Ligand profile

CHEMBL5802075

Bioactivity hit from ChEMBL on a similar protein.

Bound to: P35318

Via homolog UniProt P06881 Formula C₄₁H₅₀N₁₀O₅
pchembl 10.20 ~0.1 nM
Mol. weight 762.92 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5802075
UniProt (similar protein)
P06881
pchembl
10.200 (~0.1 nM)
Target protein
P35318

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 762.92 Da
LogP (Crippen) 4.38
H-bond donors 4
H-bond acceptors 9
TPSA 185.30 Ų
Rotatable bonds 9
Aromatic rings 5 / 8
Heavy atoms 56
Fraction sp³ C 0.49
Formula C₄₁H₅₀N₁₀O₅

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 185.3
  • −1 ≤ LogP ≤ 5 4.38
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 762.9
  • LogP ≤ 5 4.38
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 185.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCOC(=O)c1nnc(C2CCN(C3CCN(C(=O)[C@@H](Cc4cc(C)c5[nH]ncc5c4)NC(=O)N4CCC(c5cc6ccccc6[nH]c5=O)CC4)CC3)CC2)[nH]1
InChI 
InChI=1S/C41H50N10O5/c1-3-56-40(54)37-45-36(47-48-37)28-10-14-49(15-11-28)31-12-18-50(19-13-31)39(53)34(22-26-20-25(2)35-30(21-26)24-42-46-35)44-41(55)51-16-8-27(9-17-51)32-23-29-6-4-5-7-33(29)43-38(32)52/h4-7,20-21,23-24,27-28,31,34H,3,8-19,22H2,1-2H3,(H,42,46)(H,43,52)(H,44,55)(H,45,47,48)/t34-/m1/s1
InChIKey 
ZBZJVLNNWXGGTH-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
599710
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)