Ligand profile

CHEMBL3770927

Bioactivity hit from ChEMBL on a similar protein.

Bound to: P35318

Via homolog UniProt P06881 Formula C₃₅H₄₇N₇O₄

pchembl 7.36 ~43.7 nM

Mol. weight 629.81 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL3770927
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 629.81 Da

LogP (Crippen) 3.97

H-bond donors 2

H-bond acceptors 7

TPSA 114.11 Å²

Rotatable bonds 8

Aromatic rings 3 / 6

Heavy atoms 46

Fraction sp³ C 0.54

Formula C₃₅H₄₇N₇O₄

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 114.1
−1 ≤ LogP ≤ 5 3.97

Lipinski's Rule of Five Pass 1 violation

MW ≤ 500 Da 629.8
LogP ≤ 5 3.97
H-bond donors ≤ 5 2
H-bond acceptors ≤ 10 7

Veber's rules Pass

Rotatable bonds ≤ 10 8
TPSA ≤ 140 Å² 114.1

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CCOC(=O)c1ccc(N2CCN(C(=O)N[C@H](Cc3cc(C)c4[nH]ncc4c3)C(=O)N3CCC(N4CCCCC4)CC3)CC2)cc1

InChI

InChI=1S/C35H47N7O4/c1-3-46-34(44)27-7-9-29(10-8-27)40-17-19-42(20-18-40)35(45)37-31(23-26-21-25(2)32-28(22-26)24-36-38-32)33(43)41-15-11-30(12-16-41)39-13-5-4-6-14-39/h7-10,21-22,24,30-31H,3-6,11-20,23H2,1-2H3,(H,36,38)(H,37,45)/t31-/m1/s1

InChIKey

YKBPJLKHVTYMGB-WJOKGBTCSA-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 CHEMBL3770927 →
UniProt UniProt P06881 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL3770927”) →

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)