UCSF

ZINC56738485

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
January 8th, 2011 35 Yes

Popular Name: 1-[cyclopropylmethyl(dihydroxy)BLAHyl]guanidine 1-[cyclopropylmethyl(dihydroxy)B…

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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) 2.71 6.48 -89.46 9 8 2 134 473.577 4 ↓
Hi High (pH 8-9.5) 2.71 4.96 -39.31 8 8 1 132 472.569 4 ↓
Hi High (pH 8-9.5) 2.58 5.95 -53.19 8 8 1 134 472.569 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 20 0.31 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 12 0.32 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 82 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_MOUSE P32300 Delta Opioid Receptor, Mouse 20.3 0.31 Binding ≤ 1μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 1.13 0.36 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 81.8 0.28 Binding ≤ 1μM
OPRD_MOUSE P32300 Delta Opioid Receptor, Mouse 20.3 0.31 Binding ≤ 10μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 1.13 0.36 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 81.8 0.28 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.