Ligand profile

ZINC38580945

Virtual-screening candidate from ZINC.

Bound to: KP13_05031 — Fumarate nitrate reduction regulatory protein

Via homolog UniProt C3SQJ7 Formula C₁₆H₂₆N₇O₆P
Tanimoto 0.60
Mol. weight 443.40 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC38580945
UniProt (similar protein)
C3SQJ7
Tanimoto
0.597
Target protein
KP13_05031

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 443.40 Da
LogP (Crippen) 0.11
H-bond donors 5
H-bond acceptors 12
TPSA 192.89 Ų
Rotatable bonds 8
Aromatic rings 2 / 4
Heavy atoms 30
Fraction sp³ C 0.69
Formula C₁₆H₂₆N₇O₆P

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 192.9
  • −1 ≤ LogP ≤ 5 0.11
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 443.4
  • LogP ≤ 5 0.11
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 12
Veber's rules Fail
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 192.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NCCCCCCNc1nc(N)c2ncn([C@@H]3O[C@@H]4CO[P@](=O)(O)O[C@H]4[C@H]3O)c2n1
InChI 
InChI=1S/C16H26N7O6P/c17-5-3-1-2-4-6-19-16-21-13(18)10-14(22-16)23(8-20-10)15-11(24)12-9(28-15)7-27-30(25,26)29-12/h8-9,11-12,15,24H,1-7,17H2,(H,25,26)(H3,18,19,21,22)/t9-,11-,12-,15-/m1/s1
InChIKey 
RGMLRJHDNMCVGX-SDBHATRESA-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)