Ligand profile

CHEMBL374318

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_04562 — putative oxidoreductase

Via homolog UniProt P16232 Formula C₁₉H₂₃Cl₂N₃O₄
pchembl 7.70 ~20.0 nM
Mol. weight 428.32 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL374318
UniProt (similar protein)
P16232
pchembl
7.700 (~20.0 nM)
Target protein
KP13_04562

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 428.32 Da
LogP (Crippen) 2.94
H-bond donors 3
H-bond acceptors 4
TPSA 112.73 Ų
Rotatable bonds 6
Aromatic rings 1 / 3
Heavy atoms 28
Fraction sp³ C 0.53
Formula C₁₉H₂₃Cl₂N₃O₄

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 112.7
  • −1 ≤ LogP ≤ 5 2.94
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 428.3
  • LogP ≤ 5 2.94
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 112.7
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)NCC(=O)O)CC2)cc1Cl
InChI 
InChI=1S/C19H23Cl2N3O4/c20-14-7-11(8-15(21)17(14)22)19(28)24(13-5-6-13)12-3-1-10(2-4-12)18(27)23-9-16(25)26/h7-8,10,12-13H,1-6,9,22H2,(H,23,27)(H,25,26)/t10-,12+
InChIKey 
PIVHVYCTSLIOPL-KLPPZKSPSA-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)