Ligand profile

CHEMBL3771371

Bioactivity hit from ChEMBL on a similar protein.

Bound to: P35318

Via homolog UniProt P06881 Formula C₃₈H₄₅N₇O₂
pchembl 9.96 ~0.1 nM
Mol. weight 631.83 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3771371
UniProt (similar protein)
P06881
pchembl
9.960 (~0.1 nM)
Target protein
P35318

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 631.83 Da
LogP (Crippen) 5.87
H-bond donors 2
H-bond acceptors 5
TPSA 108.36 Ų
Rotatable bonds 6
Aromatic rings 4 / 7
Heavy atoms 47
Fraction sp³ C 0.47
Formula C₃₈H₄₅N₇O₂

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

  • TPSA ≤ 90 Ų 108.4
  • −1 ≤ LogP ≤ 5 5.87
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 631.8
  • LogP ≤ 5 5.87
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 108.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cc(C[C@@H](NC(=O)N2CCC(c3cc4ccccc4cc3C#N)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChI 
InChI=1S/C38H45N7O2/c1-26-19-27(20-32-25-40-42-36(26)32)21-35(37(46)44-17-11-33(12-18-44)43-13-5-2-6-14-43)41-38(47)45-15-9-28(10-16-45)34-23-30-8-4-3-7-29(30)22-31(34)24-39/h3-4,7-8,19-20,22-23,25,28,33,35H,2,5-6,9-18,21H2,1H3,(H,40,42)(H,41,47)/t35-/m1/s1
InChIKey 
SXTOEKCKDHJYEH-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.

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)