Ligand profile

CHEMBL5429556

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03630 — Acriflavine resistance protein B

Via homolog UniProt P31224 Formula C₃₀H₃₅NO₆
Mol. weight 505.61 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5429556
UniProt (similar protein)
P31224
Target protein
KP13_03630

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 505.61 Da
LogP (Crippen) 5.27
H-bond donors 0
H-bond acceptors 6
TPSA 66.46 Ų
Rotatable bonds 8
Aromatic rings 3 / 5
Heavy atoms 37
Fraction sp³ C 0.43
Formula C₃₀H₃₅NO₆

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 66.5
  • −1 ≤ LogP ≤ 5 5.27
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 505.6
  • LogP ≤ 5 5.27
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 66.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(OCCCOc2cccc3c4c(c(C(=O)N5CCOCC5)cc23)CCC(C)(C)O4)cc1
InChI 
InChI=1S/C30H35NO6/c1-30(2)13-12-24-26(29(32)31-14-18-34-19-15-31)20-25-23(28(24)37-30)6-4-7-27(25)36-17-5-16-35-22-10-8-21(33-3)9-11-22/h4,6-11,20H,5,12-19H2,1-3H3
InChIKey 
UWPJCMMNJWEMKM-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)