Ligand profile

ZINC13816283

Virtual-screening candidate from ZINC.

Bound to: VK055_1073 — ABC transporter family protein

Via homolog UniProt Q9KIF7 Formula C₁₀H₁₁BrN₅O₆P
Tanimoto 0.68
Mol. weight 408.11 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC13816283
UniProt (similar protein)
Q9KIF7
Tanimoto
0.683
Target protein
VK055_1073

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 408.11 Da
LogP (Crippen) -0.05
H-bond donors 3
H-bond acceptors 10
TPSA 154.84 Ų
Rotatable bonds 1
Aromatic rings 2 / 4
Heavy atoms 23
Fraction sp³ C 0.50
Formula C₁₀H₁₁BrN₅O₆P

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 154.8
  • −1 ≤ LogP ≤ 5 -0.05
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 408.1
  • LogP ≤ 5 -0.05
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 154.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@@H]2CO[P@](=O)(O)O[C@H]2[C@@H]1O
InChI 
InChI=1S/C10H11BrN5O6P/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-5(17)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,17H,1H2,(H,18,19)(H2,12,13,14)/t3-,5+,6-,9-/m1/s1
InChIKey 
DVKQVRZMKBDMDH-FTWQFJAYSA-N

Provenance

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

Method
LigQ nearest_k
Query
2BA
Homolog
Q9KIF7

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_1073.

PDB 5

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)