Ligand profile

ZINC31474923

Virtual-screening candidate from ZINC.

Bound to: KP13_05031 — Fumarate nitrate reduction regulatory protein

Via homolog UniProt C3SQJ7 Formula C₁₇H₁₈N₅O₆P
Tanimoto 0.55
Mol. weight 419.33 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC31474923
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 419.33 Da
LogP (Crippen) 1.21
H-bond donors 3
H-bond acceptors 10
TPSA 140.85 Ų
Rotatable bonds 4
Aromatic rings 3 / 5
Heavy atoms 29
Fraction sp³ C 0.35
Formula C₁₇H₁₈N₅O₆P

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 140.8
  • −1 ≤ LogP ≤ 5 1.21
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 419.3
  • LogP ≤ 5 1.21
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 140.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=[P@@]1(O)OC[C@H]2O[C@@H](n3cnc4c(NCc5ccccc5)ncnc43)[C@H](O)[C@@H]2O1
InChI 
InChI=1S/C17H18N5O6P/c23-13-14-11(7-26-29(24,25)28-14)27-17(13)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23H,6-7H2,(H,24,25)(H,18,19,20)/t11-,13-,14-,17-/m1/s1
InChIKey 
GDDBIAMRTVTOBL-LSCFUAHRSA-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)