Ligand profile

CHEMBL4854105

Bioactivity hit from ChEMBL on a similar protein.

Bound to: A0A075B6I6

Via homolog UniProt P01721 Formula C₂₈H₃₂N₈O₄
pchembl 7.26 ~55.0 nM
Mol. weight 544.62 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4854105
UniProt (similar protein)
P01721
pchembl
7.260 (~55.0 nM)
Target protein
A0A075B6I6

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 544.62 Da
LogP (Crippen) 2.52
H-bond donors 1
H-bond acceptors 10
TPSA 129.18 Ų
Rotatable bonds 7
Aromatic rings 4 / 6
Heavy atoms 40
Fraction sp³ C 0.43
Formula C₂₈H₃₂N₈O₄

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 129.2
  • −1 ≤ LogP ≤ 5 2.52
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 544.6
  • LogP ≤ 5 2.52
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 10
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 129.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCN(CC)c1ccc2c(C)c(CCN3C(=O)NC4(CCN(c5nccn6ncnc56)CC4)C3=O)c(=O)oc2c1
InChI 
InChI=1S/C28H32N8O4/c1-4-33(5-2)19-6-7-20-18(3)21(25(37)40-22(20)16-19)8-12-35-26(38)28(32-27(35)39)9-13-34(14-10-28)23-24-30-17-31-36(24)15-11-29-23/h6-7,11,15-17H,4-5,8-10,12-14H2,1-3H3,(H,32,39)
InChIKey 
HKHWLKVMPPAMSB-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)