Ligand profile

CHEMBL1887807

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01981 — Chaperone protein dnaK

Via homolog UniProt P11021 Formula C₄H₇N₃S₃
Mol. weight 193.32 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1887807
UniProt (similar protein)
P11021
Target protein
KP13_01981

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 193.32 Da
LogP (Crippen) 0.57
H-bond donors 2
H-bond acceptors 4
TPSA 50.41 Ų
Rotatable bonds 1
Aromatic rings 0 / 1
Heavy atoms 10
Fraction sp³ C 0.50
Formula C₄H₇N₃S₃

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 50.4
  • −1 ≤ LogP ≤ 5 0.57
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 193.3
  • LogP ≤ 5 0.57
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 50.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NC(=S)NN=C1CSSC1
InChI 
InChI=1S/C4H7N3S3/c5-4(8)7-6-3-1-9-10-2-3/h1-2H2,(H3,5,7,8)
InChIKey 
VXRHDGKBDCVXBW-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Source
ChEMBL
Activity
active
Binding sites
PF00012

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_01981.

PDB 20

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

Ligand PDB entry

ChEMBL 99

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)