Protein profile

VK055_1259

glycosyl hydrolases 18 family protein

Genome: KpATCC43816

Gene: AIK79882.1 Structure source: Experimental + ColabFold UniProt A6T7R3

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Amino acids 417

Annotations 3

Features 24

PDB binders 5

Druggability 0.339

Overview

Basic information about this protein and its source genome.

Accession: VK055_1259
Assembly: Klebsiella pneumoniae subsp. pneumoniae strain ATCC 43816 KPPR1, complete genome
Gene: AIK79882.1
Status: annotated
Amino acids: 417
Structure source: Experimental + ColabFold

GO:0004553 Catalysis of the hydrolysis of any O-glycosyl bond. GO:0005975 The chemical reactions and pathways involving carbohydrates, any of a group of organic compounds based of the general formula Cx(H2O)y. GO:0008061 Binding to chitin, a linear polysaccharide consisting of beta-(1->4)-linked N-acetyl-D-glucosamine residues.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 36.842
Human E-value: 5.07e-07
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 0.0
Localization: Unknown
ColabFold pLDDT: 95.62

Selected Druggability evidence

PDB experimental structure

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 0.339

Structure 3QOK

Pocket Pocket 8

P2Rank 0.939

Structure 3QOK

Pocket Pocket 1

ColabFold model

FPocket 0.111 · Pocket 21

P2Rank 0.943 · Pocket 1

Core conservation Accessory gene

Roary core

CoreCruncher accessory

Gut microbiome 42 / 4744 genomes with a hit

Normalized 0.009

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

3 GO

Gene Ontology (GO)

GO:0004553 Catalysis of the hydrolysis of any O-glycosyl bond.
GO:0005975 The chemical reactions and pathways involving carbohydrates, any of a group of organic compounds based of the general formula Cx(H2O)y.
GO:0008061 Binding to chitin, a linear polysaccharide consisting of beta-(1->4)-linked N-acetyl-D-glucosamine residues.

Sequence Features

Domain/signature hits from InterPro and related databases.

24 records

Show feature table

Start	End	DB	Term	Name
25	400	CDD	cd06548	GH18_chitinase
1	20	Phobius	SIGNAL_PEPTIDE	Signal peptide region
4	15	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
145	153	ProSitePatterns	PS01095	Glycosyl hydrolases family 18 (GH18) active site signature.
145	153	InterPro	IPR001579	Glycosyl hydrolases family 18 (GH18) active site
16	20	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
26	400	Pfam	PF00704	Glycosyl hydrolases family 18
26	400	InterPro	IPR001223	Glycoside hydrolase family 18, catalytic domain
20	403	SUPERFAMILY	SSF51445	(Trans)glycosidases
20	403	InterPro	IPR017853	Glycoside hydrolase superfamily
21	417	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
289	356	SUPERFAMILY	SSF54556	Chitinase insertion domain
289	356	InterPro	IPR029070	Chitinase insertion domain superfamily
1	20	SignalP_EUK	SignalP-noTM	SignalP-noTM
278	371	Gene3D	G3DSA:3.10.50.10	-
278	371	InterPro	IPR029070	Chitinase insertion domain superfamily
1	17	SignalP_GRAM_POSITIVE	SignalP-TM	SignalP-TM
42	412	PANTHER	PTHR11177	CHITINASE
18	417	Gene3D	G3DSA:3.20.20.80	Glycosidases
23	400	SMART	SM00636	2g34
23	400	InterPro	IPR011583	Chitinase II
23	416	ProSiteProfiles	PS51910	Glycosyl hydrolases family 18 (GH18) domain profile.
23	416	InterPro	IPR001223	Glycoside hydrolase family 18, catalytic domain
1	3	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.

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

1 + 1

Experimental PDB entries and predicted models. Click Switch to display a different structure in the viewer.

Entry	Method	Resolution	Chain	Coverage	Links	Status
PDB 3QOK	X-ray	20.00 Å	-	—	PDBe RCSB PDBj File	Viewing
ColabFold VK055_1259	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
8				0.339

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	31.57	0.939
2	3.56	0.132
3	1.82	0.035
4	1.37	0.016
5	1.09	0.007

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	31.18	0.937
2	2.99	0.097
3	1.51	0.022
4	1.45	0.019

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.

155 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
AO3	6HM1	A8GFD6	622.6 Da LogP -6.05 TPSA 261.6	3 viol.	✓ Clean	`CC(=O)N[C@@H]1[C@@H]([C@@H]([C@H](O[C@H]1O[C@@H…`
BTB	6LE8	Q11174	209.2 Da LogP -3.01 TPSA 104.4	✓ Ro5	✓ Clean	`C(CO)N(CCO)C(CO)(CO)CO`
EA9	6LE7	Q11174	470.5 Da LogP 4.72 TPSA 100.6	✓ Ro5	✓ Clean	`CCCOc1ccc(cc1OC)[C@@H]2c3c(n[nH]c3C(=O)N2Cc4ccc…`
EAF	6LE8	Q11174	426.5 Da LogP 4.32 TPSA 91.3	✓ Ro5	✓ Clean	`CCOc1ccc(cc1)[C@@H]2c3c(n[nH]c3C(=O)N2Cc4cccnc4…`
MXE	6KST	F8WSX2	76.1 Da LogP -0.37 TPSA 29.5	✓ Ro5	✓ Clean	`COCCO`

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
CHEMBL4643001	Q9BZP6	9.15	486.5 Da LogP 4.23 TPSA 77.3	✓ Ro5	✓ Clean	`CN1C[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3n[nH]c(N)n3)C…`
CHEMBL4635305	Q9BZP6	8.85	452.0 Da LogP 3.57 TPSA 77.3	✓ Ro5	✓ Clean	`CN1C[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3n[nH]c(N)n3)C…`
CHEMBL4756869	Q9BZP6	8.80	433.0 Da LogP 3.37 TPSA 83.3	✓ Ro5	✓ Clean	`CC(C)C[C@H]1CN(C2CCN(c3nc(N)n[nH]3)CC2)[C@@H](C…`
CHEMBL4634943	Q9BZP6	8.70	427.0 Da LogP 3.46 TPSA 94.3	✓ Ro5	✓ Clean	`Nc1nc(N2CCC(N(CCc3ccc(Cl)cc3)Cc3cccc(O)c3)CC2)n…`
CHEMBL4637417	Q9BZP6	8.70	427.0 Da LogP 3.46 TPSA 94.3	✓ Ro5	Alert	`Nc1nc(N2CCC(N(CCc3ccc(Cl)cc3)Cc3ccccc3O)CC2)n[n…`
CHEMBL4077644	Q9BZP6	8.52	445.4 Da LogP 4.41 TPSA 74.1	✓ Ro5	✓ Clean	`Nc1n[nH]c(N2CCC(N(CCc3ccc(Cl)cc3)Cc3ccccc3Cl)CC…`
CHEMBL4794014	Q9BZP6	8.47	419.0 Da LogP 2.98 TPSA 83.3	✓ Ro5	✓ Clean	`CC(C)[C@H]1CN(C2CCN(c3nc(N)n[nH]3)CC2)[C@@H](Cc…`
CHEMBL4646309	Q9BZP6	8.40	445.4 Da LogP 4.41 TPSA 74.1	✓ Ro5	✓ Clean	`Nc1nc(N2CCC(N(CCc3ccc(Cl)cc3)Cc3ccc(Cl)cc3)CC2)…`
QGB	Q9BZP6	8.32	390.9 Da LogP 2.34 TPSA 83.3	✓ Ro5	✓ Clean	`C[C@H]1CN([C@H](CO1)Cc2ccc(cc2)Cl)C3CCN(CC3)c4[…`
95Q	Q9BZP6	8.30	411.0 Da LogP 3.75 TPSA 74.1	✓ Ro5	✓ Clean	`c1ccc(cc1)CN(CCc2ccc(cc2)Cl)C3CCN(CC3)c4[nH]nc(…`
CHEMBL4632547	Q9BZP6	8.30	463.4 Da LogP 4.55 TPSA 74.1	✓ Ro5	✓ Clean	`Nc1nc(N2CCC(N(CCc3ccc(Cl)cc3)Cc3ccc(F)cc3Cl)CC2…`
CHEMBL4646247	Q9BZP6	8.30	446.9 Da LogP 4.03 TPSA 74.1	✓ Ro5	✓ Clean	`Nc1nc(N2CCC(N(CCc3ccc(Cl)cc3)Cc3cc(F)ccc3F)CC2)…`
CHEMBL4649081	Q9BZP6	8.22	445.4 Da LogP 4.41 TPSA 74.1	✓ Ro5	✓ Clean	`Nc1nc(N2CCC(N(CCc3ccc(Cl)cc3)Cc3cccc(Cl)c3)CC2)…`
CHEMBL4789376	Q9BZP6	8.17	406.9 Da LogP 1.31 TPSA 103.5	✓ Ro5	✓ Clean	`Nc1n[nH]c(N2CCC(N3C[C@H](CO)OC[C@@H]3Cc3ccc(Cl)…`
CHEMBL4648962	Q9BZP6	8.15	457.0 Da LogP 3.65 TPSA 83.3	✓ Ro5	✓ Clean	`Nc1nc(N2CCC(N3Cc4cc(F)ccc4OC[C@@H]3Cc3ccc(Cl)cc…`
CHEMBL4764430	Q9BZP6	8.15	435.0 Da LogP 2.09 TPSA 103.5	✓ Ro5	✓ Clean	`CC(C)(O)[C@H]1CN(C2CCN(c3nc(N)n[nH]3)CC2)[C@@H]…`
CHEMBL4638897	Q9BZP6	8.10	473.4 Da LogP 4.17 TPSA 83.3	✓ Ro5	✓ Clean	`Nc1nc(N2CCC(N3Cc4cc(Cl)ccc4OC[C@@H]3Cc3ccc(Cl)c…`
95K	Q9BZP6	8.06	421.4 Da LogP 3.32 TPSA 74.1	✓ Ro5	✓ Clean	`CC(C)CN(CCc1ccc(cc1)Br)C2CCN(CC2)c3[nH]c(nn3)N`
CHEMBL4082060	Q9BZP6	8.06	417.0 Da LogP 4.13 TPSA 74.1	✓ Ro5	✓ Clean	`Nc1n[nH]c(N2CCC(N(CCc3ccc(Cl)cc3)CC3CCCCC3)CC2)…`
CHEMBL4755139	Q9BZP6	8.05	420.9 Da LogP 1.97 TPSA 92.5	✓ Ro5	✓ Clean	`COC[C@H]1CN(C2CCN(c3nc(N)n[nH]3)CC2)[C@@H](Cc2c…`
CHEMBL4642053	Q9BZP6	7.92	479.0 Da LogP 4.77 TPSA 74.1	✓ Ro5	✓ Clean	`Nc1nc(N2CCC(N(CCc3ccc(Cl)cc3)Cc3cccc(C(F)(F)F)c…`
CHEMBL4644319	Q9BZP6	7.92	402.9 Da LogP 2.51 TPSA 83.3	✓ Ro5	✓ Clean	`C=C1COC[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3n[nH]c(N)n…`
CHEMBL4076989	Q9BZP6	7.87	376.9 Da LogP 3.21 TPSA 74.1	✓ Ro5	✓ Clean	`CC(C)CN(CCc1ccc(Cl)cc1)C1CCN(c2nc(N)n[nH]2)CC1`
CHEMBL4637250	Q9BZP6	7.82	446.4 Da LogP 3.80 TPSA 87.0	✓ Ro5	✓ Clean	`Nc1nc(N2CCC(N(CCc3ccc(Cl)cc3)Cc3ccncc3Cl)CC2)n[…`
CHEMBL4541831	Q9BZP6	7.68	404.9 Da LogP 2.73 TPSA 83.3	✓ Ro5	✓ Clean	`Nc1n[nH]c(N2CCC(N(CCc3ccc(Cl)cc3)CC3CCCO3)CC2)n1`
CHEMBL4209639	Q9D7Q1	7.62	475.0 Da LogP 1.71 TPSA 97.6	✓ Ro5	✓ Clean	`C[C@H]1CN(C2CCN(c3n[nH]c(N)n3)CC2)[C@@H](Cc2ccc…`
CHEMBL4749391	Q9BZP6	7.62	433.9 Da LogP 1.07 TPSA 112.4	✓ Ro5	✓ Clean	`CNC(=O)[C@H]1CN(C2CCN(c3nc(N)n[nH]3)CC2)[C@@H](…`
CHEMBL4453964	Q9BZP6	7.55	442.0 Da LogP 1.10 TPSA 120.2	✓ Ro5	✓ Clean	`CNS(=O)(=O)CCN(CCc1ccc(Cl)cc1)C1CCN(c2nc(N)n[nH…`
CHEMBL4546929	Q9BZP6	7.55	407.0 Da LogP 2.98 TPSA 83.3	✓ Ro5	✓ Clean	`COC(C)(C)CN(CCc1ccc(Cl)cc1)C1CCN(c2nc(N)n[nH]2)…`
CHEMBL4202739	Q9D7Q1	7.54	432.0 Da LogP 1.37 TPSA 97.5	✓ Ro5	✓ Clean	`Nc1nc(N2CCC(N3C[C@@H]4C[C@H](O)CN4C[C@@H]3Cc3cc…`
CHEMBL4206372	Q9D7Q1	7.54	446.0 Da LogP 3.28 TPSA 77.3	✓ Ro5	✓ Clean	`CC(C)CN1C[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3n[nH]c(N…`
CHEMBL4214868	Q9D7Q1	7.54	462.0 Da LogP 1.80 TPSA 103.6	✓ Ro5	✓ Clean	`COC(=O)CN1C[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3n[nH]c…`
CHEMBL4648998	Q9BZP6	7.52	440.0 Da LogP 2.91 TPSA 96.2	✓ Ro5	✓ Clean	`Nc1nc(N2CCC(N3Cc4cccnc4OC[C@@H]3Cc3ccc(Cl)cc3)C…`
CHEMBL4549449	Q9D7Q1	7.46	449.5 Da LogP 3.67 TPSA 92.2	✓ Ro5	✓ Clean	`CC(NC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccccc2)c1=N)…`
CHEMBL4457342	Q9BZP6	7.43	442.0 Da LogP 1.10 TPSA 120.2	✓ Ro5	✓ Clean	`CS(=O)(=O)NCCN(CCc1ccc(Cl)cc1)C1CCN(c2nc(N)n[nH…`
CHEMBL4446970	Q9BZP6	7.40	392.9 Da LogP 2.32 TPSA 94.3	✓ Ro5	✓ Clean	`CC(C)(O)CN(CCc1ccc(Cl)cc1)C1CCN(c2nc(N)n[nH]2)C…`
CHEMBL4214737	Q9D7Q1	7.39	488.1 Da LogP 4.31 TPSA 77.3	✓ Ro5	✓ Clean	`CC(C)C[C@H]1CN(C2CCN(c3n[nH]c(N)n3)CC2)[C@@H](C…`
CHEMBL4214400	Q9D7Q1	7.32	432.0 Da LogP 1.37 TPSA 97.5	✓ Ro5	✓ Clean	`Nc1nc(N2CCC(N3C[C@@H]4C[C@@H](O)CN4C[C@@H]3Cc3c…`
CHEMBL4647895	Q9BZP6	7.31	464.0 Da LogP 3.39 TPSA 107.1	✓ Ro5	✓ Clean	`N#Cc1ccc2c(c1)CN(C1CCN(c3n[nH]c(N)n3)CC1)[C@@H]…`
CHEMBL4217181	Q9D7Q1	7.28	448.0 Da LogP 1.71 TPSA 114.6	✓ Ro5	✓ Clean	`C[C@H]1CN(C2CCN(c3n[nH]c(N)n3)CC2)[C@@H](Cc2ccc…`
CHEMBL4776610	Q9BZP6	7.27	404.9 Da LogP 2.73 TPSA 83.3	✓ Ro5	✓ Clean	`CC[C@H]1CN(C2CCN(c3nc(N)n[nH]3)CC2)[C@@H](Cc2cc…`
CHEMBL4648162	Q9BZP6	7.26	440.0 Da LogP 2.91 TPSA 96.2	✓ Ro5	✓ Clean	`Nc1nc(N2CCC(N3Cc4ccncc4OC[C@@H]3Cc3ccc(Cl)cc3)C…`
CHEMBL4637576	Q9BZP6	7.17	507.9 Da LogP 4.82 TPSA 83.3	1 viol.	✓ Clean	`Nc1nc(N2CCC(N3Cc4cc(Cl)cc(Cl)c4OC[C@@H]3Cc3ccc(…`
CHEMBL5574339	Q9BZP6	7.16	403.9 Da LogP 4.17 TPSA 28.6	✓ Ro5	✓ Clean	`C[C@H]1CN(C2CCN(c3cc(F)ccn3)CC2)[C@@H](Cc2ccc(C…`
CHEMBL4098997	Q9BZP6	7.14	393.3 Da LogP 2.68 TPSA 74.1	✓ Ro5	✓ Clean	`CCN(CCc1ccc(Br)cc1)C1CCN(c2nc(N)n[nH]2)CC1`
CHEMBL4461925	Q9D7Q1	7.13	376.9 Da LogP 1.95 TPSA 83.3	✓ Ro5	✓ Clean	`Nc1n[nH]c(N2CCC(N3CCOC[C@@H]3Cc3ccc(Cl)cc3)CC2)…`
CHEMBL4440077	Q9BZP6	7.08	376.9 Da LogP 1.95 TPSA 83.3	✓ Ro5	✓ Clean	`Nc1n[nH]c(N2CCC(N(CCc3ccc(Cl)cc3)C3COC3)CC2)n1`
CHEMBL4580568	Q9D7Q1	7.06	374.9 Da LogP 3.11 TPSA 74.1	✓ Ro5	✓ Clean	`Nc1n[nH]c(N2CCC(N3CCCC[C@@H]3Cc3ccc(Cl)cc3)CC2)…`
CHEMBL4212940	Q9D7Q1	7.02	446.0 Da LogP 3.28 TPSA 77.3	✓ Ro5	✓ Clean	`CC(C)C[C@H]1CN(C2CCN(c3n[nH]c(N)n3)CC2)[C@@H](C…`
CHEMBL4521547	Q9BZP6	7.01	378.9 Da LogP 2.20 TPSA 83.3	✓ Ro5	✓ Clean	`COCCN(CCc1ccc(Cl)cc1)C1CCN(c2nc(N)n[nH]2)CC1`
CHEMBL4218948	Q9D7Q1	6.99	514.5 Da LogP 4.13 TPSA 77.3	1 viol.	✓ Clean	`CN1C[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3n[nH]c(N)n3)C…`
CHEMBL4520755	Q9BZP6	6.99	392.9 Da LogP 2.59 TPSA 83.3	✓ Ro5	✓ Clean	`CO[C@@H](C)CN(CCc1ccc(Cl)cc1)C1CCN(c2nc(N)n[nH]…`
CHEMBL5542422	Q9BZP6	6.99	430.0 Da LogP 3.79 TPSA 48.8	✓ Ro5	✓ Clean	`CC(C)(O)[C@H]1CN(C2CCN(c3ccccn3)CC2)[C@@H](Cc2c…`
CHEMBL4577776	Q9BZP6	6.96	364.9 Da LogP 1.55 TPSA 94.3	✓ Ro5	✓ Clean	`Nc1n[nH]c(N2CCC(N(CCO)CCc3ccc(Cl)cc3)CC2)n1`
CHEMBL5570010	Q9BZP6	6.92	392.0 Da LogP 4.10 TPSA 28.6	✓ Ro5	✓ Clean	`C[C@H]1CN(C2CCN(c3nccs3)CC2)[C@@H](Cc2ccc(Cl)cc…`
CHEMBL4214715	Q9D7Q1	6.89	486.1 Da LogP 4.21 TPSA 77.3	✓ Ro5	✓ Clean	`CN1C[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3n[nH]c(N)n3)C…`
CHEMBL4075848	Q9BZP6	6.87	362.9 Da LogP 2.96 TPSA 74.1	✓ Ro5	✓ Clean	`CC(C)N(CCc1ccc(Cl)cc1)C1CCN(c2nc(N)n[nH]2)CC1`
CHEMBL4211874	Q9D7Q1	6.87	432.0 Da LogP 2.94 TPSA 86.1	✓ Ro5	✓ Clean	`CC(C)C[C@H]1CN(C2CCN(c3n[nH]c(N)n3)CC2)[C@@H](C…`
CHEMBL4442416	Q9BZP6	6.87	392.9 Da LogP 2.59 TPSA 83.3	✓ Ro5	✓ Clean	`CO[C@H](C)CN(CCc1ccc(Cl)cc1)C1CCN(c2nc(N)n[nH]2…`
CHEMBL4464943	Q9BZP6	6.87	378.9 Da LogP 1.93 TPSA 94.3	✓ Ro5	✓ Clean	`C[C@H](O)CN(CCc1ccc(Cl)cc1)C1CCN(c2nc(N)n[nH]2)…`
CHEMBL4547227	Q9D7Q1	6.87	376.9 Da LogP 1.69 TPSA 94.3	✓ Ro5	✓ Clean	`Nc1n[nH]c(N2CCC(N3C[C@H](O)C[C@@H]3Cc3ccc(Cl)cc…`
CHEMBL5573117	Q9BZP6	6.87	414.0 Da LogP 4.67 TPSA 28.6	✓ Ro5	✓ Clean	`CC(C)[C@H]1CN(C2CCN(c3ccccn3)CC2)[C@@H](Cc2ccc(…`
CHEMBL4640857	Q9D7Q1	6.86	439.0 Da LogP 3.52 TPSA 83.3	✓ Ro5	✓ Clean	`Nc1nc(N2CCC(N3Cc4ccccc4OC[C@@H]3Cc3ccc(Cl)cc3)C…`
CHEMBL4218821	Q9D7Q1	6.79	416.0 Da LogP 2.40 TPSA 77.3	✓ Ro5	✓ Clean	`Nc1nc(N2CCC(N3C[C@@H]4CCCN4C[C@@H]3Cc3ccc(Cl)cc…`
CHEMBL4472377	Q9BZP6	6.79	405.9 Da LogP 1.69 TPSA 103.2	✓ Ro5	✓ Clean	`CC(=O)NCCN(CCc1ccc(Cl)cc1)C1CCN(c2nc(N)n[nH]2)C…`
CHEMBL4207091	Q9D7Q1	6.76	430.0 Da LogP 2.79 TPSA 77.3	✓ Ro5	✓ Clean	`Nc1nc(N2CCC(N3C[C@@H]4CCCCN4C[C@@H]3Cc3ccc(Cl)c…`
CHEMBL4210195	Q9D7Q1	6.76	420.0 Da LogP 1.23 TPSA 97.5	✓ Ro5	✓ Clean	`CN1C[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3n[nH]c(N)n3)C…`
CHEMBL4072036	Q9BZP6	6.74	348.9 Da LogP 2.57 TPSA 74.1	✓ Ro5	✓ Clean	`CCN(CCc1ccc(Cl)cc1)C1CCN(c2nc(N)n[nH]2)CC1`
CHEMBL4204495	Q9D7Q1	6.73	404.0 Da LogP 2.26 TPSA 77.3	✓ Ro5	✓ Clean	`C[C@H]1CN(C2CCN(c3n[nH]c(N)n3)CC2)[C@@H](Cc2ccc…`
CHEMBL4460797	Q9BZP6	6.73	378.9 Da LogP 1.93 TPSA 94.3	✓ Ro5	✓ Clean	`C[C@@H](O)CN(CCc1ccc(Cl)cc1)C1CCN(c2nc(N)n[nH]2…`
3RM	Q9BZP6	6.68	367.3 Da LogP 1.35 TPSA 83.3	✓ Ro5	✓ Clean	`c1cc(ccc1OCCN2CCN(CC2)c3[nH]c(nn3)N)Br`
CHEMBL4644320	Q9BZP6	6.61	441.0 Da LogP 3.11 TPSA 94.3	✓ Ro5	✓ Clean	`Nc1nc(N2CCC(N(Cc3ccccc3)[C@H](CO)Cc3ccc(Cl)cc3)…`
CHEMBL4470253	Q9D7Q1	6.59	390.9 Da LogP 2.34 TPSA 83.3	✓ Ro5	✓ Clean	`CO[C@@H]1C[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3nc(N)n[…`
CX9	Q9BZP6	6.58	386.4 Da LogP -1.74 TPSA 134.5	1 viol.	✓ Clean	`Cn1cnc2c1C(=O)N(C(=O)N2C)CCCN3C(=O)c4c([nH]cn4)…`
CHEMBL5562544	Q9BZP6	6.55	401.9 Da LogP 3.01 TPSA 48.8	✓ Ro5	✓ Clean	`OC[C@H]1CN(C2CCN(c3ccccn3)CC2)[C@@H](Cc2ccc(Cl)…`
CHEMBL4648844	Q9BZP6	6.54	440.0 Da LogP 2.91 TPSA 96.2	✓ Ro5	✓ Clean	`Nc1nc(N2CCC(N3Cc4cnccc4OC[C@@H]3Cc3ccc(Cl)cc3)C…`
CHEMBL5592069	Q9BZP6	6.49	385.9 Da LogP 4.04 TPSA 28.6	✓ Ro5	✓ Clean	`C[C@H]1CN(C2CCN(c3ccccn3)CC2)[C@@H](Cc2ccc(Cl)c…`
95N	Q9BZP6	6.46	379.3 Da LogP 2.29 TPSA 74.1	✓ Ro5	✓ Clean	`CN(CCc1ccc(cc1)Br)C2CCN(CC2)c3[nH]nc(n3)N`
CHEMBL4537828	Q9D7Q1	6.46	390.9 Da LogP 2.34 TPSA 83.3	✓ Ro5	✓ Clean	`CO[C@H]1C[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3nc(N)n[n…`
CHEMBL5199149	Q9BZP6	6.46	480.9 Da LogP 0.84 TPSA 70.8	✓ Ro5	✓ Clean	`COc1ccc2cc3[n+](cc2c1OC(=O)c1ccc(F)nc1)CCc1cc2c…`
CHEMBL4209364	Q9BZP6	6.40	389.9 Da LogP 1.87 TPSA 77.3	✓ Ro5	✓ Clean	`CN1CCN(C2CCN(c3n[nH]c(N)n3)CC2)[C@@H](Cc2ccc(Cl…`
CHEMBL4466293	Q9BZP6	6.40	376.9 Da LogP 1.95 TPSA 83.3	✓ Ro5	✓ Clean	`CO[C@H]1CN(C2CCN(c3nc(N)n[nH]3)CC2)[C@H]1Cc1ccc…`
CHEMBL4555101	Q9BZP6	6.37	420.9 Da LogP 1.48 TPSA 115.2	✓ Ro5	✓ Clean	`CNC(=O)NCCN(CCc1ccc(Cl)cc1)C1CCN(c2nc(N)n[nH]2)…`
CHEMBL4588384	Q9D7Q1	6.37	360.9 Da LogP 2.72 TPSA 74.1	✓ Ro5	✓ Clean	`Nc1n[nH]c(N2CCC(N3CCC[C@@H]3Cc3ccc(Cl)cc3)CC2)n1`
CHEMBL5569707	Q9BZP6	6.37	416.0 Da LogP 3.66 TPSA 37.8	✓ Ro5	✓ Clean	`COC[C@H]1CN(C2CCN(c3ccccn3)CC2)[C@@H](Cc2ccc(Cl…`
CHEMBL4211133	Q9D7Q1	6.34	448.0 Da LogP 2.39 TPSA 103.6	✓ Ro5	✓ Clean	`COC(=O)N1C[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3n[nH]c(…`
CHEMBL4204446	Q9D7Q1	6.30	514.5 Da LogP 4.48 TPSA 77.3	1 viol.	✓ Clean	`C[C@H]1CN(C2CCN(c3n[nH]c(N)n3)CC2)[C@@H](Cc2ccc…`
CHEMBL4442663	Q9D7Q1	6.28	376.9 Da LogP 1.69 TPSA 94.3	✓ Ro5	✓ Clean	`Nc1n[nH]c(N2CCC(N3C[C@@H](O)C[C@@H]3Cc3ccc(Cl)c…`
CHEMBL4791640	Q9BZP6	6.26	425.0 Da LogP 1.35 TPSA 108.2	✓ Ro5	✓ Clean	`Nc1n[nH]c(N2CCC(N3CCS(=O)(=O)C[C@@H]3Cc3ccc(Cl)…`
CHEMBL5748148	Q9BZP6	6.26	375.9 Da LogP 1.53 TPSA 86.1	✓ Ro5	✓ Clean	`Nc1nnc(N2CCC(N3CCNC[C@@H]3Cc3ccc(Cl)cc3)CC2)[nH…`
CHEMBL5796211	Q9BZP6	6.26	389.9 Da LogP 1.87 TPSA 77.3	✓ Ro5	✓ Clean	`CN1CCN(C2CCN(c3nnc(N)[nH]3)CC2)C(Cc2ccc(Cl)cc2)…`
CHEMBL5818712	Q9BZP6	6.26	390.9 Da LogP 2.34 TPSA 83.3	✓ Ro5	✓ Clean	`C[C@@H]1CN(C2CCN(c3nnc(N)[nH]3)CC2)C(Cc2ccc(Cl)…`
CHEMBL5824953	Q9BZP6	6.26	420.9 Da LogP 1.97 TPSA 92.5	✓ Ro5	✓ Clean	`CO[C@H]1CN(c2n[nH]c(N)n2)CCC1N1C[C@H](C)OC[C@@H…`
CHEMBL5845571	Q9BZP6	6.26	432.0 Da LogP 2.89 TPSA 77.3	✓ Ro5	✓ Clean	`CC(C)CN1CCN(C2CCN(c3nnc(N)[nH]3)CC2)[C@@H](Cc2c…`
CHEMBL5860434	Q9BZP6	6.26	375.9 Da LogP 1.53 TPSA 86.1	✓ Ro5	✓ Clean	`Nc1nnc(N2CCC(N3CCNCC3Cc3ccc(Cl)cc3)CC2)[nH]1`
CHEMBL5876350	Q9BZP6	6.26	432.0 Da LogP 2.89 TPSA 77.3	✓ Ro5	✓ Clean	`CC(C)CN1CCN(C2CCN(c3nnc(N)[nH]3)CC2)C(Cc2ccc(Cl…`
CHEMBL6016578	Q9BZP6	6.26	420.9 Da LogP 1.97 TPSA 92.5	✓ Ro5	✓ Clean	`CO[C@H]1CN(c2n[nH]c(N)n2)CCC1N1C[C@H](C)OCC1Cc1…`
CHEMBL6020081	Q9BZP6	6.26	396.9 Da LogP 2.96 TPSA 74.1	✓ Ro5	✓ Clean	`Nc1nnc(N2CCC(N3CC(F)(F)C[C@@H]3Cc3ccc(Cl)cc3)CC…`
CHEMBL6028752	Q9BZP6	6.26	420.0 Da LogP 1.23 TPSA 97.5	✓ Ro5	✓ Clean	`CN1CC(Cc2ccc(Cl)cc2)N(C2CCN(c3nnc(N)[nH]3)CC2)C…`
CHEMBL6031220	Q9BZP6	6.26	425.0 Da LogP 1.35 TPSA 108.2	✓ Ro5	✓ Clean	`Nc1nnc(N2CCC(N3CCS(=O)(=O)CC3Cc3ccc(Cl)cc3)CC2)…`

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
ZINC1615342	1.000	209.2 Da LogP -3.01 TPSA 104.4	✓ Ro5	✓ Clean	`OCCN(CCO)C(CO)(CO)CO`
ZINC16213731	1.000	449.5 Da LogP 3.67 TPSA 92.2	✓ Ro5	✓ Clean	`C[C@@H](NC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccccc2)…`
ZINC16213734	1.000	449.5 Da LogP 3.67 TPSA 92.2	✓ Ro5	✓ Clean	`C[C@H](NC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccccc2)c…`
ZINC2490706	1.000	306.4 Da LogP 3.19 TPSA 35.2	✓ Ro5	Alert	`Cc1[nH]c2ccccc2c1CN1CCN(c2ccccn2)CC1`
ZINC8845352	1.000	426.5 Da LogP 4.32 TPSA 91.3	✓ Ro5	✓ Clean	`CCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc…`
ZINC8845353	1.000	426.5 Da LogP 4.32 TPSA 91.3	✓ Ro5	✓ Clean	`CCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2…`
ZINC101271440	0.917	484.0 Da LogP 4.32 TPSA 92.2	✓ Ro5	✓ Clean	`C[C@H](NC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccc(Cl)c…`
ZINC101271444	0.917	484.0 Da LogP 4.32 TPSA 92.2	✓ Ro5	✓ Clean	`C[C@@H](NC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccc(Cl)…`
ZINC100851368	0.902	463.5 Da LogP 3.98 TPSA 92.2	✓ Ro5	✓ Clean	`Cc1ccc(Cn2c(=N)c(C(=O)N[C@@H](C)c3ccccc3)cc3c(=…`
ZINC100851370	0.902	463.5 Da LogP 3.98 TPSA 92.2	✓ Ro5	✓ Clean	`Cc1ccc(Cn2c(=N)c(C(=O)N[C@H](C)c3ccccc3)cc3c(=O…`
ZINC101159022	0.887	467.5 Da LogP 3.81 TPSA 92.2	✓ Ro5	✓ Clean	`C[C@H](NC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccc(F)cc…`
ZINC101159026	0.887	467.5 Da LogP 3.81 TPSA 92.2	✓ Ro5	✓ Clean	`C[C@@H](NC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccc(F)c…`
ZINC8606641	0.886	456.5 Da LogP 4.33 TPSA 100.6	✓ Ro5	✓ Clean	`CCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc…`
ZINC8606642	0.886	456.5 Da LogP 4.33 TPSA 100.6	✓ Ro5	✓ Clean	`CCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2…`
ZINC8606645	0.875	440.5 Da LogP 4.71 TPSA 91.3	✓ Ro5	✓ Clean	`CCCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2C…`
ZINC8606646	0.875	440.5 Da LogP 4.71 TPSA 91.3	✓ Ro5	✓ Clean	`CCCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc…`
ZINC101052593	0.873	479.5 Da LogP 3.68 TPSA 101.5	✓ Ro5	✓ Clean	`COc1ccc(Cn2c(=N)c(C(=O)N[C@@H](C)c3ccccc3)cc3c(…`
ZINC101052597	0.873	479.5 Da LogP 3.68 TPSA 101.5	✓ Ro5	✓ Clean	`COc1ccc(Cn2c(=N)c(C(=O)N[C@H](C)c3ccccc3)cc3c(=…`
ZINC8845306	0.868	442.5 Da LogP 3.94 TPSA 100.6	✓ Ro5	✓ Clean	`COc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2…`
ZINC8845307	0.868	442.5 Da LogP 3.94 TPSA 100.6	✓ Ro5	✓ Clean	`COc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2c…`
ZINC100677839	0.859	450.5 Da LogP 3.06 TPSA 105.1	✓ Ro5	✓ Clean	`C[C@H](NC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2cccnc2)c…`
ZINC100677843	0.859	450.5 Da LogP 3.06 TPSA 105.1	✓ Ro5	✓ Clean	`C[C@@H](NC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2cccnc2)…`
ZINC101167757	0.847	387.4 Da LogP 2.32 TPSA 92.2	✓ Ro5	✓ Clean	`CC(C)NC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccccc2)c1=N`
ZINC8845427	0.846	426.5 Da LogP 4.32 TPSA 91.3	✓ Ro5	✓ Clean	`CCOc1cccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2C…`
ZINC8845428	0.846	426.5 Da LogP 4.32 TPSA 91.3	✓ Ro5	✓ Clean	`CCOc1cccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc…`
ZINC6744628	0.841	412.4 Da LogP 3.93 TPSA 91.3	✓ Ro5	✓ Clean	`COc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2…`
ZINC6744637	0.841	412.4 Da LogP 3.93 TPSA 91.3	✓ Ro5	✓ Clean	`COc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2c…`
ZINC100662619	0.839	463.5 Da LogP 3.86 TPSA 92.2	✓ Ro5	✓ Clean	`C[C@H](NC(=O)c1cc2c(=O)n3ccccc3nc2n(CCc2ccccc2)…`
ZINC100662622	0.839	463.5 Da LogP 3.86 TPSA 92.2	✓ Ro5	✓ Clean	`C[C@@H](NC(=O)c1cc2c(=O)n3ccccc3nc2n(CCc2ccccc2…`
ZINC11914947	0.836	440.5 Da LogP 4.63 TPSA 91.3	✓ Ro5	✓ Clean	`CCOc1ccc([C@H]2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2…`
ZINC11914948	0.836	440.5 Da LogP 4.63 TPSA 91.3	✓ Ro5	✓ Clean	`CCOc1ccc([C@@H]2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N…`
ZINC100627743	0.833	387.4 Da LogP 2.64 TPSA 92.2	✓ Ro5	✓ Clean	`CCn1c(=N)c(C(=O)N[C@@H](C)c2ccccc2)cc2c(=O)n3cc…`
ZINC100627745	0.833	387.4 Da LogP 2.64 TPSA 92.2	✓ Ro5	✓ Clean	`CCn1c(=N)c(C(=O)N[C@H](C)c2ccccc2)cc2c(=O)n3ccc…`
ZINC101159015	0.828	484.0 Da LogP 4.32 TPSA 92.2	✓ Ro5	✓ Clean	`C[C@H](NC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccccc2Cl…`
ZINC101159018	0.828	484.0 Da LogP 4.32 TPSA 92.2	✓ Ro5	✓ Clean	`C[C@@H](NC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccccc2C…`
ZINC8606651	0.825	426.5 Da LogP 4.32 TPSA 91.3	✓ Ro5	✓ Clean	`CCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc…`
ZINC8606652	0.825	426.5 Da LogP 4.32 TPSA 91.3	✓ Ro5	✓ Clean	`CCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2…`
ZINC8845314	0.824	468.5 Da LogP 4.50 TPSA 100.6	✓ Ro5	✓ Clean	`C=CCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2…`
ZINC8845315	0.824	468.5 Da LogP 4.50 TPSA 100.6	✓ Ro5	✓ Clean	`C=CCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2C…`
ZINC27664560	0.818	455.5 Da LogP 2.79 TPSA 134.4	✓ Ro5	✓ Clean	`NC(=O)COc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)…`
ZINC27664561	0.818	455.5 Da LogP 2.79 TPSA 134.4	✓ Ro5	✓ Clean	`NC(=O)COc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O…`
ZINC8845431	0.818	438.5 Da LogP 4.49 TPSA 91.3	✓ Ro5	✓ Clean	`C=CCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2…`
ZINC8845432	0.818	438.5 Da LogP 4.49 TPSA 91.3	✓ Ro5	✓ Clean	`C=CCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2C…`
ZINC8845433	0.817	470.5 Da LogP 4.72 TPSA 100.6	✓ Ro5	✓ Clean	`CCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc…`
ZINC8845434	0.817	470.5 Da LogP 4.72 TPSA 100.6	✓ Ro5	✓ Clean	`CCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2…`
ZINC6744608	0.810	410.5 Da LogP 4.49 TPSA 82.1	✓ Ro5	✓ Clean	`CCc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2…`
ZINC6744614	0.810	410.5 Da LogP 4.49 TPSA 82.1	✓ Ro5	✓ Clean	`CCc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2c…`
ZINC100627811	0.806	401.5 Da LogP 3.03 TPSA 92.2	✓ Ro5	✓ Clean	`CCCn1c(=N)c(C(=O)N[C@@H](C)c2ccccc2)cc2c(=O)n3c…`
ZINC100627812	0.806	401.5 Da LogP 3.03 TPSA 92.2	✓ Ro5	✓ Clean	`CCCn1c(=N)c(C(=O)N[C@H](C)c2ccccc2)cc2c(=O)n3cc…`
ZINC8606644	0.806	442.5 Da LogP 4.03 TPSA 111.6	✓ Ro5	✓ Clean	`CCOc1cc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2c…`

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.