Ligand profile

ZINC8190075

Virtual-screening candidate from ZINC.

Bound to: KP13_01290 — Aspartate carbamoyltransferase

Via homolog UniProt P0A786 Formula C₂₃H₂₀N₂O₄
Tanimoto 0.56
Mol. weight 388.42 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC8190075
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 388.42 Da
LogP (Crippen) 3.75
H-bond donors 3
H-bond acceptors 3
TPSA 95.50 Ų
Rotatable bonds 7
Aromatic rings 3 / 3
Heavy atoms 29
Fraction sp³ C 0.09
Formula C₂₃H₂₀N₂O₄

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 95.5
  • −1 ≤ LogP ≤ 5 3.75
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 388.4
  • LogP ≤ 5 3.75
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 95.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(Cc1ccccc1)Nc1cc(NC(=O)Cc2ccccc2)cc(C(=O)O)c1
InChI 
InChI=1S/C23H20N2O4/c26-21(11-16-7-3-1-4-8-16)24-19-13-18(23(28)29)14-20(15-19)25-22(27)12-17-9-5-2-6-10-17/h1-10,13-15H,11-12H2,(H,24,26)(H,25,27)(H,28,29)
InChIKey 
REZSQTDZJSOVOD-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)