA 89.8	2 viol.	✓ Clean	`CC(C)(C)OC(=O)N1CCN(C(=O)n2cc(-c3ccc(OC(F)(F)F)…`
CHEMBL3895863	Q9BV23	8.60	542.6 Da LogP 4.53 TPSA 80.5	1 viol.	✓ Clean	`C#CCO[C@@H]1CC[C@H](Cc2ccccc2)N(C(=O)n2ncc(C(O)…`
CHEMBL3906477	Q9BV23	8.60	422.5 Da LogP 5.68 TPSA 51.0	1 viol.	✓ Clean	`O=C(N1CCCC[C@@H]1Cc1ccccc1)n1cc(-c2ccc(-c3ccccc…`
CHEMBL4279328	Q9BV23	8.60	420.5 Da LogP 5.45 TPSA 51.0	1 viol.	✓ Clean	`O=C(N1CCC=C[C@@H]1Cc1ccccc1)n1cc(-c2ccc(-c3cccc…`
CHEMBL4279884	Q9BV23	8.50	452.6 Da LogP 5.65 TPSA 60.2	1 viol.	✓ Clean	`O=C(N1CCCC[C@@H]1COCc1ccccc1)n1cc(-c2ccc(-c3ccc…`
CHEMBL4287766	Q9BV23	8.50	436.5 Da LogP 4.42 TPSA 71.2	✓ Ro5	✓ Clean	`O=C(N1C[C@H](O)C=C[C@@H]1Cc1ccccc1)n1cc(-c2ccc(…`
CHEMBL4581240	Q9BV23	8.44	531.5 Da LogP 4.98 TPSA 89.8	1 viol.	✓ Clean	`CC(C)(C)OC(=O)N1CCN(C(=O)n2cc(-c3ccc(OC(F)(F)F)…`
CHEMBL4289572	Q9BV23	8.30	466.5 Da LogP 4.40 TPSA 80.5	✓ Ro5	✓ Clean	`O=C(N1C[C@H](O)C=C[C@@H]1COCc1ccccc1)n1cc(-c2cc…`
CHEMBL4284689	Q9BV23	8.20	466.5 Da LogP 5.55 TPSA 69.5	1 viol.	✓ Clean	`O=C(N1CCC=C[C@@H]1COCc1ccccc1)n1cc(-c2ccc(Oc3cc…`
CHEMBL3318603	Q8R2Y0	8.00	320.4 Da LogP 2.82 TPSA 41.4	✓ Ro5	✓ Clean	`O=C(N1CCN(Cc2ccc3ccccc3c2)CC1)n1cccn1`
CHEMBL3318604	Q8R2Y0	8.00	334.4 Da LogP 3.13 TPSA 41.4	✓ Ro5	✓ Clean	`Cc1cnn(C(=O)N2CCN(Cc3ccc4ccccc4c3)CC2)c1`
CHEMBL3318612	Q8R2Y0	8.00	390.5 Da LogP 3.56 TPSA 50.6	✓ Ro5	✓ Clean	`Cc1cnn(C(=O)N2CCN(Cc3ccc(OCc4ccccc4)cc3)CC2)c1`
CHEMBL4277989	Q9BV23	8.00	466.5 Da LogP 4.40 TPSA 80.5	✓ Ro5	✓ Clean	`O=C(N1C[C@@H](O)C=C[C@@H]1COCc1ccccc1)n1cc(-c2c…`
CHEMBL4281842	Q9BV23	7.90	450.5 Da LogP 5.43 TPSA 60.2	1 viol.	✓ Clean	`O=C(N1CCC=C[C@@H]1COCc1ccccc1)n1cc(-c2ccc(-c3cc…`
CHEMBL4294845	Q9BV23	7.80	453.3 Da LogP 4.52 TPSA 60.2	✓ Ro5	✓ Clean	`O=C(N1CCC=C[C@@H]1COCc1ccccc1)n1cc(-c2ccc(Br)cc…`
CHEMBL3964338	Q9BV23	7.70	452.6 Da LogP 4.63 TPSA 71.2	✓ Ro5	✓ Clean	`O=C(N1CCCCC1Cc1ccccc1)n1ncc(C(O)(c2ccccc2)c2ccc…`
CHEMBL3970032	Q9BV23	7.60	488.5 Da LogP 4.91 TPSA 71.2	✓ Ro5	✓ Clean	`O=C(N1CCCCC1Cc1ccccc1)n1ncc(C(O)(c2ccc(F)cc2)c2…`
CHEMBL4291201	Q9BV23	7.60	420.5 Da LogP 5.45 TPSA 51.0	1 viol.	✓ Clean	`O=C(N1CCC=C[C@H]1Cc1ccccc1)n1cc(-c2ccc(-c3ccccc…`
CHEMBL4281906	Q9BV23	7.50	419.4 Da LogP 3.67 TPSA 103.4	✓ Ro5	✓ Clean	`O=C(N1CCC=C[C@@H]1COCc1ccccc1)n1cc(-c2ccc([N+](…`
CHEMBL2144065	Q9BV23	7.40	422.5 Da LogP 5.68 TPSA 51.0	1 viol.	✓ Clean	`O=C(N1CCCCC1Cc1ccccc1)n1cc(-c2ccc(-c3ccccc3)cc2…`
CHEMBL3897587	Q9BV23	7.40	558.6 Da LogP 5.31 TPSA 80.5	2 viol.	✓ Clean	`O=C(N1C[C@H](OCC2CC2)CC[C@@H]1Cc1ccccc1)n1ncc(C…`
CHEMBL3931744	Q9BV23	7.40	502.5 Da LogP 3.65 TPSA 91.5	1 viol.	✓ Clean	`O=C(N1C[C@H](O)C=C[C@@H]1Cc1ccccc1)n1ncc(C(O)(c…`
CHEMBL3974512	Q9BV23	7.40	452.6 Da LogP 4.63 TPSA 71.2	✓ Ro5	✓ Clean	`O=C(N1CCCCC1Cc1ccccc1)n1cc(C(O)(c2ccccc2)c2cccc…`
CHEMBL3613671	Q9BV23	7.36	354.5 Da LogP 2.92 TPSA 67.8	✓ Ro5	✓ Clean	`CN(C(=O)Oc1nsnc1N1CCOCC1)C1CCCCCCC1`
CHEMBL5284566	Q9BV23	7.36	340.4 Da LogP 2.53 TPSA 67.8	✓ Ro5	✓ Clean	`CN(C(=O)Oc1nsnc1N1CCOCC1)C1CCCCCC1`
CHEMBL3913807	Q9BV23	7.30	518.6 Da LogP 4.53 TPSA 80.5	1 viol.	✓ Clean	`CO[C@@H]1CC[C@H](Cc2ccccc2)N(C(=O)n2ncc(C(O)(c3…`
CHEMBL606201	Q8R2Y0	7.30	433.5 Da LogP 4.70 TPSA 85.1	✓ Ro5	✓ Clean	`O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2cccc(Oc3cc…`
CHEMBL5740302	Q9BV23	7.26	343.2 Da LogP 3.64 TPSA 38.8	✓ Ro5	✓ Clean	`COc1cccc2c1CN(C(=O)OC(C(F)(F)F)C(F)(F)F)C2`
CHEMBL5743322	Q9BV23	7.26	415.3 Da LogP 4.69 TPSA 38.8	✓ Ro5	✓ Clean	`O=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CC(Oc3cccc(F)c3…`
CHEMBL5753028	Q9BV23	7.26	385.4 Da LogP 1.53 TPSA 79.4	✓ Ro5	Alert	`CC1(C)C2C(=O)N(OC(=O)N3Cc4ccc(N5CCOCC5)cc4C3)C(…`
CHEMBL5756639	Q9BV23	7.26	438.4 Da LogP 3.24 TPSA 76.2	✓ Ro5	✓ Clean	`CC1(C)C2C(=O)N(OC(=O)N3CC4(CC(Oc5cccc(C(F)(F)F)…`
CHEMBL5758154	Q9BV23	7.26	446.4 Da LogP 2.87 TPSA 66.9	✓ Ro5	Alert	`O=C(OC(C(F)(F)F)C(F)(F)F)N1Cc2ccc(N3CCS(=O)(=O)…`
CHEMBL5768449	Q9BV23	7.26	402.3 Da LogP 3.69 TPSA 51.7	✓ Ro5	✓ Clean	`O=C(OC(C(F)(F)F)C(F)(F)F)N1CC2(CC(Oc3cncc(F)c3)…`
CHEMBL5772306	Q9BV23	7.26	413.3 Da LogP 4.17 TPSA 48.0	✓ Ro5	✓ Clean	`COc1cccc(OC2CC3(C2)CN(C(=O)OC(C(F)(F)F)C(F)(F)F…`
CHEMBL5782109	Q9BV23	7.26	406.1 Da LogP 4.44 TPSA 29.5	✓ Ro5	✓ Clean	`O=C(OC(C(F)(F)F)C(F)(F)F)N1CCc2c(Br)cccc2C1`
CHEMBL5788039	Q9BV23	7.26	382.3 Da LogP 4.23 TPSA 32.8	✓ Ro5	Alert	`O=C(OC(C(F)(F)F)C(F)(F)F)N1Cc2ccc(N3CCCC3)cc2C1`
CHEMBL5821624	Q9BV23	7.26	398.3 Da LogP 3.47 TPSA 42.0	✓ Ro5	Alert	`O=C(OC(C(F)(F)F)C(F)(F)F)N1Cc2ccc(N3CCOCC3)cc2C1`
CHEMBL5825092	Q9BV23	7.26	400.3 Da LogP 3.57 TPSA 42.0	✓ Ro5	✓ Clean	`CN(C)CCOc1ccc2c(c1)CN(C(=O)OC(C(F)(F)F)C(F)(F)F…`
CHEMBL5832448	Q9BV23	7.26	406.1 Da LogP 4.44 TPSA 29.5	✓ Ro5	✓ Clean	`O=C(OC(C(F)(F)F)C(F)(F)F)N1CCc2cc(Br)ccc2C1`
CHEMBL5851382	Q9BV23	7.26	467.3 Da LogP 5.06 TPSA 48.0	1 viol.	✓ Clean	`O=C(OC(C(F)(F)F)C(F)(F)F)N1CC2(CC(Oc3cccc(OC(F)…`
CHEMBL5855121	Q9BV23	7.26	415.3 Da LogP 4.69 TPSA 38.8	✓ Ro5	✓ Clean	`O=C(OC(C(F)(F)F)C(F)(F)F)N1CC2(CCC(Oc3cccc(F)c3…`
CHEMBL5859637	Q9BV23	7.26	437.3 Da LogP 5.45 TPSA 38.8	1 viol.	✓ Clean	`COc1ccc(-c2ccc3c(c2)CN(C(=O)OC(C(F)(F)F)C(F)(F)…`
CHEMBL5860073	Q9BV23	7.26	393.2 Da LogP 2.50 TPSA 66.9	✓ Ro5	✓ Clean	`CC1(C)C2C(=O)N(OC(=O)N3CCc4c(Br)cccc4C3)C(=O)C21`
CHEMBL5864851	Q9BV23	7.26	440.4 Da LogP 4.50 TPSA 42.0	✓ Ro5	✓ Clean	`O=C(OC(C(F)(F)F)C(F)(F)F)N1Cc2ccc(OCCN3CCCCC3)c…`
CHEMBL5874842	Q9BV23	7.26	403.4 Da LogP 2.15 TPSA 89.0	✓ Ro5	✓ Clean	`CC1(C)C2C(=O)N(OC(=O)N3CC4(CCC(Oc5cncc(F)c5)C4)…`
CHEMBL5893433	Q9BV23	7.26	389.3 Da LogP 4.37 TPSA 38.8	✓ Ro5	✓ Clean	`O=C(OC(C(F)(F)F)C(F)(F)F)N1Cc2ccc(OCCCF)cc2C1`
CHEMBL5901346	Q9BV23	7.26	368.1 Da LogP 2.87 TPSA 49.8	✓ Ro5	✓ Clean	`O=C(O[C@H](CO)C(F)(F)F)N1CCc2c(Br)cccc2C1`
CHEMBL5913237	Q9BV23	7.26	373.2 Da LogP 3.65 TPSA 48.0	✓ Ro5	✓ Clean	`COc1cc2c(cc1OC)CN(C(=O)OC(C(F)(F)F)C(F)(F)F)C2`
CHEMBL5937515	Q9BV23	7.26	389.3 Da LogP 5.30 TPSA 29.5	1 viol.	✓ Clean	`O=C(OC(C(F)(F)F)C(F)(F)F)N1Cc2ccc(-c3ccccc3)cc2…`
CHEMBL5945082	Q9BV23	7.26	475.4 Da LogP 5.95 TPSA 48.0	1 viol.	✓ Clean	`O=C(OC(C(F)(F)F)C(F)(F)F)N1CC2(CC(Oc3cccc(Oc4cc…`
CHEMBL5949603	Q9BV23	7.26	357.2 Da LogP 3.68 TPSA 38.8	✓ Ro5	✓ Clean	`COc1cccc2c1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)C2`
CHEMBL5950082	Q9BV23	7.26	456.3 Da LogP 2.87 TPSA 68.3	✓ Ro5	✓ Clean	`O=C(COc1ccc2c(c1)CN(C(=O)OC(C(F)(F)F)C(F)(F)F)C…`
CHEMBL5962041	Q9BV23	7.26	416.3 Da LogP 4.08 TPSA 51.7	✓ Ro5	✓ Clean	`O=C(OC(C(F)(F)F)C(F)(F)F)N1CC2(CCC(Oc3cncc(F)c3…`
CHEMBL5962440	Q9BV23	7.26	406.1 Da LogP 4.44 TPSA 29.5	✓ Ro5	✓ Clean	`O=C(OC(C(F)(F)F)C(F)(F)F)N1CCc2cccc(Br)c2C1`
CHEMBL5965548	Q9BV23	7.26	451.3 Da LogP 5.18 TPSA 38.8	1 viol.	✓ Clean	`O=C(OC(C(F)(F)F)C(F)(F)F)N1CC2(CC(Oc3cccc(C(F)(…`
CHEMBL5983321	Q9BV23	7.26	329.2 Da LogP 3.34 TPSA 49.8	✓ Ro5	✓ Clean	`O=C(OC(C(F)(F)F)C(F)(F)F)N1Cc2ccc(O)cc2C1`
CHEMBL5985697	Q9BV23	7.26	392.1 Da LogP 4.39 TPSA 29.5	✓ Ro5	✓ Clean	`O=C(OC(C(F)(F)F)C(F)(F)F)N1Cc2ccc(Br)cc2C1`
CHEMBL5996161	Q9BV23	7.26	403.3 Da LogP 4.41 TPSA 38.8	✓ Ro5	✓ Clean	`O=C(OC(C(F)(F)F)C(F)(F)F)N1CCc2c(cccc2OCCCF)C1`
CHEMBL5998219	Q9BV23	7.26	383.3 Da LogP 4.42 TPSA 38.8	✓ Ro5	✓ Clean	`O=C(OC(C(F)(F)F)C(F)(F)F)N1Cc2ccc(OCC3CC3)cc2C1`
CHEMBL6009697	Q9BV23	7.26	393.2 Da LogP 4.28 TPSA 38.8	✓ Ro5	✓ Clean	`O=C(OC(C(F)(F)F)C(F)(F)F)N1Cc2ccc(OCC(F)F)cc2C1`
CHEMBL6015117	Q9BV23	7.26	357.2 Da LogP 3.68 TPSA 38.8	✓ Ro5	✓ Clean	`COc1ccc2c(c1)CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)C2`
CHEMBL6022031	Q9BV23	7.26	523.4 Da LogP 6.56 TPSA 38.8	2 viol.	✓ Clean	`O=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CC(OC(c3ccc(F)c…`
CHEMBL6029886	Q9BV23	7.26	441.4 Da LogP 3.38 TPSA 54.0	✓ Ro5	✓ Clean	`O=C(OC(C(F)(F)F)C(F)(F)F)N1Cc2ccc(NCCN3CCOCC3)c…`
CHEMBL6035930	Q9BV23	7.26	327.2 Da LogP 3.67 TPSA 29.5	✓ Ro5	✓ Clean	`O=C(OC(C(F)(F)F)C(F)(F)F)N1CCc2ccccc2C1`
CHEMBL6040703	Q9BV23	7.26	401.3 Da LogP 4.30 TPSA 38.8	✓ Ro5	✓ Clean	`O=C(OC(C(F)(F)F)C(F)(F)F)N1CC2(CC(Oc3cccc(F)c3)…`
CHEMBL6052770	Q9BV23	7.26	426.4 Da LogP 4.11 TPSA 42.0	✓ Ro5	✓ Clean	`O=C(OC(C(F)(F)F)C(F)(F)F)N1Cc2ccc(OCCN3CCCC3)cc…`
CHEMBL3318590	Q8R2Y0	7.22	204.2 Da LogP 1.21 TPSA 61.9	✓ Ro5	✓ Clean	`N#Cc1cnn(C(=O)N2CCCCC2)c1`
CHEMBL600429	Q8R2Y0	7.22	434.5 Da LogP 4.10 TPSA 98.0	✓ Ro5	✓ Clean	`O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2cccc(Oc3cc…`
CHEMBL4068554	Q9BV23	7.16	437.5 Da LogP 5.15 TPSA 85.5	1 viol.	✓ Clean	`CN(Cc1cccc(-c2ccncc2)c1)C(=O)Oc1ccc(-c2ccc(C(N)…`
CHEMBL4462665	Q8R2Y0	7.07	415.5 Da LogP 3.51 TPSA 74.4	✓ Ro5	✓ Clean	`N#Cc1cnn(C(=O)N2CCCN(Cc3ccc(OCc4ccccc4)cc3)CC2)…`
CHEMBL4469632	Q9BV23	7.04	554.5 Da LogP 4.80 TPSA 68.4	1 viol.	✓ Clean	`Cn1ncc2cc(C(c3ccc4c(cnn4C)c3)N3CCN(C(=O)OC(C(F)…`
CHEMBL4289712	Q9BV23	7.00	450.5 Da LogP 5.43 TPSA 60.2	1 viol.	✓ Clean	`O=C(N1CCC=C[C@H]1COCc1ccccc1)n1cc(-c2ccc(-c3ccc…`
CHEMBL4436074	Q9BV23	7.00	517.5 Da LogP 3.44 TPSA 70.2	1 viol.	✓ Clean	`CS(=O)(=O)c1ccc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)…`
CHEMBL3922787	Q9BV23	6.90	518.6 Da LogP 4.53 TPSA 80.5	1 viol.	✓ Clean	`CO[C@H]1CC[C@H](Cc2ccccc2)N(C(=O)n2ncc(C(O)(c3c…`
CHEMBL3613161	Q9BV23	6.89	313.3 Da LogP 2.59 TPSA 100.4	✓ Ro5	✓ Clean	`O=c1oc(Oc2ccccc2)nn1Cc1cccc([N+](=O)[O-])c1`
CHEMBL3979183	Q9BV23	6.89	450.4 Da LogP 3.83 TPSA 50.6	✓ Ro5	✓ Clean	`Cn1cc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c(-c…`
CHEMBL591688	Q8R2Y0	6.89	436.3 Da LogP 3.38 TPSA 96.1	✓ Ro5	Alert	`O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2cc(Br)ccc2…`
CHEMBL597515	Q8R2Y0	6.82	391.4 Da LogP 4.06 TPSA 75.9	✓ Ro5	✓ Clean	`O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2ccc3ccccc3…`
CHEMBL3897762	Q9BV23	6.80	468.6 Da LogP 4.46 TPSA 80.5	✓ Ro5	✓ Clean	`O=C(N1CCCCC1COc1ccccc1)n1ncc(C(O)(c2ccccc2)c2cc…`
CHEMBL3912754	Q9BV23	6.80	504.5 Da LogP 3.88 TPSA 91.5	1 viol.	✓ Clean	`O=C(N1C[C@H](O)CC[C@@H]1Cc1ccccc1)n1ncc(C(O)(c2…`
CHEMBL3941507	Q9BV23	6.80	518.6 Da LogP 4.91 TPSA 80.5	1 viol.	✓ Clean	`COc1cccc(CC2CCCCN2C(=O)n2ncc(C(O)(c3ccc(F)cc3)c…`
CHEMBL4288486	Q9BV23	6.80	374.4 Da LogP 3.76 TPSA 60.2	✓ Ro5	✓ Clean	`O=C(N1CCC=C[C@@H]1COCc1ccccc1)n1cc(-c2ccccc2)nn1`
CHEMBL3894067	Q9BV23	6.77	484.8 Da LogP 4.49 TPSA 50.6	✓ Ro5	✓ Clean	`Cn1cc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c(-c…`
CHEMBL599731	Q8R2Y0	6.75	501.4 Da LogP 6.05 TPSA 92.9	2 viol.	✓ Clean	`O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCC(C(O)(c2ccc(Cl…`
CHEMBL604948	Q8R2Y0	6.75	491.4 Da LogP 5.07 TPSA 98.3	1 viol.	✓ Clean	`O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2ccc(-c3ccc…`
CHEMBL3910417	Q9BV23	6.74	448.4 Da LogP 3.81 TPSA 58.6	✓ Ro5	✓ Clean	`O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(C(c2cccnc2)c2ccc…`
CHEMBL4584757	Q9BV23	6.72	404.7 Da LogP 4.09 TPSA 32.8	✓ Ro5	✓ Clean	`O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(Cl)cc2)CC1`
CHEMBL3916842	Q9BV23	6.70	504.5 Da LogP 4.74 TPSA 80.5	1 viol.	✓ Clean	`O=C(N1CCCCC1COc1ccccc1)n1ncc(C(O)(c2ccc(F)cc2)c…`
CHEMBL3921538	Q9BV23	6.70	522.5 Da LogP 4.88 TPSA 80.5	1 viol.	✓ Clean	`O=C(N1CCCCC1COc1ccc(F)cc1)n1ncc(C(O)(c2ccc(F)cc…`
CHEMBL3983619	Q9BV23	6.70	504.5 Da LogP 3.88 TPSA 91.5	1 viol.	✓ Clean	`O=C(N1C[C@@H](O)CC[C@@H]1Cc1ccccc1)n1ncc(C(O)(c…`
CHEMBL3318611	Q8R2Y0	6.66	376.5 Da LogP 3.25 TPSA 50.6	✓ Ro5	✓ Clean	`O=C(N1CCN(Cc2ccc(OCc3ccccc3)cc2)CC1)n1cccn1`
CHEMBL601243	Q8R2Y0	6.66	423.5 Da LogP 4.64 TPSA 75.9	✓ Ro5	✓ Clean	`O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2ccc(-c3ccc…`
CHEMBL601244	Q8R2Y0	6.66	407.4 Da LogP 4.17 TPSA 89.1	✓ Ro5	✓ Clean	`O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2ccc(-c3ccc…`
CHEMBL3903742	Q9BV23	6.60	518.6 Da LogP 4.91 TPSA 80.5	1 viol.	✓ Clean	`COc1ccc(CC2CCCCN2C(=O)n2ncc(C(O)(c3ccc(F)cc3)c3…`
CHEMBL3904310	Q9BV23	6.60	502.5 Da LogP 3.65 TPSA 91.5	1 viol.	✓ Clean	`O=C(N1C[C@@H](O)C=C[C@@H]1Cc1ccccc1)n1ncc(C(O)(…`
CHEMBL3945728	Q9BV23	6.60	507.4 Da LogP 5.05 TPSA 36.0	2 viol.	✓ Clean	`O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(C(F)(F)F)…`
CHEMBL4277826	Q9BV23	6.60	466.5 Da LogP 4.40 TPSA 80.5	✓ Ro5	✓ Clean	`O=C(N1CC=C[C@@H](O)[C@H]1COCc1ccccc1)n1cc(-c2cc…`

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
ZINC299817132	1.000	481.6 Da LogP 4.86 TPSA 93.1	✓ Ro5	✓ Clean	`CC1(C)CCc2cc(S(=O)(=O)N(CC(=O)O)Cc3ccc(Oc4ccccc…`
ZINC473127446	1.000	354.5 Da LogP 2.92 TPSA 67.8	✓ Ro5	✓ Clean	`CN(C(=O)Oc1nsnc1N1CCOCC1)C1CCCCCCC1`
ZINC5188392	1.000	394.5 Da LogP 4.64 TPSA 101.4	✓ Ro5	✓ Clean	`O=C(NCCCCCCNC(=O)ON=C1CCCCC1)ON=C1CCCCC1`
ZINC4583060	0.794	212.3 Da LogP 2.83 TPSA 50.7	✓ Ro5	✓ Clean	`CCCCNC(=O)ON=C1CCCCC1`
ZINC72138441	0.788	390.5 Da LogP 3.79 TPSA 71.2	✓ Ro5	✓ Clean	`CC[C@@H]1CCCCN1C(=O)n1ncc(C(O)(c2ccccc2)c2ccccc…`
ZINC72138442	0.788	390.5 Da LogP 3.79 TPSA 71.2	✓ Ro5	✓ Clean	`CC[C@H]1CCCCN1C(=O)n1ncc(C(O)(c2ccccc2)c2ccccc2…`
ZINC19823709	0.764	417.5 Da LogP 4.35 TPSA 75.9	✓ Ro5	✓ Clean	`O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(Cc2cccc(Oc3ccc…`
ZINC221841749	0.741	413.5 Da LogP 4.36 TPSA 36.0	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)N1CCN(Cc2ccc(C(F)(F)F)cc2N2CCCC2)…`
ZINC19782466	0.731	375.4 Da LogP 3.71 TPSA 66.7	✓ Ro5	✓ Clean	`O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(Cc2ccc3ccccc3c…`
ZINC1848350701	0.727	456.9 Da LogP 2.74 TPSA 82.6	✓ Ro5	✓ Clean	`O=C1[C@H]2CN(Cc3ccc(Cl)cc3)CCN2C(=O)N1OC(=O)N1C…`
ZINC1848350702	0.727	456.9 Da LogP 2.74 TPSA 82.6	✓ Ro5	✓ Clean	`O=C1[C@@H]2CN(Cc3ccc(Cl)cc3)CCN2C(=O)N1OC(=O)N1…`
ZINC1218024	0.692	406.3 Da LogP 3.38 TPSA 69.9	✓ Ro5	Alert	`O=[N+]([O-])c1ccc(CN2CCN(Cc3cc(Br)ccc3O)CC2)cc1`
ZINC114561906	0.689	308.1 Da LogP 2.90 TPSA 20.3	✓ Ro5	✓ Clean	`O=C(N1CCc2c(Br)cccc2C1)C(F)(F)F`
ZINC653720296	0.681	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	0.681	463.5 Da LogP 2.95 TPSA 89.8	✓ Ro5	✓ Clean	`O=C1[C@H](c2ccc(F)cc2)[C@@H](c2ccc3c(c2)OCO3)N1…`
ZINC19789907	0.679	405.5 Da LogP 3.47 TPSA 75.9	✓ Ro5	✓ Clean	`O=C(COc1ccc2ccccc2c1)N1CCN(Cc2ccc([N+](=O)[O-])…`
ZINC2384425014	0.673	331.4 Da LogP 3.48 TPSA 59.2	✓ Ro5	✓ Clean	`CN(Cc1ccncc1)Cc1cccc(-c2ccc(C(N)=O)cc2)c1`
ZINC19889994	0.655	453.5 Da LogP 3.89 TPSA 93.0	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(Cc3cccc(Oc4ccc…`
ZINC97033838	0.655	327.4 Da LogP 1.89 TPSA 44.6	✓ Ro5	✓ Clean	`CN(C)C(=O)N1CCN(Cc2cn(C)nc2-c2ccccc2)CC1`
ZINC19634123	0.651	282.8 Da LogP 2.61 TPSA 32.8	✓ Ro5	✓ Clean	`CCOC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1`
ZINC21148112	0.646	312.2 Da LogP 3.74 TPSA 29.5	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)N1CCc2c(Br)cccc2C1`
ZINC82566156	0.636	256.1 Da LogP 2.58 TPSA 29.5	✓ Ro5	✓ Clean	`COC(=O)N1CCc2cc(Br)ccc21`
ZINC72399897	0.634	256.4 Da LogP 3.85 TPSA 38.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)OC[C@@H]1CO1`
ZINC72399898	0.634	256.4 Da LogP 3.85 TPSA 38.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)OC[C@H]1CO1`
ZINC72399899	0.634	284.4 Da LogP 4.63 TPSA 38.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC(=O)OC[C@@H]1CO1`
ZINC72399900	0.634	284.4 Da LogP 4.63 TPSA 38.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC(=O)OC[C@H]1CO1`
ZINC97978711	0.634	228.3 Da LogP 3.07 TPSA 38.8	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)OC[C@@H]1CO1`
ZINC97978712	0.634	228.3 Da LogP 3.07 TPSA 38.8	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)OC[C@H]1CO1`
ZINC97978713	0.634	200.3 Da LogP 2.29 TPSA 38.8	✓ Ro5	✓ Clean	`CCCCCCCC(=O)OC[C@@H]1CO1`
ZINC97978714	0.634	200.3 Da LogP 2.29 TPSA 38.8	✓ Ro5	✓ Clean	`CCCCCCCC(=O)OC[C@H]1CO1`
ZINC19773654	0.633	331.4 Da LogP 3.19 TPSA 36.4	✓ Ro5	✓ Clean	`O=C(c1ccncc1)N1CCN(Cc2ccc3ccccc3c2)CC1`
ZINC19851700	0.632	456.3 Da LogP 2.57 TPSA 104.0	✓ Ro5	Alert	`O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(Cc3cc(Br)ccc3O…`
ZINC26894151	0.630	298.2 Da LogP 3.75 TPSA 29.5	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)N1CCc2cc(Br)ccc21`
ZINC91353012	0.630	254.7 Da LogP 2.99 TPSA 42.4	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)N1Cc2ccc(Cl)nc2C1`
ZINC243956893	0.630	314.4 Da LogP 1.29 TPSA 61.6	✓ Ro5	✓ Clean	`Cn1cc(CN2CCN(CC(=O)O)CC2)c(-c2ccccc2)n1`
ZINC19359479	0.622	372.5 Da LogP 4.58 TPSA 15.7	✓ Ro5	✓ Clean	`c1ccc(COc2ccc(CN3CCN(Cc4ccccc4)CC3)cc2)cc1`
ZINC44605594	0.622	310.8 Da LogP 3.39 TPSA 32.8	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1`
ZINC97033830	0.621	341.5 Da LogP 1.34 TPSA 53.4	✓ Ro5	✓ Clean	`CCNC(=O)CN1CCN(Cc2cn(C)nc2-c2ccccc2)CC1`
ZINC32721382	0.618	417.5 Da LogP 3.38 TPSA 54.9	✓ Ro5	✓ Clean	`O=C(COc1ccc(OCc2ccccc2)cc1)N1CCN(Cc2ccncc2)CC1`
ZINC19552369	0.615	385.4 Da LogP 2.57 TPSA 85.2	✓ Ro5	✓ Clean	`COc1ccc(CN2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)…`
ZINC892124826	0.615	341.4 Da LogP 1.90 TPSA 65.9	✓ Ro5	✓ Clean	`C[C@H](O)C(=O)N1CCN(Cc2cccc(Oc3ccccn3)c2)CC1`
ZINC892124827	0.615	341.4 Da LogP 1.90 TPSA 65.9	✓ Ro5	✓ Clean	`C[C@@H](O)C(=O)N1CCN(Cc2cccc(Oc3ccccn3)c2)CC1`
ZINC23243417	0.612	409.4 Da LogP 4.78 TPSA 49.6	✓ Ro5	Alert	`O=[N+]([O-])c1ccc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)c…`
ZINC32840817	0.609	356.5 Da LogP 4.92 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCC/C=C\CCCCCCCC(=O)OC(CO)CO`
ZINC32840818	0.609	356.5 Da LogP 4.92 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCC/C=C/CCCCCCCC(=O)OC(CO)CO`
ZINC891529447	0.606	340.4 Da LogP 2.72 TPSA 57.7	✓ Ro5	✓ Clean	`CCNC(=O)N1CCN(Cc2cccc(Oc3ccccn3)c2)CC1`
ZINC26894157	0.605	298.2 Da LogP 3.70 TPSA 29.5	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)N1Cc2ccc(Br)cc2C1`
ZINC19831841	0.604	330.4 Da LogP 3.80 TPSA 23.6	✓ Ro5	✓ Clean	`O=C(c1ccccc1)N1CCN(Cc2ccc3ccccc3c2)CC1`
ZINC86863	0.604	229.3 Da LogP 0.30 TPSA 64.5	✓ Ro5	✓ Clean	`CC(=O)Oc1nsnc1N1CCOCC1`
ZINC12556441	0.603	443.0 Da LogP 2.82 TPSA 39.3	✓ Ro5	Alert	`COc1ccc(N2CCN(CC(=O)N3CCN(Cc4ccc(Cl)cc4)CC3)CC2…`

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.