Ligand profile

CHEMBL2402470

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_04562 — putative oxidoreductase

Via homolog UniProt P16232 Formula C₂₁H₂₂Cl₂N₄O₂
pchembl 7.41 ~38.9 nM
Mol. weight 433.34 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL2402470
UniProt (similar protein)
P16232
pchembl
7.410 (~38.9 nM)
Target protein
KP13_04562

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 433.34 Da
LogP (Crippen) 4.47
H-bond donors 2
H-bond acceptors 4
TPSA 84.12 Ų
Rotatable bonds 2
Aromatic rings 3 / 4
Heavy atoms 29
Fraction sp³ C 0.33
Formula C₂₁H₂₂Cl₂N₄O₂

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 84.1
  • −1 ≤ LogP ≤ 5 4.47
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 433.3
  • LogP ≤ 5 4.47
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 84.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@@H]1CC(n2c(=O)[nH]c3ccccc32)C[C@@H](C)N1C(=O)c1cc(Cl)c(N)c(Cl)c1
InChI 
InChI=1S/C21H22Cl2N4O2/c1-11-7-14(27-18-6-4-3-5-17(18)25-21(27)29)8-12(2)26(11)20(28)13-9-15(22)19(24)16(23)10-13/h3-6,9-12,14H,7-8,24H2,1-2H3,(H,25,29)/t11-,12-/m1/s1
InChIKey 
AOWNYHBHZWHKOU-VXGBXAGGSA-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)