Ligand profile

ZINC8740034

Virtual-screening candidate from ZINC.

Bound to: HT085_RS00215 — oligoribonuclease

Via homolog UniProt Q47VZ4 Formula C₁₉H₂₁ClN₃O₈P
Tanimoto 0.59
Mol. weight 485.82 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC8740034
UniProt (similar protein)
Q47VZ4
Tanimoto
0.592
Target protein
HT085_RS00215

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 485.82 Da
LogP (Crippen) 2.28
H-bond donors 2
H-bond acceptors 10
TPSA 152.87 Ų
Rotatable bonds 9
Aromatic rings 2 / 3
Heavy atoms 32
Fraction sp³ C 0.42
Formula C₁₉H₂₁ClN₃O₈P

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 152.9
  • −1 ≤ LogP ≤ 5 2.28
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 485.8
  • LogP ≤ 5 2.28
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 152.9
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)(OCCC#N)Oc3ccc(Cl)cc3)O2)c(=O)[nH]c1=O
InChI 
InChI=1S/C19H21ClN3O8P/c1-12-10-23(19(26)22-18(12)25)17-9-15(24)16(30-17)11-29-32(27,28-8-2-7-21)31-14-5-3-13(20)4-6-14/h3-6,10,15-17,24H,2,8-9,11H2,1H3,(H,22,25,26)/t15-,16-,17+,32+/m0/s1
InChIKey 
CSTDPXBQOOLNCL-YAQQPDCCSA-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)