UCSF

ZINC36216109

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 24th, 2009 33 Yes

Popular Name: (2S)-2-amino-3-(4-hydroxyphenyl)-1-[(3S)-3-(4-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2- (2S)-2-amino-3-(4-hydroxyphenyl)…

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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) 2.59 7.94 -15.37 4 6 0 95 438.531 5 ↓
Mid Mid (pH 6-8) 2.59 8.19 -54.82 5 6 1 97 439.539 5 ↓
Mid Mid (pH 6-8) 2.59 8.23 -34.49 5 6 1 96 439.539 5 ↓

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 0.38 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 124 0.29 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 55 0.31 Binding ≤ 10μM
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 25 0.32 Functional ≤ 10μM
OPRM-1-E Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 2445 0.24 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 0.9 0.38 Binding ≤ 1μM
OPRK_CAVPO P41144 Kappa Opioid Receptor, Guinea Pig 124 0.29 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 54.7 0.31 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 0.9 0.38 Binding ≤ 10μM
OPRK_CAVPO P41144 Kappa Opioid Receptor, Guinea Pig 124 0.29 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 54.7 0.31 Binding ≤ 10μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 25 0.32 Functional ≤ 10μM
OPRD_MOUSE P32300 Delta Opioid Receptor, Mouse 19 0.33 Functional ≤ 10μM
OPRM_CAVPO P97266 Mu Opioid Receptor, Guinea Pig 2445 0.24 Functional ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 2400 0.24 Functional ≤ 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.