UCSF

ZINC66074563

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2011 39 Yes

Popular Name: tert-butyl tert-butyl

Find On: PubMed — Wikipedia — Google

Download: MOL2 SDF SMILES Flexibase

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) 5.07 11.96 -47.67 3 7 1 81 535.705 10 ↓
Hi High (pH 8-9.5) 5.07 9.72 -8.91 2 7 0 80 534.697 10 ↓
Mid Mid (pH 6-8) 5.07 12.65 -99.56 4 7 2 86 536.713 10 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 1 0.32 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 1.26 0.32 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 1.4 0.32 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 1.26 0.32 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 1.4 0.32 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (i) signalling events
G-protein activation
Opioid Signalling
Peptide ligand-binding receptors

Rings

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

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