Ligand profile

CHEMBL4084573

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_05659 — chitinase II

Via homolog UniProt Q9D7Q1 Formula C₂₆H₂₉ClN₆

pchembl 6.24 ~575.4 nM

Mol. weight 461.01 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL4084573
UniProt (similar protein): Q9D7Q1
pchembl: 6.240 (~575.4 nM)
Target protein: KP13_05659

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 461.01 Da

LogP (Crippen) 4.91

H-bond donors 2

H-bond acceptors 5

TPSA 74.07 Å²

Rotatable bonds 7

Aromatic rings 4 / 5

Heavy atoms 33

Fraction sp³ C 0.31

Formula C₂₆H₂₉ClN₆

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

Estimated from TPSA and LogP only: TPSA ≤ 90 Å² and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

TPSA ≤ 90 Å² 74.1
−1 ≤ LogP ≤ 5 4.91

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 461.0
LogP ≤ 5 4.91
H-bond donors ≤ 5 2
H-bond acceptors ≤ 10 5

Veber's rules Pass

Rotatable bonds ≤ 10 7
TPSA ≤ 140 Å² 74.1

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

Nc1n[nH]c(N2CCC(N(CCc3ccc(Cl)cc3)Cc3cccc4ccccc34)CC2)n1

InChI

InChI=1S/C26H29ClN6/c27-22-10-8-19(9-11-22)12-15-33(18-21-6-3-5-20-4-1-2-7-24(20)21)23-13-16-32(17-14-23)26-29-25(28)30-31-26/h1-11,23H,12-18H2,(H3,28,29,30,31)

InChIKey

NYPZTUJJTVSIOH-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method: LigQ nearest_k
Source: ChEMBL
Curation: pdb_similarity_tanimoto
Binding sites: PF00704

External resources

Open this ligand in third-party databases and cheminformatics tools.

ChEMBL ChEMBL compound CHEMBL4084573 →
UniProt UniProt Q9D7Q1 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL4084573”) →

Other ligands for this protein

Quick navigation to other ligands bound to KP13_05659.

PDB 8

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 36

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)