Ligand profile

CHEMBL526507

Bioactivity hit from ChEMBL on a similar protein.

Bound to: P10721

Via homolog UniProt P09619 Formula C₂₉H₂₉N₇O₂

pchembl 10.00 ~0.1 nM

Mol. weight 507.60 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL526507
UniProt (similar protein): P09619
pchembl: 10.000 (~0.1 nM)
Target protein: P10721

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 507.60 Da

LogP (Crippen) 3.34

H-bond donors 4

H-bond acceptors 6

TPSA 123.14 Å²

Rotatable bonds 5

Aromatic rings 5 / 6

Heavy atoms 38

Fraction sp³ C 0.21

Formula C₂₉H₂₉N₇O₂

Drug-likeness

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

Permeability proxy Check

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 123.1
−1 ≤ LogP ≤ 5 3.34

Lipinski's Rule of Five Pass 1 violation

MW ≤ 500 Da 507.6
LogP ≤ 5 3.34
H-bond donors ≤ 5 4
H-bond acceptors ≤ 10 6

Veber's rules Pass

Rotatable bonds ≤ 10 5
TPSA ≤ 140 Å² 123.1

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CN1CCN(c2ccc3[nH]c(-c4c(N)c5cc(C(=O)NCc6ccccc6)ccc5[nH]c4=O)nc3c2)CC1

InChI

InChI=1S/C29H29N7O2/c1-35-11-13-36(14-12-35)20-8-10-23-24(16-20)33-27(32-23)25-26(30)21-15-19(7-9-22(21)34-29(25)38)28(37)31-17-18-5-3-2-4-6-18/h2-10,15-16H,11-14,17H2,1H3,(H,31,37)(H,32,33)(H3,30,34,38)

InChIKey

ZJQHYAYIOMPFGN-UHFFFAOYSA-N

Provenance

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

Method: LigQ domain
Source: ChEMBL
Curation: pdb_similarity_tanimoto
Binding sites: PF07714

External resources

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

ChEMBL ChEMBL compound CHEMBL526507 →
UniProt UniProt P09619 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL526507”) →

Other ligands for this protein

Quick navigation to other ligands bound to P10721.

PDB 233

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

Ligand PDB entry

ChEMBL 99

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)