Ligand profile

CHEMBL4796632

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03630 — Acriflavine resistance protein B

Via homolog UniProt P31224 Formula C₂₉H₃₂BrNO₄
Mol. weight 538.48 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4796632
UniProt (similar protein)
P31224
Target protein
KP13_03630

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 538.48 Da
LogP (Crippen) 6.53
H-bond donors 0
H-bond acceptors 4
TPSA 48.00 Ų
Rotatable bonds 4
Aromatic rings 3 / 5
Heavy atoms 35
Fraction sp³ C 0.41
Formula C₂₉H₃₂BrNO₄

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 48.0
  • −1 ≤ LogP ≤ 5 6.53
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 538.5
  • LogP ≤ 5 6.53
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 48.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC1CN(C(=O)c2cc3c(OCc4ccc(Br)cc4)cccc3c3c2CCC(C)(C)O3)CC(C)O1
InChI 
InChI=1S/C29H32BrNO4/c1-18-15-31(16-19(2)34-18)28(32)25-14-24-22(27-23(25)12-13-29(3,4)35-27)6-5-7-26(24)33-17-20-8-10-21(30)11-9-20/h5-11,14,18-19H,12-13,15-17H2,1-4H3
InChIKey 
OWDOGUCFEWPCGQ-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ sequence
Source
ChEMBL
Activity
Active
Binding sites
PF00873

External resources

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

Other ligands for this protein

Quick navigation to other ligands bound to KP13_03630.

PDB 34

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

Ligand PDB entry

ChEMBL 52

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)