Ligand profile

ZINC142512519

Virtual-screening candidate from ZINC.

Bound to: HT085_RS00215 — oligoribonuclease

Via homolog UniProt Q47VZ4 Formula C₁₀H₁₇N₂O₁₃P₃S
Tanimoto 0.56
Mol. weight 498.24 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC142512519
UniProt (similar protein)
Q47VZ4
Tanimoto
0.557
Target protein
HT085_RS00215

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 498.24 Da
LogP (Crippen) 0.21
H-bond donors 6
H-bond acceptors 11
TPSA 227.07 Ų
Rotatable bonds 8
Aromatic rings 1 / 2
Heavy atoms 29
Fraction sp³ C 0.60
Formula C₁₀H₁₇N₂O₁₃P₃S

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 227.1
  • −1 ≤ LogP ≤ 5 0.21
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 498.2
  • LogP ≤ 5 0.21
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 11
Veber's rules Fail
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 227.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cn([C@@H]2C[C@H](O)[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O2)c(=S)[nH]c1=O
InChI 
InChI=1S/C10H17N2O13P3S/c1-5-3-12(10(29)11-9(5)14)8-2-6(13)7(23-8)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h3,6-8,13H,2,4H2,1H3,(H,18,19)(H,20,21)(H,11,14,29)(H2,15,16,17)/t6-,7-,8-/m0/s1
InChIKey 
RPGRVLDVCSQZTK-FXQIFTODSA-N

Provenance

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

Method
LigQ nearest_k
Query
9RC
Homolog
Q47VZ4

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to HT085_RS00215.

PDB 3

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)