Ligand profile

CHEMBL426208

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_04562 — putative oxidoreductase

Via homolog UniProt P16232 Formula C₂₁H₂₇Cl₂N₃O₄
pchembl 7.85 ~14.1 nM
Mol. weight 456.37 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL426208
UniProt (similar protein)
P16232
pchembl
7.850 (~14.1 nM)
Target protein
KP13_04562

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 456.37 Da
LogP (Crippen) 3.37
H-bond donors 1
H-bond acceptors 5
TPSA 92.94 Ų
Rotatable bonds 6
Aromatic rings 1 / 3
Heavy atoms 30
Fraction sp³ C 0.57
Formula C₂₁H₂₇Cl₂N₃O₄

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 92.9
  • −1 ≤ LogP ≤ 5 3.37
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 456.4
  • LogP ≤ 5 3.37
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 92.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COC(=O)CN(C)C(=O)[C@H]1CC[C@@H](N(C(=O)c2cc(Cl)c(N)c(Cl)c2)C2CC2)CC1
InChI 
InChI=1S/C21H27Cl2N3O4/c1-25(11-18(27)30-2)20(28)12-3-5-14(6-4-12)26(15-7-8-15)21(29)13-9-16(22)19(24)17(23)10-13/h9-10,12,14-15H,3-8,11,24H2,1-2H3/t12-,14+
InChIKey 
DAEAJVPMQNJONR-XBXGTLAGSA-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)