UCSF

ZINC56738449

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
January 8th, 2011 35 No

Popular Name: N,N-dibenzyl-dimethyl-BLAHdiamine N,N-dibenzyl-dimethyl-BLAHdiamine

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Annotations

Vendors

    None

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) 5.91 15.14 -43.52 2 3 1 29 462.661 5 ↓
Mid Mid (pH 6-8) 5.91 13.39 -6.93 1 3 0 28 461.653 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 120 0.28 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 640 0.25 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 8 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 120 0.28 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 640 0.25 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 8 0.32 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 120 0.28 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 640 0.25 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 4300 0.21 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.