Ligand profile

ZINC517085

Virtual-screening candidate from ZINC.

Bound to: KP13_01311 — Methylmalonate semialdehyde dehydrogenase acylating

Via homolog UniProt P00352 Formula C₁₆H₁₆N₄OS
Tanimoto 1.00
Mol. weight 312.40 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC517085
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 312.40 Da
LogP (Crippen) 2.96
H-bond donors 1
H-bond acceptors 6
TPSA 65.96 Ų
Rotatable bonds 5
Aromatic rings 3 / 3
Heavy atoms 22
Fraction sp³ C 0.12
Formula C₁₆H₁₆N₄OS

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 66.0
  • −1 ≤ LogP ≤ 5 2.96
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 312.4
  • LogP ≤ 5 2.96
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 66.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(-c2nnc(SCc3ccccc3)n2N)cc1
InChI 
InChI=1S/C16H16N4OS/c1-21-14-9-7-13(8-10-14)15-18-19-16(20(15)17)22-11-12-5-3-2-4-6-12/h2-10H,11,17H2,1H3
InChIKey 
JLGNOXFDWZKPHI-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
CHEMBL1575066
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)