Ligand profile

ZINC34962340

Virtual-screening candidate from ZINC.

Bound to: KP13_03039 — Molybdenum cofactor biosynthesis protein C

Via homolog UniProt P0A738 Formula C₁₀H₁₄N₅O₈P
Tanimoto 0.64
Mol. weight 363.22 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC34962340
UniProt (similar protein)
P0A738
Tanimoto
0.639
Target protein
KP13_03039

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 363.22 Da
LogP (Crippen) -2.52
H-bond donors 7
H-bond acceptors 11
TPSA 201.28 Ų
Rotatable bonds 0
Aromatic rings 1 / 4
Heavy atoms 24
Fraction sp³ C 0.60
Formula C₁₀H₁₄N₅O₈P

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 201.3
  • −1 ≤ LogP ≤ 5 -2.52
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 363.2
  • LogP ≤ 5 -2.52
  • H-bond donors ≤ 5 7
  • H-bond acceptors ≤ 10 11
Veber's rules Fail
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 201.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1nc2c(c(=O)[nH]1)N[C@@H]1[C@H](N2)O[C@@H]2CO[P@@](=O)(O)O[C@@H]2C1(O)O
InChI 
InChI=1S/C10H14N5O8P/c11-9-14-6-3(7(16)15-9)12-4-8(13-6)22-2-1-21-24(19,20)23-5(2)10(4,17)18/h2,4-5,8,12,17-18H,1H2,(H,19,20)(H4,11,13,14,15,16)/t2-,4-,5+,8-/m1/s1
InChIKey 
CZAKJJUNKNPTTO-AJFJRRQVSA-N

Provenance

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

Method
LigQ sequence
Query
8CS
Homolog
P0A738

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_03039.

PDB 2

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

Ligand PDB entry

ZINC 2

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)