Ligand profile

CHEMBL3656886

Bioactivity hit from ChEMBL on a similar protein.

Bound to: P35318

Via homolog UniProt P06881 Formula C₃₂H₃₁N₅O₂
pchembl 9.11 ~0.8 nM
Mol. weight 517.63 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3656886
UniProt (similar protein)
P06881
pchembl
9.110 (~0.8 nM)
Target protein
P35318

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 517.63 Da
LogP (Crippen) 3.94
H-bond donors 2
H-bond acceptors 5
TPSA 87.22 Ų
Rotatable bonds 4
Aromatic rings 4 / 7
Heavy atoms 39
Fraction sp³ C 0.31
Formula C₃₂H₃₁N₅O₂

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 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 87.2
  • −1 ≤ LogP ≤ 5 3.94
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 517.6
  • LogP ≤ 5 3.94
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 87.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC1(C)CN(Cc2ccc3cc4c(cc3n2)CC2(C4)C(=O)Nc3ncccc32)[C@@H](Cc2ccccc2)C(=O)N1
InChI 
InChI=1S/C32H31N5O2/c1-31(2)19-37(27(29(38)36-31)13-20-7-4-3-5-8-20)18-24-11-10-21-14-22-16-32(17-23(22)15-26(21)34-24)25-9-6-12-33-28(25)35-30(32)39/h3-12,14-15,27H,13,16-19H2,1-2H3,(H,36,38)(H,33,35,39)/t27-,32?/m0/s1
InChIKey 
YSPLXBLCPIVGCZ-BSXJZHEVSA-N

Provenance

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

Method
LigQ domain
Source
ChEMBL
Activity
256087
Binding sites
PF00214

External resources

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

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)