Ligand profile

ZINC4758247

Virtual-screening candidate from ZINC.

Bound to: VK055_3123 — biotin operon repressor

Via homolog UniProt O57883 Formula C₁₀H₁₂N₄O₄
Tanimoto 0.60
Mol. weight 252.23 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4758247
UniProt (similar protein)
O57883
Tanimoto
0.596
Target protein
VK055_3123

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 252.23 Da
LogP (Crippen) -1.56
H-bond donors 3
H-bond acceptors 8
TPSA 113.52 Ų
Rotatable bonds 2
Aromatic rings 2 / 3
Heavy atoms 18
Fraction sp³ C 0.50
Formula C₁₀H₁₂N₄O₄

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 113.5
  • −1 ≤ LogP ≤ 5 -1.56
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 252.2
  • LogP ≤ 5 -1.56
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 113.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
OC[C@@H]1O[C@H](n2cnc3cncnc32)[C@H](O)[C@@H]1O
InChI 
InChI=1S/C10H12N4O4/c15-2-6-7(16)8(17)10(18-6)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-17H,2H2/t6-,7+,8+,10-/m0/s1
InChIKey 
MRWXACSTFXYYMV-WHQQTDPMSA-N

Provenance

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

Method
LigQ nearest_k
Query
ADN
Homolog
O57883

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_3123.

PDB 5

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

Ligand PDB entry

ChEMBL 2

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)