Ligand profile

ZINC4826776

Virtual-screening candidate from ZINC.

Bound to: KP13_01290 — Aspartate carbamoyltransferase

Via homolog UniProt P0A786 Formula C₁₇H₂₀N₂O₈
Tanimoto 0.56
Mol. weight 380.35 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4826776
UniProt (similar protein)
P0A786
Tanimoto
0.556
Target protein
KP13_01290

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 380.35 Da
LogP (Crippen) 1.77
H-bond donors 5
H-bond acceptors 5
TPSA 170.10 Ų
Rotatable bonds 11
Aromatic rings 1 / 1
Heavy atoms 27
Fraction sp³ C 0.35
Formula C₁₇H₂₀N₂O₈

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 1.77
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 380.4
  • LogP ≤ 5 1.77
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 5
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 170.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)CCCC(=O)Nc1cc(NC(=O)CCCC(=O)O)cc(C(=O)O)c1
InChI 
InChI=1S/C17H20N2O8/c20-13(3-1-5-15(22)23)18-11-7-10(17(26)27)8-12(9-11)19-14(21)4-2-6-16(24)25/h7-9H,1-6H2,(H,18,20)(H,19,21)(H,22,23)(H,24,25)(H,26,27)
InChIKey 
PIPDNTANEUIVIC-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)