Ligand profile

61T

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

Bound to: KP13_02344 — moeB family protein

Via homolog PDB 5l6j UniProt P22515 Formula C₁₉H₂₀F₃N₅O₅S₂
Mol. weight 519.53 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
61T
PDB
5l6j
UniProt (similar protein)
P22515
Target protein
KP13_02344

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 519.53 Da
LogP (Crippen) 1.75
H-bond donors 4
H-bond acceptors 10
TPSA 152.07 Ų
Rotatable bonds 7
Aromatic rings 3 / 4
Heavy atoms 34
Fraction sp³ C 0.37
Formula C₁₉H₂₀F₃N₅O₅S₂

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 152.1
  • −1 ≤ LogP ≤ 5 1.75
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 519.5
  • LogP ≤ 5 1.75
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 152.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1cc(cc(c1)SC(F)(F)F)c2cc3nccc(n3n2)N[C@@H]4C[C@@H]([C@H]([C@H]4O)O)COS(=O)(=O)N
InChI 
InChI=1S/C19H20F3N5O5S2/c20-19(21,22)33-12-3-1-2-10(6-12)13-8-16-24-5-4-15(27(16)26-13)25-14-7-11(17(28)18(14)29)9-32-34(23,30)31/h1-6,8,11,14,17-18,25,28-29H,7,9H2,(H2,23,30,31)/t11-,14-,17-,18+/m1/s1
InChIKey 
KJDAGXLMHXUAGV-DGWLBADLSA-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
PF00899

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_02344.

PDB 9

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

Ligand PDB entry

ChEMBL 31

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

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

Compound Similarity (Tanimoto)