Protein profile

KP13_05659

chitinase II

Genome: KpKP13

Gene: AHE45069.1 chiA1 Structure source: Experimental + ColabFold UniProt A6T7R3

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Amino acids 394

Annotations 3

Features 17

PDB binders 8

Druggability 0.339

Overview

Basic information about this protein and its source genome.

Accession: KP13_05659
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE45069.1 chiA1
Status: annotated
Amino acids: 394
Structure source: Experimental + ColabFold

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:0004553 Catalysis of the hydrolysis of any O-glycosyl bond. 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: 3.45e-07
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 0.0
Localization: Unknown
ColabFold pLDDT: 98.39

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 0.49 · Pocket 2

P2Rank 0.953 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 44 / 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:0005975 The chemical reactions and pathways involving carbohydrates, any of a group of organic compounds based of the general formula Cx(H2O)y.
GO:0004553 Catalysis of the hydrolysis of any O-glycosyl bond.
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.

17 records

Show feature table

Start	End	DB	Term	Name
1	393	ProSiteProfiles	PS51910	Glycosyl hydrolases family 18 (GH18) domain profile.
1	393	InterPro	IPR001223	Glycoside hydrolase family 18, catalytic domain
266	333	SUPERFAMILY	SSF54556	Chitinase insertion domain
266	333	InterPro	IPR029070	Chitinase insertion domain superfamily
21	389	PANTHER	PTHR11177	CHITINASE
255	348	Gene3D	G3DSA:3.10.50.10	-
255	348	InterPro	IPR029070	Chitinase insertion domain superfamily
1	394	Gene3D	G3DSA:3.20.20.80	Glycosidases
2	377	CDD	cd06548	GH18_chitinase
2	377	SMART	SM00636	2g34
2	377	InterPro	IPR011583	Chitinase II
2	380	SUPERFAMILY	SSF51445	(Trans)glycosidases
2	380	InterPro	IPR017853	Glycoside hydrolase superfamily
122	130	ProSitePatterns	PS01095	Glycosyl hydrolases family 18 (GH18) active site signature.
122	130	InterPro	IPR001579	Glycosyl hydrolases family 18 (GH18) active site
3	377	Pfam	PF00704	Glycosyl hydrolases family 18
3	377	InterPro	IPR001223	Glycoside hydrolase family 18, catalytic domain

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 KP13_05659	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 (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
2				0.49

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	32.47	0.943
2	2.96	0.096
3	2.2	0.053
4	1.4	0.018
5	1.18	0.01

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.

95 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
AMI	1E6R	Q54276	216.2 Da LogP -1.98 TPSA 85.5	✓ Ro5	✓ Clean	`CN(C)C1=N[C@@H]2[C@H]([C@@H]([C@H]([C@@H]2O1)CO…`
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`
CHQ	1W1T	Q54276	234.3 Da LogP -0.56 TPSA 78.1	✓ Ro5	✓ Clean	`c1c([nH]cn1)C[C@H]2C(=O)N3CCC[C@H]3C(=O)N2`
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`
NGO	1E6Z	Q54276	204.2 Da LogP -3.68 TPSA 93.1	✓ Ro5	✓ Clean	`CC1=[NH+][C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2O1)C…`

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
CHEMBL4776610	Q9D7Q1	7.85	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…`
CHEMBL4756869	Q9D7Q1	7.82	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…`
CHEMBL4794014	Q9D7Q1	7.72	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…`
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…`
CHEMBL4789376	Q9D7Q1	7.60	406.9 Da LogP 1.31 TPSA 103.5	✓ Ro5	✓ Clean	`Nc1n[nH]c(N2CCC(N3C[C@H](CO)OC[C@@H]3Cc3ccc(Cl)…`
QGB	Q9D7Q1	7.58	390.9 Da LogP 2.34 TPSA 83.3	✓ Ro5	✓ Clean	`C[C@H]1CN([C@H](CO1)Cc2ccc(cc2)Cl)C3CCN(CC3)c4[…`
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…`
CHEMBL4764430	Q9D7Q1	7.54	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]…`
CHEMBL4755139	Q9D7Q1	7.52	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…`
CHEMBL4549449	Q9D7Q1	7.46	449.5 Da LogP 3.67 TPSA 92.2	✓ Ro5	✓ Clean	`CC(NC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccccc2)c1=N)…`
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…`
CHEMBL4749391	Q9D7Q1	7.31	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](…`
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…`
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)…`
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…`
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…`
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…`
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…`
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…`
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…`
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…`
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…`
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[…`
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…`
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`
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…`
CHEMBL4084573	Q9D7Q1	6.24	461.0 Da LogP 4.91 TPSA 74.1	✓ Ro5	✓ Clean	`Nc1n[nH]c(N2CCC(N(CCc3ccc(Cl)cc3)Cc3cccc4ccccc3…`
CHEMBL4464754	Q9D7Q1	6.12	419.0 Da LogP 3.12 TPSA 83.3	✓ Ro5	✓ Clean	`Nc1n[nH]c(N2CCC(N(CCc3ccc(Cl)cc3)CC3CCCCO3)CC2)…`
CHEMBL4210328	Q9D7Q1	6.00	468.0 Da LogP 1.59 TPSA 111.4	✓ Ro5	✓ Clean	`C[C@H]1CN(C2CCN(c3n[nH]c(N)n3)CC2)[C@@H](Cc2ccc…`

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…`
ZINC4899848	1.000	234.3 Da LogP -0.56 TPSA 78.1	✓ Ro5	✓ Clean	`O=C1N[C@H](Cc2cnc[nH]2)C(=O)N2CCC[C@@H]12`
ZINC4899849	1.000	234.3 Da LogP -0.56 TPSA 78.1	✓ Ro5	✓ Clean	`O=C1N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]12`
ZINC8586036	1.000	234.3 Da LogP -0.56 TPSA 78.1	✓ Ro5	✓ Clean	`O=C1N[C@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]12`
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…`
ZINC5425259	0.927	248.3 Da LogP -0.17 TPSA 78.1	✓ Ro5	✓ Clean	`O=C1N[C@@H](Cc2cnc[nH]2)C(=O)N2CCCC[C@@H]12`
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…`

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.