Ligand profile

BU7

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

Bound to: KP13_02076 — Nuclease sbcCD subunit D

Via homolog PDB 6asc UniProt Q9X1X0 Formula C₁₄H₁₅NO₂S₂
Mol. weight 293.41 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
BU7
PDB
6asc
UniProt (similar protein)
Q9X1X0
Target protein
KP13_02076

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 293.41 Da
LogP (Crippen) 3.39
H-bond donors 1
H-bond acceptors 4
TPSA 40.54 Ų
Rotatable bonds 4
Aromatic rings 1 / 2
Heavy atoms 19
Fraction sp³ C 0.29
Formula C₁₄H₁₅NO₂S₂

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 40.5
  • −1 ≤ LogP ≤ 5 3.39
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 293.4
  • LogP ≤ 5 3.39
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 40.5
PAINS Alert

Matches PAINS filter: ene_rhod_A(235). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCN1C(=O)/C(=C\c2ccc(cc2)O)/SC1=S
InChI 
InChI=1S/C14H15NO2S2/c1-2-3-8-15-13(17)12(19-14(15)18)9-10-4-6-11(16)7-5-10/h4-7,9,16H,2-3,8H2,1H3/b12-9+
InChIKey 
WYSQOCWIYDTTJF-FMIVXFBMSA-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
PF00149

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_02076.

PDB 6

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)