Ligand profile

FPD

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

Bound to: KP13_32218 — Transcription termination factor rho

Via homolog PDB 1xpu UniProt P0AG30 Formula C₁₉H₂₄N₂O₈S
Mol. weight 440.47 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
FPD
PDB
1xpu
UniProt (similar protein)
P0AG30
Target protein
KP13_32218

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 440.47 Da
LogP (Crippen) -1.64
H-bond donors 6
H-bond acceptors 9
TPSA 165.42 Ų
Rotatable bonds 7
Aromatic rings 1 / 4
Heavy atoms 30
Fraction sp³ C 0.53
Formula C₁₉H₂₄N₂O₈S

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 -1.64
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 440.5
  • LogP ≤ 5 -1.64
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 7
  • 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@@H](CCO1)CSc3cccc(c3)C=O)(C(=O)N2)O)O)O
InChI 
InChI=1S/C19H24N2O8S/c1-17(27,10-23)14(24)19-16(26)20-18(28,15(25)21-19)12(5-6-29-19)9-30-13-4-2-3-11(7-13)8-22/h2-4,7-8,12,14,23-24,27-28H,5-6,9-10H2,1H3,(H,20,26)(H,21,25)/t12-,14-,17-,18+,19-/m0/s1
InChIKey 
LVFCJUVYCSPOOY-KRJMWWHISA-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)