Ligand profile

CHEMBL4872061

Bioactivity hit from ChEMBL on a similar protein.

Bound to: A0A075B6I6

Via homolog UniProt P01721 Formula C₂₆H₃₁N₃O₅
pchembl 6.71 ~195.0 nM
Mol. weight 465.55 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4872061
UniProt (similar protein)
P01721
pchembl
6.710 (~195.0 nM)
Target protein
A0A075B6I6

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 465.55 Da
LogP (Crippen) 4.37
H-bond donors 2
H-bond acceptors 6
TPSA 100.88 Ų
Rotatable bonds 9
Aromatic rings 3 / 3
Heavy atoms 34
Fraction sp³ C 0.35
Formula C₂₆H₃₁N₃O₅

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 100.9
  • −1 ≤ LogP ≤ 5 4.37
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 465.6
  • LogP ≤ 5 4.37
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 100.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCN(CC)c1ccc2c(C)c(CCOC(=O)NCc3cccc(NC(C)=O)c3)c(=O)oc2c1
InChI 
InChI=1S/C26H31N3O5/c1-5-29(6-2)21-10-11-22-17(3)23(25(31)34-24(22)15-21)12-13-33-26(32)27-16-19-8-7-9-20(14-19)28-18(4)30/h7-11,14-15H,5-6,12-13,16H2,1-4H3,(H,27,32)(H,28,30)
InChIKey 
CKLMKXDIYDBIPU-UHFFFAOYSA-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
PF07686

External resources

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

Other ligands for this protein

Quick navigation to other ligands bound to A0A075B6I6.

PDB 55

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 28

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)