Ligand profile

ZINC2276110

Virtual-screening candidate from ZINC.

Bound to: KP13_01311 — Methylmalonate semialdehyde dehydrogenase acylating

Via homolog UniProt P00352 Formula C₁₅H₉Cl₂NO₂
Tanimoto 1.00
Mol. weight 306.15 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2276110
UniProt (similar protein)
P00352
Tanimoto
1.000
Target protein
KP13_01311

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 306.15 Da
LogP (Crippen) 3.72
H-bond donors 0
H-bond acceptors 2
TPSA 37.38 Ų
Rotatable bonds 2
Aromatic rings 2 / 3
Heavy atoms 20
Fraction sp³ C 0.07
Formula C₁₅H₉Cl₂NO₂

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 37.4
  • −1 ≤ LogP ≤ 5 3.72
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 306.1
  • LogP ≤ 5 3.72
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 37.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C1C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccccc21
InChI 
InChI=1S/C15H9Cl2NO2/c16-11-6-5-9(7-12(11)17)8-18-13-4-2-1-3-10(13)14(19)15(18)20/h1-7H,8H2
InChIKey 
KGRJPLRFGLMQMV-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL375126
Homolog
P00352

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_01311.

PDB 11

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

Ligand PDB entry

ChEMBL 100

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)