Ligand profile

ZINC1583347

Virtual-screening candidate from ZINC.

Bound to: KP13_01290 — Aspartate carbamoyltransferase

Via homolog UniProt P0A786 Formula C₁₄H₁₆N₂O₄
Tanimoto 0.56
Mol. weight 276.29 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1583347
UniProt (similar protein)
P0A786
Tanimoto
0.562
Target protein
KP13_01290

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 276.29 Da
LogP (Crippen) 1.52
H-bond donors 2
H-bond acceptors 4
TPSA 92.34 Ų
Rotatable bonds 6
Aromatic rings 1 / 1
Heavy atoms 20
Fraction sp³ C 0.29
Formula C₁₄H₁₆N₂O₄

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 92.3
  • −1 ≤ LogP ≤ 5 1.52
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 276.3
  • LogP ≤ 5 1.52
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 92.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)CC(=O)Nc1cccc(NC(=O)CC(C)=O)c1
InChI 
InChI=1S/C14H16N2O4/c1-9(17)6-13(19)15-11-4-3-5-12(8-11)16-14(20)7-10(2)18/h3-5,8H,6-7H2,1-2H3,(H,15,19)(H,16,20)
InChIKey 
MSAABPAPRGCKNY-UHFFFAOYSA-N

Provenance

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

Method
LigQ sequence
Query
EOB
Homolog
P0A786

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_01290.

PDB 18

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

Ligand PDB entry

ChEMBL 2

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)