Ligand profile

CHEMBL6063368

Bioactivity hit from ChEMBL on a similar protein.

Bound to: P35318

Via homolog UniProt P06881 Formula C₃₉H₄₇N₉O₃
pchembl 10.30 ~0.1 nM
Mol. weight 689.87 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL6063368
UniProt (similar protein)
P06881
pchembl
10.300 (~0.1 nM)
Target protein
P35318

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 689.87 Da
LogP (Crippen) 4.81
H-bond donors 4
H-bond acceptors 6
TPSA 146.11 Ų
Rotatable bonds 7
Aromatic rings 5 / 8
Heavy atoms 51
Fraction sp³ C 0.46
Formula C₃₉H₄₇N₉O₃

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 146.1
  • −1 ≤ LogP ≤ 5 4.81
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 689.9
  • LogP ≤ 5 4.81
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 146.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cc(C[C@@H](NC(=O)N2CCC(c3cc4ccccc4[nH]c3=O)CC2)C(=O)N2CCC(N3CCC(c4ncc[nH]4)CC3)CC2)cc2cn[nH]c12
InChI 
InChI=1S/C39H47N9O3/c1-25-20-26(21-30-24-42-45-35(25)30)22-34(38(50)47-18-10-31(11-19-47)46-14-8-28(9-15-46)36-40-12-13-41-36)44-39(51)48-16-6-27(7-17-48)32-23-29-4-2-3-5-33(29)43-37(32)49/h2-5,12-13,20-21,23-24,27-28,31,34H,6-11,14-19,22H2,1H3,(H,40,41)(H,42,45)(H,43,49)(H,44,51)/t34-/m1/s1
InChIKey 
MVRSOVGSOQKFGI-UUWRZZSWSA-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
599705
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)