Ligand profile

FGO

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: KP13_00647 — sn-glycerol-3-phosphate-binding periplasmic protein ugpB

Via homolog PDB 7c0f UniProt Q5SLB4 Formula C₂₂H₂₈N₇O₁₃P
Mol. weight 629.48 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
FGO
PDB
7c0f
UniProt (similar protein)
Q5SLB4
Target protein
KP13_00647

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 629.48 Da
LogP (Crippen) -3.39
H-bond donors 8
H-bond acceptors 17
TPSA 299.59 Ų
Rotatable bonds 8
Aromatic rings 3 / 6
Heavy atoms 43
Fraction sp³ C 0.59
Formula C₂₂H₂₈N₇O₁₃P

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 299.6
  • −1 ≤ LogP ≤ 5 -3.39
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 629.5
  • LogP ≤ 5 -3.39
  • H-bond donors ≤ 5 8
  • H-bond acceptors ≤ 10 17
Veber's rules Fail
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 299.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1nc2c(n1[C@H]3[C@@H]4CC(C[C@@H]4[C@H](O3)COP(=O)(O)O[C@@H]5[C@H](O[C@H]([C@@H]5O)N6C=CC(=O)NC6=O)CO)(O)O)N=C(NC2=O)N
InChI 
InChI=1S/C22H28N7O13P/c23-20-26-16-13(17(33)27-20)24-7-29(16)18-9-4-22(35,36)3-8(9)11(41-18)6-39-43(37,38)42-15-10(5-30)40-19(14(15)32)28-2-1-12(31)25-21(28)34/h1-2,7-11,14-15,18-19,30,32,35-36H,3-6H2,(H,37,38)(H,25,31,34)(H3,23,26,27,33)/t8-,9+,10+,11+,14+,15+,18+,19+/m0/s1
InChIKey 
UMWHQRFZYGKEGD-MIHJLMQYSA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF13416

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_00647.

PDB 9

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

Ligand PDB entry

ZINC 50

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

Compound Similarity (Tanimoto)