Ligand profile

CHEMBL4871934

Bioactivity hit from ChEMBL on a similar protein.

Bound to: P35318

Via homolog UniProt P10092 Formula C₂₉H₃₁N₅O₃

pchembl 8.40 ~4.0 nM

Mol. weight 497.60 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL4871934
UniProt (similar protein): P10092
pchembl: 8.400 (~4.0 nM)
Target protein: P35318

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 497.60 Da

LogP (Crippen) 3.67

H-bond donors 3

H-bond acceptors 5

TPSA 117.42 Å²

Rotatable bonds 5

Aromatic rings 3 / 5

Heavy atoms 37

Fraction sp³ C 0.31

Formula C₂₉H₃₁N₅O₃

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 117.4
−1 ≤ LogP ≤ 5 3.67

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 497.6
LogP ≤ 5 3.67
H-bond donors ≤ 5 3
H-bond acceptors ≤ 10 5

Veber's rules Pass

Rotatable bonds ≤ 10 5
TPSA ≤ 140 Å² 117.4

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CC(C)(C)C(=O)N(CC(=O)Nc1ccc2c(c1)CC1(C2)C(=O)Nc2ncccc21)Cc1ccccc1N

InChI

InChI=1S/C29H31N5O3/c1-28(2,3)27(37)34(16-19-7-4-5-9-23(19)30)17-24(35)32-21-11-10-18-14-29(15-20(18)13-21)22-8-6-12-31-25(22)33-26(29)36/h4-13H,14-17,30H2,1-3H3,(H,32,35)(H,31,33,36)

InChIKey

AZGIFNNBVWRHBD-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
Binding sites: PF00214

External resources

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

ChEMBL ChEMBL compound CHEMBL4871934 →
UniProt UniProt P10092 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL4871934”) →

Other ligands for this protein

Quick navigation to other ligands bound to P35318.

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)