Ligand profile

ZINC3107243

Virtual-screening candidate from ZINC.

Bound to: KP13_01290 — Aspartate carbamoyltransferase

Via homolog UniProt P0A786 Formula C₁₅H₁₆N₂O₈
Tanimoto 0.59
Mol. weight 352.30 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3107243
UniProt (similar protein)
P0A786
Tanimoto
0.588
Target protein
KP13_01290

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 352.30 Da
LogP (Crippen) 0.99
H-bond donors 5
H-bond acceptors 5
TPSA 170.10 Ų
Rotatable bonds 9
Aromatic rings 1 / 1
Heavy atoms 25
Fraction sp³ C 0.27
Formula C₁₅H₁₆N₂O₈

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 170.1
  • −1 ≤ LogP ≤ 5 0.99
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 352.3
  • LogP ≤ 5 0.99
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 5
Veber's rules Fail
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 170.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)CCC(=O)Nc1cc(NC(=O)CCC(=O)O)cc(C(=O)O)c1
InChI 
InChI=1S/C15H16N2O8/c18-11(1-3-13(20)21)16-9-5-8(15(24)25)6-10(7-9)17-12(19)2-4-14(22)23/h5-7H,1-4H2,(H,16,18)(H,17,19)(H,20,21)(H,22,23)(H,24,25)
InChIKey 
WZAXTYUTZBIWNX-UHFFFAOYSA-N

Provenance

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

Method
LigQ sequence
Query
EOZ
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)