Ligand profile

ZINC62720588

Virtual-screening candidate from ZINC.

Bound to: VK055_1046 — feaB

Via homolog UniProt P30837 Formula C₁₈H₂₁ClN₆O₂
Tanimoto 0.77
Mol. weight 388.86 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC62720588
UniProt (similar protein)
P30837
Tanimoto
0.772
Target protein
VK055_1046

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 388.86 Da
LogP (Crippen) 0.55
H-bond donors 1
H-bond acceptors 8
TPSA 77.09 Ų
Rotatable bonds 3
Aromatic rings 3 / 4
Heavy atoms 27
Fraction sp³ C 0.39
Formula C₁₈H₂₁ClN₆O₂

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 77.1
  • −1 ≤ LogP ≤ 5 0.55
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 388.9
  • LogP ≤ 5 0.55
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 77.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cn1c(=O)c2c(nc(N3CCNCC3)n2Cc2cccc(Cl)c2)n(C)c1=O
InChI 
InChI=1S/C18H21ClN6O2/c1-22-15-14(16(26)23(2)18(22)27)25(11-12-4-3-5-13(19)10-12)17(21-15)24-8-6-20-7-9-24/h3-5,10,20H,6-9,11H2,1-2H3
InChIKey 
HINZOWFJNUOZBT-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
CHEMBL3416561
Homolog
P30837

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_1046.

PDB 2

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)