UCSF

ZINC01606736

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 18 No

Popular Name: Dicyclopentamethylenethiuram disulfide Dicyclopentamethylenethiuram dis…

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CAS Number: 94-37-1

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) 4.03 10.7 -14.87 0 2 0 6 320.574 5 ↓

Vendor Notes

Note Type Comments Provided By
Purity 98.3% Fluorochem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MGLL-6-E Monoglyceride Lipase (cluster #6 Of 7), Eukaryotic Eukaryotes 316 0.51 Binding ≤ 10μM
Z50607-5-O Human Immunodeficiency Virus 1 (cluster #5 Of 10), Other Other 30 0.59 Functional ≤ 10μM
Z80224-3-O MCF7 (Breast Carcinoma Cells) (cluster #3 Of 14), Other Other 30 0.59 Functional ≤ 10μM
Z80712-3-O T47D (Breast Carcinoma Cells) (cluster #3 Of 7), Other Other 270 0.51 Functional ≤ 10μM
Z81252-5-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #5 Of 11), Other Other 590 0.48 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MGLL_HUMAN Q99685 Monoglyceride Lipase, Human 316.227766 0.51 Binding ≤ 1μM
MGLL_HUMAN Q99685 Monoglyceride Lipase, Human 316.227766 0.51 Binding ≤ 10μM
Z50607 Z50607 Human Immunodeficiency Virus 1 29.5 0.59 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 30 0.59 Functional ≤ 10μM
Z81252 Z81252 MDA-MB-231 (Breast Adenocarcinoma Cells) 590 0.48 Functional ≤ 10μM
Z80712 Z80712 T47D (Breast Carcinoma Cells) 270 0.51 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Acyl chain remodeling of DAG and TAG
Arachidonate production from DAG
Hormone-sensitive lipase (HSL)-mediated triacylglycerol hydrolysis

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