Ligand profile

ZINC16696671

Virtual-screening candidate from ZINC.

Bound to: KP13_04181 — Aspartate aminotransferase

Via homolog UniProt P00507 Formula C₁₉H₂₁N₃O₂S
Tanimoto 0.80
Mol. weight 355.46 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC16696671
UniProt (similar protein)
P00507
Tanimoto
0.800
Target protein
KP13_04181

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 355.46 Da
LogP (Crippen) 2.97
H-bond donors 2
H-bond acceptors 5
TPSA 75.07 Ų
Rotatable bonds 7
Aromatic rings 2 / 3
Heavy atoms 25
Fraction sp³ C 0.32
Formula C₁₉H₂₁N₃O₂S

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 75.1
  • −1 ≤ LogP ≤ 5 2.97
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 355.5
  • LogP ≤ 5 2.97
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 75.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCc1ccc(CCOc2ccc(C[C@@H]3SC(=N)NC3=O)cc2)nc1
InChI 
InChI=1S/C19H21N3O2S/c1-2-13-3-6-15(21-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(23)22-19(20)25-17/h3-8,12,17H,2,9-11H2,1H3,(H2,20,22,23)/t17-/m0/s1
InChIKey 
ABGJULHDDNEULW-KRWDZBQOSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL595
Homolog
P00507

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_04181.

PDB 39

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

Ligand PDB entry

ChEMBL 1

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)