Ligand profile

ZINC454732

Virtual-screening candidate from ZINC.

Bound to: VK055_2464 — guanosine monophosphate reductase

Via homolog UniProt Q0P9J4 Formula C₂₁H₂₄N₂O₂
Tanimoto 0.80
Mol. weight 336.44 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC454732
UniProt (similar protein)
Q0P9J4
Tanimoto
0.800
Target protein
VK055_2464

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 336.44 Da
LogP (Crippen) 4.98
H-bond donors 2
H-bond acceptors 2
TPSA 58.20 Ų
Rotatable bonds 5
Aromatic rings 2 / 2
Heavy atoms 25
Fraction sp³ C 0.24
Formula C₂₁H₂₄N₂O₂

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 58.2
  • −1 ≤ LogP ≤ 5 4.98
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 336.4
  • LogP ≤ 5 4.98
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 58.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(C(C)=O)cc2)c1
InChI 
InChI=1S/C21H24N2O2/c1-14(2)17-7-6-8-18(13-17)21(4,5)23-20(25)22-19-11-9-16(10-12-19)15(3)24/h6-13H,1H2,2-5H3,(H2,22,23,25)
InChIKey 
KVPRBCIDOLBJJL-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
2F1
Homolog
Q0P9J4

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_2464.

PDB 13

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

Ligand PDB entry

ChEMBL 16

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)