Ligand profile

ZINC9550294

Virtual-screening candidate from ZINC.

Bound to: VK055_3078 — isocitrate lyase

Via homolog UniProt P9WKK7 Formula C₂₅H₂₆FN₃O₄S
Tanimoto 0.69
Mol. weight 483.57 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC9550294
UniProt (similar protein)
P9WKK7
Tanimoto
0.687
Target protein
VK055_3078

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 483.57 Da
LogP (Crippen) 3.69
H-bond donors 1
H-bond acceptors 6
TPSA 82.85 Ų
Rotatable bonds 7
Aromatic rings 3 / 4
Heavy atoms 34
Fraction sp³ C 0.32
Formula C₂₅H₂₆FN₃O₄S

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 82.8
  • −1 ≤ LogP ≤ 5 3.69
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 483.6
  • LogP ≤ 5 3.69
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 82.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)CCSc4ccccc4)CC3)cc21
InChI 
InChI=1S/C25H26FN3O4S/c1-2-27-16-19(25(32)33)24(31)18-14-20(26)22(15-21(18)27)28-9-11-29(12-10-28)23(30)8-13-34-17-6-4-3-5-7-17/h3-7,14-16H,2,8-13H2,1H3,(H,32,33)
InChIKey 
IQRPVZWVSPGEDH-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
CHEMBL1818380
Homolog
P9WKK7

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to VK055_3078.

PDB 9

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

Ligand PDB entry

ChEMBL 7

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)