Ligand profile

CHEMBL4740685

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03630 — Acriflavine resistance protein B

Via homolog UniProt P31224 Formula C₂₉H₃₁Cl₂NO₄
Mol. weight 528.48 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4740685
UniProt (similar protein)
P31224
Target protein
KP13_03630

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 528.48 Da
LogP (Crippen) 7.08
H-bond donors 0
H-bond acceptors 4
TPSA 48.00 Ų
Rotatable bonds 4
Aromatic rings 3 / 5
Heavy atoms 36
Fraction sp³ C 0.41
Formula C₂₉H₃₁Cl₂NO₄

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 7.08
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 528.5
  • LogP ≤ 5 7.08
  • 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(OCc4c(Cl)cccc4Cl)cccc3c3c2CCC(C)(C)O3)CC(C)O1
InChI 
InChI=1S/C29H31Cl2NO4/c1-17-14-32(15-18(2)35-17)28(33)22-13-21-19(27-20(22)11-12-29(3,4)36-27)7-5-10-26(21)34-16-23-24(30)8-6-9-25(23)31/h5-10,13,17-18H,11-12,14-16H2,1-4H3
InChIKey 
PSQRILIVPTYRAW-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)