Ligand profile

C91

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: VK055_2464 — guanosine monophosphate reductase

Via homolog PDB 4mz8 UniProt Q0P9J4 Formula C₂₄H₁₈N₄O
Mol. weight 378.44 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
C91
PDB
4mz8
UniProt (similar protein)
Q0P9J4
Target protein
VK055_2464

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 378.44 Da
LogP (Crippen) 4.89
H-bond donors 1
H-bond acceptors 4
TPSA 59.81 Ų
Rotatable bonds 4
Aromatic rings 5 / 5
Heavy atoms 29
Fraction sp³ C 0.04
Formula C₂₄H₁₈N₄O

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 59.8
  • −1 ≤ LogP ≤ 5 4.89
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 378.4
  • LogP ≤ 5 4.89
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 59.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1ccc2cc(ccc2c1)NC(=O)Cn3c4ccccc4nc3c5ccccn5
InChI 
InChI=1S/C24H18N4O/c29-23(26-19-13-12-17-7-1-2-8-18(17)15-19)16-28-22-11-4-3-9-20(22)27-24(28)21-10-5-6-14-25-21/h1-15H,16H2,(H,26,29)
InChIKey 
XYCMWFINXXFAFG-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00478

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 12

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 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)