Ligand profile

CHEMBL1201780

Bioactivity hit from ChEMBL on a similar protein.

Bound to: HT085_RS00270 — glutamine-hydrolyzing carbamoyl-phosphate synthase small subunit

Via homolog UniProt P31327 Formula C₆H₁₀N₂O₅
Mol. weight 190.16 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1201780
UniProt (similar protein)
P31327
Target protein
HT085_RS00270

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 190.16 Da
LogP (Crippen) -1.03
H-bond donors 4
H-bond acceptors 3
TPSA 129.72 Ų
Rotatable bonds 5
Aromatic rings 0 / 0
Heavy atoms 13
Fraction sp³ C 0.50
Formula C₆H₁₀N₂O₅

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 129.7
  • −1 ≤ LogP ≤ 5 -1.03
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 190.2
  • LogP ≤ 5 -1.03
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 129.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI 
InChI=1S/C6H10N2O5/c7-6(13)8-3(5(11)12)1-2-4(9)10/h3H,1-2H2,(H,9,10)(H,11,12)(H3,7,8,13)/t3-/m0/s1
InChIKey 
LCQLHJZYVOQKHU-VKHMYHEASA-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
Mechanism
Carbamoyl-phosphate synthase [ammonia], mitochondrial positive allosteric modulator
Curation
pdb_similarity_tanimoto
Binding sites
PF00117' 'PF00988' 'PF02142

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to HT085_RS00270.

PDB 14

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

Ligand PDB entry

ChEMBL 6

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)