Ligand profile

CHEMBL3770965

Bioactivity hit from ChEMBL on a similar protein.

Bound to: P35318

Via homolog UniProt P06881 Formula C₃₂H₄₃N₇O₂

pchembl 7.36 ~43.7 nM

Mol. weight 557.74 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL3770965
UniProt (similar protein): P06881
pchembl: 7.360 (~43.7 nM)
Target protein: P35318

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 557.74 Da

LogP (Crippen) 3.79

H-bond donors 2

H-bond acceptors 5

TPSA 87.81 Å²

Rotatable bonds 6

Aromatic rings 3 / 6

Heavy atoms 41

Fraction sp³ C 0.53

Formula C₃₂H₄₃N₇O₂

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 87.8
−1 ≤ LogP ≤ 5 3.79

Lipinski's Rule of Five Pass 1 violation

MW ≤ 500 Da 557.7
LogP ≤ 5 3.79
H-bond donors ≤ 5 2
H-bond acceptors ≤ 10 5

Veber's rules Pass

Rotatable bonds ≤ 10 6
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(c3ccccc3)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12

InChI

InChI=1S/C32H43N7O2/c1-24-20-25(21-26-23-33-35-30(24)26)22-29(31(40)38-14-10-28(11-15-38)36-12-6-3-7-13-36)34-32(41)39-18-16-37(17-19-39)27-8-4-2-5-9-27/h2,4-5,8-9,20-21,23,28-29H,3,6-7,10-19,22H2,1H3,(H,33,35)(H,34,41)/t29-/m1/s1

InChIKey

UQLLVEMMKHWVMV-GDLZYMKVSA-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 CHEMBL3770965 →
UniProt UniProt P06881 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL3770965”) →

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)