UCSF

ZINC56738616

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 8th, 2011 36 No

Popular Name: cyclopropylmethyl-methyl-bis(4-methylpiperazin-1-yl)BLAH cyclopropylmethyl-methyl-bis(4-m…

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Download: MOL2 SDF SMILES Flexibase

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) 0.03 14.47 -161.98 2 5 3 18 490.76 3 ↓
Hi High (pH 8-9.5) 0.03 9.75 -28.71 0 5 1 16 488.744 3 ↓

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 2040 0.22 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 1600 0.23 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 690 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 690 0.24 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 2040 0.22 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 1600 0.23 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 690 0.24 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.