Ligand profile

FB

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

Bound to: KP13_32218 — Transcription termination factor rho

Via homolog PDB 1xpr UniProt P0AG30 Formula C₁₃H₁₈N₂O₈
Mol. weight 330.29 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
FB
PDB
1xpr
UniProt (similar protein)
P0AG30
Target protein
KP13_32218

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 330.29 Da
LogP (Crippen) -3.73
H-bond donors 6
H-bond acceptors 8
TPSA 165.42 Ų
Rotatable bonds 4
Aromatic rings 0 / 3
Heavy atoms 23
Fraction sp³ C 0.62
Formula C₁₃H₁₈N₂O₈

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 165.4
  • −1 ≤ LogP ≤ 5 -3.73
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 330.3
  • LogP ≤ 5 -3.73
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 165.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@](CO)([C@@H]([C@@]12C(=O)N[C@@](C(=CC=O)CCO1)(C(=O)N2)O)O)O
InChI 
InChI=1S/C13H18N2O8/c1-11(21,6-17)8(18)13-10(20)14-12(22,9(19)15-13)7(2-4-16)3-5-23-13/h2,4,8,17-18,21-22H,3,5-6H2,1H3,(H,14,20)(H,15,19)/t8-,11-,12+,13-/m0/s1
InChIKey 
OWCIDQJNPLMOMK-KNDHEWATSA-N

Provenance

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

Method
LigQ sequence
Source
PDB
Binding sites
PF00006

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_32218.

PDB 10

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)