Ligand profile

ZINC4690374

Virtual-screening candidate from ZINC.

Bound to: KP13_02076 — Nuclease sbcCD subunit D

Via homolog UniProt Q9X1X0 Formula C₁₄H₁₄BrNOS₂
Tanimoto 0.77
Mol. weight 356.31 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4690374
UniProt (similar protein)
Q9X1X0
Tanimoto
0.767
Target protein
KP13_02076

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 356.31 Da
LogP (Crippen) 4.45
H-bond donors 0
H-bond acceptors 3
TPSA 20.31 Ų
Rotatable bonds 4
Aromatic rings 1 / 2
Heavy atoms 19
Fraction sp³ C 0.29
Formula C₁₄H₁₄BrNOS₂

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 20.3
  • −1 ≤ LogP ≤ 5 4.45
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 356.3
  • LogP ≤ 5 4.45
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 20.3
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(Br)cc2)SC1=S
InChI 
InChI=1S/C14H14BrNOS2/c1-2-3-8-16-13(17)12(19-14(16)18)9-10-4-6-11(15)7-5-10/h4-7,9H,2-3,8H2,1H3/b12-9-
InChIKey 
WNKAPFCPWAWSJB-XFXZXTDPSA-N

Provenance

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

Method
LigQ nearest_k
Query
BU7
Homolog
Q9X1X0

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 7

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)