Ligand profile

ZINC4869545

Virtual-screening candidate from ZINC.

Bound to: VK055_3078 — isocitrate lyase

Via homolog UniProt P9WKK7 Formula C₂₂H₂₈FN₃O₄
Tanimoto 0.75
Mol. weight 417.48 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4869545
UniProt (similar protein)
P9WKK7
Tanimoto
0.754
Target protein
VK055_3078

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 417.48 Da
LogP (Crippen) 3.09
H-bond donors 1
H-bond acceptors 5
TPSA 82.85 Ų
Rotatable bonds 7
Aromatic rings 2 / 3
Heavy atoms 30
Fraction sp³ C 0.50
Formula C₂₂H₂₈FN₃O₄

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 3.09
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 417.5
  • LogP ≤ 5 3.09
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
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 
CCCCCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3CC)CC1
InChI 
InChI=1S/C22H28FN3O4/c1-3-5-6-7-20(27)26-10-8-25(9-11-26)19-13-18-15(12-17(19)23)21(28)16(22(29)30)14-24(18)4-2/h12-14H,3-11H2,1-2H3,(H,29,30)
InChIKey 
LTUUSLDSFNIQNE-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)