Ligand profile

CHEMBL3770323

Bioactivity hit from ChEMBL on a similar protein.

Bound to: P35318

Via homolog UniProt P06881 Formula C₃₈H₄₇N₇O₂

pchembl 7.34 ~45.7 nM

Mol. weight 633.84 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL3770323
UniProt (similar protein): P06881
pchembl: 7.340 (~45.7 nM)
Target protein: P35318

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 633.84 Da

LogP (Crippen) 5.46

H-bond donors 2

H-bond acceptors 5

TPSA 87.81 Å²

Rotatable bonds 7

Aromatic rings 4 / 7

Heavy atoms 47

Fraction sp³ C 0.45

Formula C₃₈H₄₇N₇O₂

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 87.8
−1 ≤ LogP ≤ 5 5.46

Lipinski's Rule of Five Fail 2 violations

MW ≤ 500 Da 633.8
LogP ≤ 5 5.46
H-bond donors ≤ 5 2
H-bond acceptors ≤ 10 5

Veber's rules Pass

Rotatable bonds ≤ 10 7
TPSA ≤ 140 Å² 87.8

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

Cc1cc(C[C@@H](NC(=O)N2CCN(c3ccc(-c4ccccc4)cc3)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12

InChI

InChI=1S/C38H47N7O2/c1-28-24-29(25-32-27-39-41-36(28)32)26-35(37(46)44-18-14-34(15-19-44)42-16-6-3-7-17-42)40-38(47)45-22-20-43(21-23-45)33-12-10-31(11-13-33)30-8-4-2-5-9-30/h2,4-5,8-13,24-25,27,34-35H,3,6-7,14-23,26H2,1H3,(H,39,41)(H,40,47)/t35-/m1/s1

InChIKey

IKPOJXVQIIPVKY-PGUFJCEWSA-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 CHEMBL3770323 →
UniProt UniProt P06881 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL3770323”) →

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)