Ligand profile

ZINC174595

Virtual-screening candidate from ZINC.

Bound to: KP13_00869 — Inosine-5'-monophosphate dehydrogenase

Via homolog UniProt A0A6L8P2U9 Formula C₁₆H₁₅N₃O₂
Tanimoto 0.76
Mol. weight 281.31 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC174595
UniProt (similar protein)
A0A6L8P2U9
Tanimoto
0.755
Target protein
KP13_00869

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 281.31 Da
LogP (Crippen) 3.48
H-bond donors 1
H-bond acceptors 4
TPSA 68.02 Ų
Rotatable bonds 3
Aromatic rings 3 / 3
Heavy atoms 21
Fraction sp³ C 0.19
Formula C₁₆H₁₅N₃O₂

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 68.0
  • −1 ≤ LogP ≤ 5 3.48
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 281.3
  • LogP ≤ 5 3.48
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 68.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1
InChI 
InChI=1S/C16H15N3O2/c1-10(2)15(20)18-12-3-4-14-13(9-12)19-16(21-14)11-5-7-17-8-6-11/h3-10H,1-2H3,(H,18,20)
InChIKey 
WKJWHIPCPSPREK-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL2348634
Homolog
A0A6L8P2U9

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_00869.

PDB 14

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

Ligand PDB entry

ChEMBL 19

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)