UCSF

ZINC05133259

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
January 23rd, 2006 7 No

Popular Name: Hydantoin Hydantoin

Find On: PubMed — Wikipedia — Google

CAS Numbers: 461-72-3 , [461-72-3]

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.07 -3.25 -9.69 2 4 0 58 100.077 0 ↓
Hi High (pH 8-9.5) -0.88 -5.88 -40.32 1 4 -1 65 99.069 0 ↓

Vendor Notes

Note Type Comments Provided By
mp 220 - 222 MolMall (formerly Molecular Diversity Preservation International)
Mp [°C] 220 - 223 Acros Organics
MP 221 - 223 Enamine Building Blocks
Melting_Point 221-223? Alfa-Aesar
Melting_Point 221-223° Alfa-Aesar
MP 221...223 Enamine Building Blocks
MP 224 TCI
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
UniProt Database Links CRNA_PSEPU; HYDA_GEOSE; HYDA_RALPI; HYDA_RHIRD; HYDA_STRCO; HYDL_ARTAU; HYUA_PSESN; HYUB_PSESN; HYUC_PSESN; HYUE_PSESN; NEIL3_BOVIN; NEIL3_HUMAN; NEIL3_MOUSE; PHYDA_ECO24; PHYDA_ECO27; PHYDA_ECO45; PHYDA_ECO55; PHYDA_ECO57; PHYDA_ECO7I; PHYDA_ECO81; PHYDA ChEBI
PUBCHEM_PATENT_ID EP0116518A1; EP0132375A2; EP0281118A2; EP0281118B1; EP0284099A2; EP0285176B1; EP0287073A2; EP0287073B1; EP0295632A2; EP0295632B1; EP0302529A2; EP0307927A2; EP0307927B1; EP0310125B1; EP0313083A2; EP0313083B1; EP0317983B1; EP0320939A2; EP0320939B1; EP033093 IBM Patent Data
PUBCHEM_PATENT_ID EP0567967A1; EP0567967B1; US5677466 IBM Patent Data
PUBCHEM_PATENT_ID EP0680468A1; EP0680468B1; US5681838 IBM Patent Data
Patent Database Links EP0785192; EP0816342; EP0897133; EP1014185; EP1142860; EP1201664; EP1243261; EP1321468; EP1394148; EP1500386; EP1532990; EP1550725; EP1593677; EP1618925; EP1867730; EP1891951; EP1927604; US2001005509; US2003018065; US2003064429; US2003119814; US2003219879 ChEBI
S phrase S24/25: Avoid contact with skin and eyes. Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SGMR1-5-E Sigma Opioid Receptor (cluster #5 Of 6), Eukaryotic Eukaryotes 62 1.44 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 62 1.44 Binding ≤ 1μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 62 1.44 Binding ≤ 10μM

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.