Ligand profile

CHEMBL4846353

Bioactivity hit from ChEMBL on a similar protein.

Bound to: A0A075B6I6

Via homolog UniProt P01721 Formula C₂₈H₃₂N₄O₆S
pchembl 6.68 ~208.9 nM
Mol. weight 552.65 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4846353
UniProt (similar protein)
P01721
pchembl
6.680 (~208.9 nM)
Target protein
A0A075B6I6

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 552.65 Da
LogP (Crippen) 2.88
H-bond donors 1
H-bond acceptors 7
TPSA 120.24 Ų
Rotatable bonds 8
Aromatic rings 3 / 5
Heavy atoms 39
Fraction sp³ C 0.39
Formula C₂₈H₃₂N₄O₆S

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 120.2
  • −1 ≤ LogP ≤ 5 2.88
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 552.7
  • LogP ≤ 5 2.88
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 120.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCN(CC)c1ccc2c(C)c(CCN3C(=O)NC4(CCN(S(=O)(=O)c5ccccc5)C4)C3=O)c(=O)oc2c1
InChI 
InChI=1S/C28H32N4O6S/c1-4-30(5-2)20-11-12-22-19(3)23(25(33)38-24(22)17-20)13-15-32-26(34)28(29-27(32)35)14-16-31(18-28)39(36,37)21-9-7-6-8-10-21/h6-12,17H,4-5,13-16,18H2,1-3H3,(H,29,35)
InChIKey 
YZFZXCKKMNKKLO-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)