Ligand profile

ZINC4963544

Virtual-screening candidate from ZINC.

Bound to: KP13_01970 — Non-specific ribonucleoside hydrolase rihC

Via homolog UniProt P33022 Formula C₁₁H₁₅N₅O₄
Tanimoto 0.79
Mol. weight 281.27 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4963544
UniProt (similar protein)
P33022
Tanimoto
0.787
Target protein
KP13_01970

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 281.27 Da
LogP (Crippen) -2.04
H-bond donors 4
H-bond acceptors 8
TPSA 125.29 Ų
Rotatable bonds 3
Aromatic rings 2 / 3
Heavy atoms 20
Fraction sp³ C 0.55
Formula C₁₁H₁₅N₅O₄

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 125.3
  • −1 ≤ LogP ≤ 5 -2.04
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 281.3
  • LogP ≤ 5 -2.04
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 125.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN[C@H]1[C@@H](CO)O[C@H](n2cnc3c(=O)[nH]cnc32)[C@@H]1O
InChI 
InChI=1S/C11H15N5O4/c1-12-6-5(2-17)20-11(8(6)18)16-4-15-7-9(16)13-3-14-10(7)19/h3-6,8,11-12,17-18H,2H2,1H3,(H,13,14,19)/t5-,6+,8-,11+/m1/s1
InChIKey 
HFQKBHYQKIHLKT-AGNDVQSCSA-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)