Ligand profile

CHEMBL170214

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01290 — Aspartate carbamoyltransferase

Via homolog UniProt P27708 Formula C₆H₈N₂O₃S
pchembl 6.85 ~141.3 nM
Mol. weight 188.21 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL170214
UniProt (similar protein)
P27708
pchembl
6.850 (~141.3 nM)
Target protein
KP13_01290

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 188.21 Da
LogP (Crippen) -0.08
H-bond donors 3
H-bond acceptors 3
TPSA 78.76 Ų
Rotatable bonds 2
Aromatic rings 0 / 1
Heavy atoms 12
Fraction sp³ C 0.50
Formula C₆H₈N₂O₃S

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 78.8
  • −1 ≤ LogP ≤ 5 -0.08
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 188.2
  • LogP ≤ 5 -0.08
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 78.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C1N=C(CS)CC(C(=O)O)N1
InChI 
InChI=1S/C6H8N2O3S/c9-5(10)4-1-3(2-12)7-6(11)8-4/h4,12H,1-2H2,(H,8,11)(H,9,10)
InChIKey 
IVPIBCCTMWSTHB-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
Curation
pdb_similarity_tanimoto
Binding sites
PF01979

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_01290.

PDB 18

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

Ligand PDB entry

ChEMBL 1

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)