Ligand profile

CHEMBL4740029

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03630 — Acriflavine resistance protein B

Via homolog UniProt P31224 Formula C₃₀H₃₂N₂O₅
Mol. weight 500.60 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4740029
UniProt (similar protein)
P31224
Target protein
KP13_03630

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 500.60 Da
LogP (Crippen) 5.12
H-bond donors 1
H-bond acceptors 5
TPSA 77.10 Ų
Rotatable bonds 6
Aromatic rings 3 / 5
Heavy atoms 37
Fraction sp³ C 0.33
Formula C₃₀H₃₂N₂O₅

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 77.1
  • −1 ≤ LogP ≤ 5 5.12
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 500.6
  • LogP ≤ 5 5.12
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 77.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C=CC(=O)Nc1ccc(COc2cccc3c4c(c(C(=O)N5CCOCC5)cc23)CCC(C)(C)O4)cc1
InChI 
InChI=1S/C30H32N2O5/c1-4-27(33)31-21-10-8-20(9-11-21)19-36-26-7-5-6-22-24(26)18-25(29(34)32-14-16-35-17-15-32)23-12-13-30(2,3)37-28(22)23/h4-11,18H,1,12-17,19H2,2-3H3,(H,31,33)
InChIKey 
HHXFIVKTTOGIHM-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)