Ligand profile

ZINC15857056

Virtual-screening candidate from ZINC.

Bound to: KP13_02076 — Nuclease sbcCD subunit D

Via homolog UniProt Q9X1X0 Formula C₂₁H₂₁NO₅S₂
Tanimoto 0.78
Mol. weight 431.54 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC15857056
UniProt (similar protein)
Q9X1X0
Tanimoto
0.783
Target protein
KP13_02076

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 431.54 Da
LogP (Crippen) 4.04
H-bond donors 1
H-bond acceptors 7
TPSA 66.02 Ų
Rotatable bonds 9
Aromatic rings 2 / 3
Heavy atoms 29
Fraction sp³ C 0.24
Formula C₂₁H₂₁NO₅S₂

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 66.0
  • −1 ≤ LogP ≤ 5 4.04
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 431.5
  • LogP ≤ 5 4.04
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 66.0
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 
COc1ccccc1OCCCOc1ccc(/C=C2/SC(=S)NC2=O)cc1OC
InChI 
InChI=1S/C21H21NO5S2/c1-24-15-6-3-4-7-16(15)26-10-5-11-27-17-9-8-14(12-18(17)25-2)13-19-20(23)22-21(28)29-19/h3-4,6-9,12-13H,5,10-11H2,1-2H3,(H,22,23,28)/b19-13+
InChIKey 
JXQZLVLDUDNPDJ-CPNJWEJPSA-N

Provenance

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

Method
LigQ nearest_k
Query
UL1
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)