Ligand profile

CHEMBL221261

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_04562 — putative oxidoreductase

Via homolog UniProt P16232 Formula C₂₄H₃₃Cl₂N₃O₂
pchembl 7.17 ~67.6 nM
Mol. weight 466.45 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL221261
UniProt (similar protein)
P16232
pchembl
7.170 (~67.6 nM)
Target protein
KP13_04562

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 466.45 Da
LogP (Crippen) 5.44
H-bond donors 2
H-bond acceptors 3
TPSA 75.43 Ų
Rotatable bonds 6
Aromatic rings 1 / 4
Heavy atoms 31
Fraction sp³ C 0.67
Formula C₂₄H₃₃Cl₂N₃O₂

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 75.4
  • −1 ≤ LogP ≤ 5 5.44
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 466.5
  • LogP ≤ 5 5.44
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 75.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1c(Cl)cc(C(=O)N(C2CC2)[C@H]2CC[C@@H](C(=O)NCC3CCCCC3)CC2)cc1Cl
InChI 
InChI=1S/C24H33Cl2N3O2/c25-20-12-17(13-21(26)22(20)27)24(31)29(19-10-11-19)18-8-6-16(7-9-18)23(30)28-14-15-4-2-1-3-5-15/h12-13,15-16,18-19H,1-11,14,27H2,(H,28,30)/t16-,18+
InChIKey 
OLMCJWZDIBDVMD-MAEOIBBWSA-N

Provenance

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

Method
LigQ nearest_k
Source
ChEMBL
Binding sites
PF00106

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_04562.

PDB 2

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

Ligand PDB entry

ChEMBL 99

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)