Ligand profile

ZINC1501317976

Virtual-screening candidate from ZINC.

Bound to: HT085_RS00215 — oligoribonuclease

Via homolog UniProt Q47VZ4 Formula C₁₆H₁₆ClN₂O₁₀P
Tanimoto 0.56
Mol. weight 462.74 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1501317976
UniProt (similar protein)
Q47VZ4
Tanimoto
0.560
Target protein
HT085_RS00215

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 462.74 Da
LogP (Crippen) 1.00
H-bond donors 3
H-bond acceptors 9
TPSA 174.53 Ų
Rotatable bonds 7
Aromatic rings 1 / 3
Heavy atoms 30
Fraction sp³ C 0.38
Formula C₁₆H₁₆ClN₂O₁₀P

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 174.5
  • −1 ≤ LogP ≤ 5 1.00
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 462.7
  • LogP ≤ 5 1.00
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 174.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C1NC(=O)[C@@H]([C@H]2C[C@H](O)[C@@H](CO[P@](=O)(O)Oc3ccc([N+](=O)[O-])cc3)O2)C=C1Cl
InChI 
InChI=1S/C16H16ClN2O10P/c17-11-5-10(15(21)18-16(11)22)13-6-12(20)14(28-13)7-27-30(25,26)29-9-3-1-8(2-4-9)19(23)24/h1-5,10,12-14,20H,6-7H2,(H,25,26)(H,18,21,22)/t10-,12+,13-,14-/m1/s1
InChIKey 
IVKBEYYVZUKWFK-YXCITZCRSA-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)