Ligand profile

ZINC19074752

Virtual-screening candidate from ZINC.

Bound to: KP13_01311 — Methylmalonate semialdehyde dehydrogenase acylating

Via homolog UniProt P00352 Formula C₁₈H₂₁N₃OS₂
Tanimoto 1.00
Mol. weight 359.52 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC19074752
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 359.52 Da
LogP (Crippen) 4.46
H-bond donors 0
H-bond acceptors 6
TPSA 58.68 Ų
Rotatable bonds 3
Aromatic rings 2 / 4
Heavy atoms 24
Fraction sp³ C 0.61
Formula C₁₈H₂₁N₃OS₂

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 58.7
  • −1 ≤ LogP ≤ 5 4.46
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 359.5
  • LogP ≤ 5 4.46
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 58.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N#CCSc1nc2sc3c(c2c(=O)n1C1CCCCC1)CCCC3
InChI 
InChI=1S/C18H21N3OS2/c19-10-11-23-18-20-16-15(13-8-4-5-9-14(13)24-16)17(22)21(18)12-6-2-1-3-7-12/h12H,1-9,11H2
InChIKey 
XDFGIJJLUOIQRH-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
CHEMBL1384601
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)