Ligand profile

ZINC72138442

Virtual-screening candidate from ZINC.

Bound to: KP13_00976 — 2-succinyl-6-hydroxy-2, 4-cyclohexadiene-1-carboxylate synthase

Via homolog UniProt Q9BV23 Formula C₂₃H₂₆N₄O₂
Tanimoto 0.79
Mol. weight 390.49 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC72138442
UniProt (similar protein)
Q9BV23
Tanimoto
0.788
Target protein
KP13_00976

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 390.49 Da
LogP (Crippen) 3.79
H-bond donors 1
H-bond acceptors 5
TPSA 71.25 Ų
Rotatable bonds 4
Aromatic rings 3 / 4
Heavy atoms 29
Fraction sp³ C 0.35
Formula C₂₃H₂₆N₄O₂

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 71.2
  • −1 ≤ LogP ≤ 5 3.79
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 390.5
  • LogP ≤ 5 3.79
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 71.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC[C@H]1CCCCN1C(=O)n1ncc(C(O)(c2ccccc2)c2ccccc2)n1
InChI 
InChI=1S/C23H26N4O2/c1-2-20-15-9-10-16-26(20)22(28)27-24-17-21(25-27)23(29,18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-8,11-14,17,20,29H,2,9-10,15-16H2,1H3/t20-/m0/s1
InChIKey 
DGRUIUDIVFCWMX-FQEVSTJZSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL3964338
Homolog
Q9BV23

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_00976.

PDB 2

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 100

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)