Ligand profile

ZINC4533848

Virtual-screening candidate from ZINC.

Bound to: KP13_01290 — Aspartate carbamoyltransferase

Via homolog UniProt P0A786 Formula C₁₆H₂₂N₄O₁₃
Tanimoto 0.55
Mol. weight 478.37 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4533848
UniProt (similar protein)
P0A786
Tanimoto
0.552
Target protein
KP13_01290

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 478.37 Da
LogP (Crippen) -4.25
H-bond donors 9
H-bond acceptors 9
TPSA 299.82 Ų
Rotatable bonds 15
Aromatic rings 0 / 0
Heavy atoms 33
Fraction sp³ C 0.50
Formula C₁₆H₂₂N₄O₁₃

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 299.8
  • −1 ≤ LogP ≤ 5 -4.25
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 478.4
  • LogP ≤ 5 -4.25
  • H-bond donors ≤ 5 9
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 15
  • TPSA ≤ 140 Ų 299.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChI 
InChI=1S/C16H22N4O13/c17-5(1-9(21)22)13(29)18-6(2-10(23)24)14(30)19-7(3-11(25)26)15(31)20-8(16(32)33)4-12(27)28/h5-8H,1-4,17H2,(H,18,29)(H,19,30)(H,20,31)(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H,32,33)/t5-,6-,7-,8-/m0/s1
InChIKey 
OZRFYUJEXYKQDV-XAMCCFCMSA-N

Provenance

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

Method
LigQ sequence
Query
NCD
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)