Ligand profile

CHEMBL29908

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01290 — Aspartate carbamoyltransferase

Via homolog UniProt P27708 Formula C₆H₁₀N₂O₃S
pchembl 6.85 ~141.3 nM
Mol. weight 190.22 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL29908
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 190.22 Da
LogP (Crippen) -0.56
H-bond donors 4
H-bond acceptors 3
TPSA 78.43 Ų
Rotatable bonds 2
Aromatic rings 0 / 1
Heavy atoms 12
Fraction sp³ C 0.67
Formula C₆H₁₀N₂O₃S

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 78.4
  • −1 ≤ LogP ≤ 5 -0.56
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 190.2
  • LogP ≤ 5 -0.56
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 78.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C1N[C@@H](CS)C[C@@H](C(=O)O)N1
InChI 
InChI=1S/C6H10N2O3S/c9-5(10)4-1-3(2-12)7-6(11)8-4/h3-4,12H,1-2H2,(H,9,10)(H2,7,8,11)/t3-,4+/m1/s1
InChIKey 
QBTQEFMFFFMOJH-DMTCNVIQSA-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)