Ligand profile

ZINC71773891

Virtual-screening candidate from ZINC.

Bound to: KP13_01290 — Aspartate carbamoyltransferase

Via homolog UniProt P0A786 Formula C₇H₁₀O₇
Tanimoto 0.67
Mol. weight 206.15 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC71773891
UniProt (similar protein)
P0A786
Tanimoto
0.667
Target protein
KP13_01290

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 206.15 Da
LogP (Crippen) -1.77
H-bond donors 4
H-bond acceptors 5
TPSA 132.13 Ų
Rotatable bonds 6
Aromatic rings 0 / 0
Heavy atoms 14
Fraction sp³ C 0.57
Formula C₇H₁₀O₇

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 132.1
  • −1 ≤ LogP ≤ 5 -1.77
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 206.1
  • LogP ≤ 5 -1.77
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 132.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(C[C@@H](O)C(=O)O)C[C@@H](O)C(=O)O
InChI 
InChI=1S/C7H10O7/c8-3(1-4(9)6(11)12)2-5(10)7(13)14/h4-5,9-10H,1-2H2,(H,11,12)(H,13,14)/t4-,5-/m1/s1
InChIKey 
BEQDPUDLMDERHR-RFZPGFLSSA-N

Provenance

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

Method
LigQ sequence
Query
MLT
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)