Ligand profile

CHEMBL4763478

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03630 — Acriflavine resistance protein B

Via homolog UniProt P31224 Formula C₁₈H₂₅NO₃
Mol. weight 303.40 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4763478
UniProt (similar protein)
P31224
Target protein
KP13_03630

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 303.40 Da
LogP (Crippen) 3.34
H-bond donors 1
H-bond acceptors 4
TPSA 47.56 Ų
Rotatable bonds 5
Aromatic rings 1 / 3
Heavy atoms 22
Fraction sp³ C 0.61
Formula C₁₈H₂₅NO₃

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 47.6
  • −1 ≤ LogP ≤ 5 3.34
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 303.4
  • LogP ≤ 5 3.34
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 47.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC1(C)CC(=O)c2ccc(OCCNC3CCCC3)cc2O1
InChI 
InChI=1S/C18H25NO3/c1-18(2)12-16(20)15-8-7-14(11-17(15)22-18)21-10-9-19-13-5-3-4-6-13/h7-8,11,13,19H,3-6,9-10,12H2,1-2H3
InChIKey 
MIQYGNNCRWYYAZ-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)