Ligand profile

ZINC221841749

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q9BV23 Formula C₂₁H₃₀F₃N₃O₂
Tanimoto 0.74
Mol. weight 413.48 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC221841749
UniProt (similar protein)
Q9BV23
Tanimoto
0.741
Target protein
KP13_00976

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 413.48 Da
LogP (Crippen) 4.36
H-bond donors 0
H-bond acceptors 4
TPSA 36.02 Ų
Rotatable bonds 3
Aromatic rings 1 / 3
Heavy atoms 29
Fraction sp³ C 0.67
Formula C₂₁H₃₀F₃N₃O₂

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 36.0
  • −1 ≤ LogP ≤ 5 4.36
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 413.5
  • LogP ≤ 5 4.36
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 36.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)(C)OC(=O)N1CCN(Cc2ccc(C(F)(F)F)cc2N2CCCC2)CC1
InChI 
InChI=1S/C21H30F3N3O2/c1-20(2,3)29-19(28)27-12-10-25(11-13-27)15-16-6-7-17(21(22,23)24)14-18(16)26-8-4-5-9-26/h6-7,14H,4-5,8-13,15H2,1-3H3
InChIKey 
VGHKBHOONDBNAK-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL3945728
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)