Ligand profile

ZINC21798959

Virtual-screening candidate from ZINC.

Bound to: VK055_2378 — di-trans,poly-cis-decaprenylcistransferase

Via homolog UniProt O31751 Formula C₂₃H₂₄FN₇
Tanimoto 0.58
Mol. weight 417.49 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC21798959
UniProt (similar protein)
O31751
Tanimoto
0.582
Target protein
VK055_2378

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 417.49 Da
LogP (Crippen) 3.58
H-bond donors 0
H-bond acceptors 7
TPSA 62.45 Ų
Rotatable bonds 3
Aromatic rings 4 / 5
Heavy atoms 31
Fraction sp³ C 0.30
Formula C₂₃H₂₄FN₇

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 62.5
  • −1 ≤ LogP ≤ 5 3.58
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 417.5
  • LogP ≤ 5 3.58
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 62.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cc(C)nc(N2CCN(c3cc(C)nc4c(-c5ccc(F)cc5)cnn34)CC2)n1
InChI 
InChI=1S/C23H24FN7/c1-15-12-16(2)28-23(27-15)30-10-8-29(9-11-30)21-13-17(3)26-22-20(14-25-31(21)22)18-4-6-19(24)7-5-18/h4-7,12-14H,8-11H2,1-3H3
InChIKey 
HJSCOGAKMNTEJE-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
V0D
Homolog
O31751

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_2378.

PDB 4

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

Ligand PDB entry

ChEMBL 17

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)