Ligand profile

ZINC2382314577

Virtual-screening candidate from ZINC.

Bound to: KP13_04428 — Adenosine deaminase

Via homolog UniProt P00813 Formula C₁₆H₁₉N₅O₅
Tanimoto 1.00
Mol. weight 361.36 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2382314577
UniProt (similar protein)
P00813
Tanimoto
1.000
Target protein
KP13_04428

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 361.36 Da
LogP (Crippen) -0.65
H-bond donors 3
H-bond acceptors 10
TPSA 155.99 Ų
Rotatable bonds 4
Aromatic rings 2 / 3
Heavy atoms 26
Fraction sp³ C 0.50
Formula C₁₆H₁₉N₅O₅

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 156.0
  • −1 ≤ LogP ≤ 5 -0.65
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 361.4
  • LogP ≤ 5 -0.65
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 156.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)C(=O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O
InChI 
InChI=1S/C16H19N5O5/c1-8(2)15(24)25-5-10-12(22)13(23)16(6-17,26-10)11-4-3-9-14(18)19-7-20-21(9)11/h3-4,7-8,10,12-13,22-23H,5H2,1-2H3,(H2,18,19,20)/t10-,12-,13-,16+/m1/s1
InChIKey 
YIHPGVCWGSURHO-VSBTWAGUSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL4863829
Homolog
P00813

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_04428.

PDB 12

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

Ligand PDB entry

ChEMBL 100

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)