Ligand profile

ZINC110928990

Virtual-screening candidate from ZINC.

Bound to: KP13_01970 — Non-specific ribonucleoside hydrolase rihC

Via homolog UniProt P33022 Formula C₁₁H₁₄N₄O₅
Tanimoto 0.78
Mol. weight 282.26 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC110928990
UniProt (similar protein)
P33022
Tanimoto
0.776
Target protein
KP13_01970

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 282.26 Da
LogP (Crippen) -1.61
H-bond donors 3
H-bond acceptors 8
TPSA 122.49 Ų
Rotatable bonds 3
Aromatic rings 2 / 3
Heavy atoms 20
Fraction sp³ C 0.55
Formula C₁₁H₁₄N₄O₅

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 122.5
  • −1 ≤ LogP ≤ 5 -1.61
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 282.3
  • LogP ≤ 5 -1.61
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 122.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CO[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(=O)[nH]cnc21
InChI 
InChI=1S/C11H14N4O5/c1-19-8-7(17)5(2-16)20-11(8)15-4-14-6-9(15)12-3-13-10(6)18/h3-5,7-8,11,16-17H,2H2,1H3,(H,12,13,18)/t5-,7-,8+,11-/m1/s1
InChIKey 
HPHXOIULGYVAKW-ICQCTTRCSA-N

Provenance

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

Method
LigQ nearest_k
Query
NOS
Homolog
P33022

External resources

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

Other ligands for this protein

Quick navigation to other ligands bound to KP13_01970.

PDB 5

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

Ligand PDB entry

ChEMBL 1

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)