Ligand profile

ZINC44559643

Virtual-screening candidate from ZINC.

Bound to: KP13_05031 — Fumarate nitrate reduction regulatory protein

Via homolog UniProt C3SQJ7 Formula C₁₇H₁₆N₅O₇P
Tanimoto 0.55
Mol. weight 433.32 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC44559643
UniProt (similar protein)
C3SQJ7
Tanimoto
0.548
Target protein
KP13_05031

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 433.32 Da
LogP (Crippen) 0.85
H-bond donors 3
H-bond acceptors 10
TPSA 157.92 Ų
Rotatable bonds 3
Aromatic rings 3 / 5
Heavy atoms 30
Fraction sp³ C 0.29
Formula C₁₇H₁₆N₅O₇P

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 157.9
  • −1 ≤ LogP ≤ 5 0.85
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 433.3
  • LogP ≤ 5 0.85
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 157.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(Nc1ncnc2c1ncn2[C@H]1O[C@H]2CO[P@](=O)(O)O[C@@H]2[C@@H]1O)c1ccccc1
InChI 
InChI=1S/C17H16N5O7P/c23-12-13-10(6-27-30(25,26)29-13)28-17(12)22-8-20-11-14(18-7-19-15(11)22)21-16(24)9-4-2-1-3-5-9/h1-5,7-8,10,12-13,17,23H,6H2,(H,25,26)(H,18,19,21,24)/t10-,12-,13-,17-/m0/s1
InChIKey 
NXYCBMGKNCJXIC-PYERRIOISA-N

Provenance

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

Method
LigQ nearest_k
Query
PCG
Homolog
C3SQJ7

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_05031.

PDB 6

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)