Ligand profile

ZINC9469693

Virtual-screening candidate from ZINC.

Bound to: VK055_3078 — isocitrate lyase

Via homolog UniProt P9WKK7 Formula C₂₀H₂₄FN₃O₄S
Tanimoto 0.74
Mol. weight 421.49 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC9469693
UniProt (similar protein)
P9WKK7
Tanimoto
0.742
Target protein
VK055_3078

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 421.49 Da
LogP (Crippen) 2.26
H-bond donors 1
H-bond acceptors 6
TPSA 82.85 Ų
Rotatable bonds 6
Aromatic rings 2 / 3
Heavy atoms 29
Fraction sp³ C 0.45
Formula C₂₀H₂₄FN₃O₄S

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 2.26
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 421.5
  • LogP ≤ 5 2.26
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • 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)CCSC)CC3)cc21
InChI 
InChI=1S/C20H24FN3O4S/c1-3-22-12-14(20(27)28)19(26)13-10-15(21)17(11-16(13)22)23-5-7-24(8-6-23)18(25)4-9-29-2/h10-12H,3-9H2,1-2H3,(H,27,28)
InChIKey 
UHAIWEXDWCXFQY-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)