Ligand profile

ZINC2382332402

Virtual-screening candidate from ZINC.

Bound to: VK055_2087 — calcineurin-like phosphoesterase family protein

Via homolog UniProt Q61503 Formula C₁₆H₂₃ClN₅O₇P
Tanimoto 1.00
Mol. weight 463.82 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2382332402
UniProt (similar protein)
Q61503
Tanimoto
1.000
Target protein
VK055_2087

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 463.82 Da
LogP (Crippen) 0.61
H-bond donors 5
H-bond acceptors 10
TPSA 172.08 Ų
Rotatable bonds 7
Aromatic rings 2 / 4
Heavy atoms 30
Fraction sp³ C 0.69
Formula C₁₆H₂₃ClN₅O₇P

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 172.1
  • −1 ≤ LogP ≤ 5 0.61
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 463.8
  • LogP ≤ 5 0.61
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 172.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=P(O)(O)COC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@@H](O)[C@H]1O
InChI 
InChI=1S/C16H23ClN5O7P/c17-16-20-13(19-8-3-1-2-4-8)9-5-18-22(14(9)21-16)15-12(24)11(23)10(29-15)6-28-7-30(25,26)27/h5,8,10-12,15,23-24H,1-4,6-7H2,(H,19,20,21)(H2,25,26,27)/t10-,11+,12+,15-/m1/s1
InChIKey 
IVHVIBKVJIZKOC-OXJKWZBOSA-N

Provenance

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

Method
LigQ nearest_k
Query
OO5
Homolog
Q61503

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_2087.

PDB 15

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

Ligand PDB entry

ChEMBL 100

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)