Ligand profile

ZINC38622096

Virtual-screening candidate from ZINC.

Bound to: KP13_01986 — Molybdopterin adenylyltransferase

Via homolog UniProt Q03555 Formula C₂₀H₁₂N₄O₄
Tanimoto 0.71
Mol. weight 372.34 Da
Permeability Check
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC38622096
UniProt (similar protein)
Q03555
Tanimoto
0.714
Target protein
KP13_01986

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 372.34 Da
LogP (Crippen) 2.96
H-bond donors 0
H-bond acceptors 6
TPSA 99.48 Ų
Rotatable bonds 4
Aromatic rings 2 / 4
Heavy atoms 28
Fraction sp³ C 0.00
Formula C₂₀H₁₂N₄O₄

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 99.5
  • −1 ≤ LogP ≤ 5 2.96
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 372.3
  • LogP ≤ 5 2.96
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 99.5
PAINS Alert

Matches PAINS filter: azo_A(324). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C1C=CC(=O)N1c1ccc(/N=N/c2ccc(N3C(=O)C=CC3=O)cc2)cc1
InChI 
InChI=1S/C20H12N4O4/c25-17-9-10-18(26)23(17)15-5-1-13(2-6-15)21-22-14-3-7-16(8-4-14)24-19(27)11-12-20(24)28/h1-12H/b22-21+
InChIKey 
IEMFDYPKHKLPGO-QURGRASLSA-N

Provenance

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

Method
LigQ nearest_k
Query
3F7
Homolog
Q03555

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_01986.

PDB 10

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)