Ligand profile

CHEMBL6023861

Bioactivity hit from ChEMBL on a similar protein.

Bound to: P35318

Via homolog UniProt P06881 Formula C₄₂H₅₃N₉O₃
pchembl 9.80 ~0.2 nM
Mol. weight 731.95 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL6023861
UniProt (similar protein)
P06881
pchembl
9.800 (~0.2 nM)
Target protein
P35318

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 731.95 Da
LogP (Crippen) 5.69
H-bond donors 3
H-bond acceptors 7
TPSA 135.25 Ų
Rotatable bonds 9
Aromatic rings 5 / 8
Heavy atoms 54
Fraction sp³ C 0.50
Formula C₄₂H₅₃N₉O₃

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 135.2
  • −1 ≤ LogP ≤ 5 5.69
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 731.9
  • LogP ≤ 5 5.69
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 135.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCn1ccnc1C1CCN(C2CCN(C(=O)[C@@H](Cc3cc(C)c4[nH]ncc4c3)NC(=O)N3CCC(c4cc5ccccc5[nH]c4=O)CC3)CC2)CC1
InChI 
InChI=1S/C42H53N9O3/c1-3-15-49-22-14-43-39(49)31-10-16-48(17-11-31)34-12-20-50(21-13-34)41(53)37(25-29-23-28(2)38-33(24-29)27-44-47-38)46-42(54)51-18-8-30(9-19-51)35-26-32-6-4-5-7-36(32)45-40(35)52/h4-7,14,22-24,26-27,30-31,34,37H,3,8-13,15-21,25H2,1-2H3,(H,44,47)(H,45,52)(H,46,54)/t37-/m1/s1
InChIKey 
BBQIOOSMYHRLRY-DIPNUNPCSA-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
599707
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)