Ligand profile

ZINC13516498

Virtual-screening candidate from ZINC.

Bound to: KP13_05031 — Fumarate nitrate reduction regulatory protein

Via homolog UniProt C3SQJ7 Formula C₁₄H₁₈N₅O₇P
Tanimoto 0.56
Mol. weight 399.30 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC13516498
UniProt (similar protein)
C3SQJ7
Tanimoto
0.563
Target protein
KP13_05031

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 399.30 Da
LogP (Crippen) 0.34
H-bond donors 3
H-bond acceptors 10
TPSA 157.92 Ų
Rotatable bonds 4
Aromatic rings 2 / 4
Heavy atoms 27
Fraction sp³ C 0.57
Formula C₁₄H₁₈N₅O₇P

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 0.34
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 399.3
  • LogP ≤ 5 0.34
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 157.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(O)O[C@H]2[C@H]1O
InChI 
InChI=1S/C14H18N5O7P/c1-2-3-8(20)18-12-9-13(16-5-15-12)19(6-17-9)14-10(21)11-7(25-14)4-24-27(22,23)26-11/h5-7,10-11,14,21H,2-4H2,1H3,(H,22,23)(H,15,16,18,20)/t7-,10-,11-,14-/m1/s1
InChIKey 
NVGDLMUKSMHEQT-FRJWGUMJSA-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)