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Compile Data Set for Download or QSAR

Found 707 hits Enz. Inhib. hit(s) with Target = 'LARGE'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Large envelope protein


(Hepatitis B virus)
BDBM246811
PNG
(US10053461, 2 | US10093673, Compound 1.2 | cis-10-...)
Show SMILES COCCCOc1cc2[C@@H]3CCC(C)(C)[C@@H]3n3cc(C(O)=O)c(=O)cc3-c2cc1OC
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n/an/a 1n/an/an/an/an/a25



Hoffmann-La Roche Inc.

US Patent




Citation and Details
More data for this
Ligand-Target Pair
Large envelope protein


(Hepatitis B virus)
BDBM246818
PNG
(Cis-11-isobutoxy-10-methoxy-3,3-dimethyl-7-oxo-1,2...)
Show SMILES COc1cc-2c(cc1OCC(C)C)[C@H]1CCC(C)(C)[C@H]1n1cc(C(O)=O)c(=O)cc-21
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n/an/a 1n/an/an/an/an/a25



Hoffmann-La Roche Inc.

US Patent




Citation and Details
More data for this
Ligand-Target Pair
Large envelope protein


(Hepatitis B virus)
BDBM246819
PNG
(Cis-11-(cyclopropylmethoxy)-10-methoxy-3,3-dimethy...)
Show SMILES COc1cc-2c(cc1OCC1CC1)[C@H]1CCC(C)(C)[C@H]1n1cc(C(O)=O)c(=O)cc-21
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n/an/a 1n/an/an/an/an/a25



Hoffmann-La Roche Inc.

US Patent




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More data for this
Ligand-Target Pair
Large envelope protein


(Hepatitis B virus)
BDBM246831
PNG
(Cis-11-((6-hydroxyhexyl)oxy)-10-methoxy-3,3-dimeth...)
Show SMILES COc1cc-2c(cc1OCCCCCCO)[C@H]1CCC(C)(C)[C@H]1n1cc(C(O)=O)c(=O)cc-21
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n/an/a 1n/an/an/an/an/a25



Hoffmann-La Roche Inc.

US Patent




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More data for this
Ligand-Target Pair
Large envelope protein


(Hepatitis B virus)
BDBM246850
PNG
(Cis-10-methoxy-3,3-dimethyl-7-oxo-11-(pyrrolidin-1...)
Show SMILES COc1cc-2c(cc1N1CCCC1)[C@H]1CCC(C)(C)[C@H]1n1cc(C(O)=O)c(=O)cc-21
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n/an/a<1.60n/an/an/an/an/a25



Hoffmann-La Roche Inc.

US Patent




Citation and Details
More data for this
Ligand-Target Pair
Large envelope protein


(Hepatitis B virus)
BDBM289746
PNG
(US10093671, Example 15)
Show SMILES COc1cc-2c(CC(c3cccs3)n3cc(C(O)=O)c(=O)cc-23)cc1OCC1CC1
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n/an/a 2n/an/an/an/an/a25



Bristol-Myers Squibb Company





J Med Chem 45: 5224-32 (2002)

More data for this
Ligand-Target Pair
Large envelope protein


(Hepatitis B virus)
BDBM246832
PNG
(Cis-11-((6-((tert-butoxycarbonyl)amino)hexyl)oxy)-...)
Show SMILES COc1cc-2c(cc1OCCCCCCNC(=O)OC(C)(C)C)[C@H]1CCC(C)(C)[C@H]1n1cc(C(O)=O)c(=O)cc-21
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n/an/a 2n/an/an/an/an/a25



Hoffmann-La Roche Inc.

US Patent




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More data for this
Ligand-Target Pair
Large envelope protein


(Hepatitis B virus)
BDBM246835
PNG
(Cis-10-methoxy-3,3-dimethyl-11-((6-(methylsulfonam...)
Show SMILES COc1cc-2c(cc1OCCCCCCNS(C)(=O)=O)[C@H]1CCC(C)(C)[C@H]1n1cc(C(O)=O)c(=O)cc-21
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n/an/a 2n/an/an/an/an/a25



Hoffmann-La Roche Inc.

US Patent




Citation and Details
More data for this
Ligand-Target Pair
Large envelope protein


(Hepatitis B virus)
BDBM289745
PNG
(US10093671, Example 14)
Show SMILES COc1cc-2c(CC(c3cccs3)n3cc(C(O)=O)c(=O)cc-23)cc1OCC(C)C
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n/an/a 2n/an/an/an/an/a25



Bristol-Myers Squibb Company





J Med Chem 45: 5224-32 (2002)

More data for this
Ligand-Target Pair
Large envelope protein


(Hepatitis B virus)
BDBM246829
PNG
(Cis-10-methoxy-3,3-dimethyl-11-(3-(methylthio)prop...)
Show SMILES COc1cc-2c(cc1OCCCSC)[C@H]1CCC(C)(C)[C@H]1n1cc(C(O)=O)c(=O)cc-21
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n/an/a 2n/an/an/an/an/a25



Hoffmann-La Roche Inc.

US Patent




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More data for this
Ligand-Target Pair
Large envelope protein


(Hepatitis B virus)
BDBM246812
PNG
(Cis-11-(benzyloxy)-10-methoxy-3,3-dimethyl-7-oxo-1...)
Show SMILES COc1cc-2c(cc1OCc1ccccc1)[C@H]1CCC(C)(C)[C@H]1n1cc(C(O)=O)c(=O)cc-21
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n/an/a 3n/an/an/an/an/a25



Hoffmann-La Roche Inc.

US Patent




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More data for this
Ligand-Target Pair
Large envelope protein


(Hepatitis B virus)
BDBM246812
PNG
(Cis-11-(benzyloxy)-10-methoxy-3,3-dimethyl-7-oxo-1...)
Show SMILES COc1cc-2c(cc1OCc1ccccc1)[C@H]1CCC(C)(C)[C@H]1n1cc(C(O)=O)c(=O)cc-21
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n/an/a 3n/an/an/an/an/a25



Hoffmann-La Roche Inc.

US Patent




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More data for this
Ligand-Target Pair
Large envelope protein


(Hepatitis B virus)
BDBM246817
PNG
(Cis-10-methoxy-3,3-dimethyl-7-oxo-11-(2,2,2-triflu...)
Show SMILES COc1cc-2c(cc1OCC(F)(F)F)[C@H]1CCC(C)(C)[C@H]1n1cc(C(O)=O)c(=O)cc-21
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n/an/a 3n/an/an/an/an/a25



Hoffmann-La Roche Inc.

US Patent




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More data for this
Ligand-Target Pair
Large envelope protein


(Hepatitis B virus)
BDBM246823
PNG
(Cis-11-(3-hydroxy-2,2-dimethylpropoxy)-10-methoxy-...)
Show SMILES COc1cc-2c(cc1OCC(C)(C)CO)[C@H]1CCC(C)(C)[C@H]1n1cc(C(O)=O)c(=O)cc-21
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n/an/a 3n/an/an/an/an/a25



Hoffmann-La Roche Inc.

US Patent




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More data for this
Ligand-Target Pair
Large envelope protein


(Hepatitis B virus)
BDBM246837
PNG
(US10053461, 28 | cis-13-chloro-12-(3-methoxypropox...)
Show SMILES COCCCOc1cc2[C@H]3CCCCC[C@@H]3n3cc(C(O)=O)c(=O)cc3-c2cc1Cl
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n/an/a 3n/an/an/an/an/a25



Hoffmann-La Roche Inc.

US Patent




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More data for this
Ligand-Target Pair
Large envelope protein


(Hepatitis B virus)
BDBM289734
PNG
(US10093671, Example 3)
Show SMILES COCCCOc1cc2CC(c3cccs3)n3cc(C(O)=O)c(=O)cc3-c2cc1OC
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n/an/a 3n/an/an/an/an/a25



Bristol-Myers Squibb Company





J Med Chem 45: 5224-32 (2002)

More data for this
Ligand-Target Pair
Large envelope protein


(Hepatitis B virus)
BDBM289756
PNG
(US10093671, Example 25)
Show SMILES COc1cc-2c(CC(c3cccs3)n3cc(C(O)=O)c(=O)cc-23)cc1OCCCCCCO
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n/an/a 3n/an/an/an/an/a25



Bristol-Myers Squibb Company





J Med Chem 45: 5224-32 (2002)

More data for this
Ligand-Target Pair
Large envelope protein


(Hepatitis B virus)
BDBM289758
PNG
(US10093671, Example 27)
Show SMILES COc1cc-2c(CC(c3cccs3)n3cc(C(O)=O)c(=O)cc-23)cc1OCC(F)(F)F
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n/an/a 3n/an/an/an/an/a25



Bristol-Myers Squibb Company





J Med Chem 45: 5224-32 (2002)

More data for this
Ligand-Target Pair
Large envelope protein


(Hepatitis B virus)
BDBM289767
PNG
(US10093671, Example 36)
Show SMILES COc1cc-2c(CC(c3cccs3)n3cc(C(O)=O)c(=O)cc-23)cc1N1CCCC1
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n/an/a 3n/an/an/an/an/a25



Bristol-Myers Squibb Company





J Med Chem 45: 5224-32 (2002)

More data for this
Ligand-Target Pair
Calcium-activated potassium channel alpha/beta 1


(Homo sapiens (Human))
BDBM50412627
PNG
(CHEMBL445346)
Show SMILES COc1ccc(Cl)cc1C(=O)Nc1cc(Cl)ccc1O
Show InChI InChI=1S/C14H11Cl2NO3/c1-20-13-5-3-8(15)6-10(13)14(19)17-11-7-9(16)2-4-12(11)18/h2-7,18H,1H3,(H,17,19)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
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Article
PubMed
n/an/a 3.24n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Activation of BK channel-mediated vasorelaxation activity assessed as reduction in KCl-induced contractile tone


Bioorg Med Chem 17: 319-25 (2008)

More data for this
Ligand-Target Pair
Large envelope protein


(Hepatitis B virus)
BDBM289762
PNG
(US10093671, Example 31)
Show SMILES COc1cc-2c(CC(c3cccs3)n3cc(C(O)=O)c(=O)cc-23)cc1OCCCSC
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n/an/a 4n/an/an/an/an/a25



Bristol-Myers Squibb Company





J Med Chem 45: 5224-32 (2002)

More data for this
Ligand-Target Pair
Large envelope protein


(Hepatitis B virus)
BDBM246821
PNG
(Cis-11-(3-cyanopropoxy)-10-methoxy-3,3-dimethyl-7-...)
Show SMILES COc1cc-2c(cc1OCCCC#N)[C@H]1CCC(C)(C)[C@H]1n1cc(C(O)=O)c(=O)cc-21
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n/an/a 4n/an/an/an/an/a25



Hoffmann-La Roche Inc.

US Patent




Citation and Details
More data for this
Ligand-Target Pair
Large envelope protein


(Hepatitis B virus)
BDBM246820
PNG
(Cis-10-methoxy-11-(2-methoxyethoxy)-3,3-dimethyl-7...)
Show SMILES COCCOc1cc2[C@H]3CCC(C)(C)[C@H]3n3cc(C(O)=O)c(=O)cc3-c2cc1OC
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n/an/a 4n/an/an/an/an/a25



Hoffmann-La Roche Inc.

US Patent




Citation and Details
More data for this
Ligand-Target Pair
Large envelope protein


(Hepatitis B virus)
BDBM289757
PNG
(US10093671, Example 26)
Show SMILES COc1cc-2c(CC(c3cccs3)n3cc(C(O)=O)c(=O)cc-23)cc1OCC(C)(C)CO
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n/an/a 4n/an/an/an/an/a25



Bristol-Myers Squibb Company





J Med Chem 45: 5224-32 (2002)

More data for this
Ligand-Target Pair
Large envelope protein


(Hepatitis B virus)
BDBM246816
PNG
(Cis-10,11-dimethoxy-3,3-dimethyl-7-oxo-1,2,3,3a,7,...)
Show SMILES COc1cc2[C@H]3CCC(C)(C)[C@H]3n3cc(C(O)=O)c(=O)cc3-c2cc1OC
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n/an/a 5n/an/an/an/an/a25



Hoffmann-La Roche Inc.

US Patent




Citation and Details
More data for this
Ligand-Target Pair
Large envelope protein


(Hepatitis B virus)
BDBM289743
PNG
(US10093671, Example 12)
Show SMILES COc1cc-2c(CC(c3cccs3)n3cc(C(O)=O)c(=O)cc-23)cc1OCc1ccccc1
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n/an/a 5n/an/an/an/an/a25



Bristol-Myers Squibb Company





J Med Chem 45: 5224-32 (2002)

More data for this
Ligand-Target Pair
Large envelope protein


(Hepatitis B virus)
BDBM289750
PNG
(US10093671, Example 19)
Show SMILES COc1cc-2c(CC(c3cccs3)n3cc(C(O)=O)c(=O)cc-23)cc1OCCC[N+]#[C-]
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n/an/a 5n/an/an/an/an/a25



Bristol-Myers Squibb Company





J Med Chem 45: 5224-32 (2002)

More data for this
Ligand-Target Pair
Large envelope protein


(Hepatitis B virus)
BDBM246822
PNG
(Cis-11-(3-hydroxypropoxy)-10-methoxy-3,3-dimethyl-...)
Show SMILES COc1cc-2c(cc1OCCCO)[C@H]1CCC(C)(C)[C@H]1n1cc(C(O)=O)c(=O)cc-21
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n/an/a 5n/an/an/an/an/a25



Hoffmann-La Roche Inc.

US Patent




Citation and Details
More data for this
Ligand-Target Pair
Large envelope protein


(Hepatitis B virus)
BDBM289744
PNG
(US10093671, Example 13)
Show SMILES COc1cc2CC(c3cccs3)n3cc(C(O)=O)c(=O)cc3-c2cc1OC
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n/an/a 6n/an/an/an/an/a25



Bristol-Myers Squibb Company





J Med Chem 45: 5224-32 (2002)

More data for this
Ligand-Target Pair
Large envelope protein


(Hepatitis B virus)
BDBM246824
PNG
(Cis-10-methoxy-3,3-dimethyl-11-(3-morpholinopropox...)
Show SMILES COc1cc-2c(cc1OCCCN1CCOCC1)[C@H]1CCC(C)(C)[C@H]1n1cc(C(O)=O)c(=O)cc-21
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n/an/a 6n/an/an/an/an/a25



Hoffmann-La Roche Inc.

US Patent




Citation and Details
More data for this
Ligand-Target Pair
Large envelope protein


(Hepatitis B virus)
BDBM289752
PNG
(US10093671, Example 21)
Show SMILES COc1cc-2c(CC(c3cccs3)n3cc(C(O)=O)c(=O)cc-23)cc1OCCCCCCNC(=O)OC(C)(C)C
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n/an/a 6n/an/an/an/an/a25



Bristol-Myers Squibb Company





J Med Chem 45: 5224-32 (2002)

More data for this
Ligand-Target Pair
Large envelope protein


(Hepatitis B virus)
BDBM246834
PNG
(Cis-11-((6-acetamidohexyl)oxy)-10-methoxy-3,3-dime...)
Show SMILES COc1cc-2c(cc1OCCCCCCNC(C)=O)[C@H]1CCC(C)(C)[C@H]1n1cc(C(O)=O)c(=O)cc-21
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n/an/a 6n/an/an/an/an/a25



Hoffmann-La Roche Inc.

US Patent




Citation and Details
More data for this
Ligand-Target Pair
Large envelope protein


(Hepatitis B virus)
BDBM289738
PNG
(US10093671, Example 7)
Show SMILES COCCCOc1cc2CC(c3cc(C)cs3)n3cc(C(O)=O)c(=O)cc3-c2cc1OC
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Article
n/an/a 9n/an/an/an/an/a25



Bristol-Myers Squibb Company





J Med Chem 45: 5224-32 (2002)

More data for this
Ligand-Target Pair
Large envelope protein


(Hepatitis B virus)
BDBM289747
PNG
(US10093671, Example 16)
Show SMILES COc1cc-2c(CC(c3cccs3)n3cc(C(O)=O)c(=O)cc-23)cc1OCCCn1cccn1
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n/an/a 9n/an/an/an/an/a25



Bristol-Myers Squibb Company





J Med Chem 45: 5224-32 (2002)

More data for this
Ligand-Target Pair
Large envelope protein


(Hepatitis B virus)
BDBM289755
PNG
(US10093671, Example 24)
Show SMILES COc1cc-2c(CC(c3cccs3)n3cc(C(O)=O)c(=O)cc-23)cc1OCCCCCCNS(C)(=O)=O
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n/an/a 10n/an/an/an/an/a25



Bristol-Myers Squibb Company





J Med Chem 45: 5224-32 (2002)

More data for this
Ligand-Target Pair
Large envelope protein


(Hepatitis B virus)
BDBM289741
PNG
(US10093671, Example 10)
Show SMILES COCCCOc1cc2CC(c3ccccc3C)n3cc(C(O)=O)c(=O)cc3-c2cc1OC
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n/an/a 10n/an/an/an/an/a25



Bristol-Myers Squibb Company





J Med Chem 45: 5224-32 (2002)

More data for this
Ligand-Target Pair
Large envelope protein


(Hepatitis B virus)
BDBM246827
PNG
(Cis-11-(4-ethoxy-4-oxobutoxy)-10-methoxy-3,3-dimet...)
Show SMILES CCOC(=O)CCCOc1cc2[C@H]3CCC(C)(C)[C@H]3n3cc(C(O)=O)c(=O)cc3-c2cc1OC
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n/an/a 10n/an/an/an/an/a25



Hoffmann-La Roche Inc.

US Patent




Citation and Details
More data for this
Ligand-Target Pair
Large envelope protein


(Hepatitis B virus)
BDBM289759
PNG
(US10093671, Example 28)
Show SMILES COc1cc-2c(CC(c3cccs3)n3cc(C(O)=O)c(=O)cc-23)cc1OCCCN1CCOCC1
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n/an/a 10n/an/an/an/an/a25



Bristol-Myers Squibb Company





J Med Chem 45: 5224-32 (2002)

More data for this
Ligand-Target Pair
Large envelope protein


(Hepatitis B virus)
BDBM289733
PNG
(US10093671, Example 2)
Show SMILES COCCCOc1cc2CC(c3ccsc3)n3cc(C(O)=O)c(=O)cc3-c2cc1OC
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n/an/a 10n/an/an/an/an/a25



Bristol-Myers Squibb Company





J Med Chem 45: 5224-32 (2002)

More data for this
Ligand-Target Pair
Large envelope protein


(Hepatitis B virus)
BDBM246810
PNG
(US10053461, 1 | US10093673, Compound rac-2 | trans...)
Show SMILES COCCCOc1cc2[C@@H]3CCC(C)(C)[C@H]3n3cc(C(O)=O)c(=O)cc3-c2cc1OC
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n/an/a 10n/an/an/an/an/a25



Hoffmann-La Roche Inc.

US Patent




Citation and Details
More data for this
Ligand-Target Pair
Large envelope protein


(Hepatitis B virus)
BDBM246830
PNG
(Cis-10-methoxy-3,3-dimethyl-11-(3-(methylsulfonyl)...)
Show SMILES COc1cc-2c(cc1OCCCS(C)(=O)=O)[C@H]1CCC(C)(C)[C@H]1n1cc(C(O)=O)c(=O)cc-21
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n/an/a 17n/an/an/an/an/a25



Hoffmann-La Roche Inc.

US Patent




Citation and Details
More data for this
Ligand-Target Pair
Large envelope protein


(Hepatitis B virus)
BDBM289748
PNG
(US10093671, Example 17)
Show SMILES COc1cc-2c(CC(c3cccs3)n3cc(C(O)=O)c(=O)cc-23)cc1OCCCO
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Article
n/an/a 18n/an/an/an/an/a25



Bristol-Myers Squibb Company





J Med Chem 45: 5224-32 (2002)

More data for this
Ligand-Target Pair
Large envelope protein


(Hepatitis B virus)
BDBM289754
PNG
(US10093671, Example 23)
Show SMILES COc1cc-2c(CC(c3cccs3)n3cc(C(O)=O)c(=O)cc-23)cc1OCCCCCCNC(C)=O
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n/an/a 18n/an/an/an/an/a25



Bristol-Myers Squibb Company





J Med Chem 45: 5224-32 (2002)

More data for this
Ligand-Target Pair
Large envelope protein


(Hepatitis B virus)
BDBM246849
PNG
(Cis-10-methoxy-3,3-dimethyl-7-oxo-11-propyl-1,2,3,...)
Show SMILES CCCc1cc2[C@H]3CCC(C)(C)[C@H]3n3cc(C(O)=O)c(=O)cc3-c2cc1OC
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n/an/a 19n/an/an/an/an/a25



Hoffmann-La Roche Inc.

US Patent




Citation and Details
More data for this
Ligand-Target Pair
Large envelope protein


(Hepatitis B virus)
BDBM246848
PNG
(Cis-10-methoxy-3,3,11-trimethyl-7-oxo-1,2,3,3a,7,1...)
Show SMILES CCc1cc2[C@H]3CCC(C)(C)[C@H]3n3cc(C(O)=O)c(=O)cc3-c2cc1OC
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n/an/a 20n/an/an/an/an/a25



Hoffmann-La Roche Inc.

US Patent




Citation and Details
More data for this
Ligand-Target Pair
Large envelope protein


(Hepatitis B virus)
BDBM246836
PNG
(US10053461, 27 | trans-13-chloro-12-(3-methoxyprop...)
Show SMILES COCCCOc1cc2[C@@H]3CCCCC[C@H]3n3cc(C(O)=O)c(=O)cc3-c2cc1Cl
GoogleScholar
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PC cid
PC sid
UniChem
n/an/a 20n/an/an/an/an/a25



Hoffmann-La Roche Inc.

US Patent




Citation and Details
More data for this
Ligand-Target Pair
Large envelope protein


(Hepatitis B virus)
BDBM246833
PNG
(Cis-11-((6-aminohexyl)oxy)-10-methoxy-3,3-dimethyl...)
Show SMILES COc1cc-2c(cc1OCCCCCCN)[C@H]1CCC(C)(C)[C@H]1n1cc(C(O)=O)c(=O)cc-21
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
n/an/a 20n/an/an/an/an/a25



Hoffmann-La Roche Inc.

US Patent




Citation and Details
More data for this
Ligand-Target Pair
Large envelope protein


(Hepatitis B virus)
BDBM289753
PNG
(US10093671, Example 22)
Show SMILES COc1cc-2c(CC(c3cccs3)n3cc(C(O)=O)c(=O)cc-23)cc1OCCCCCCN
GoogleScholar
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UniChem
Article
n/an/a 21n/an/an/an/an/a25



Bristol-Myers Squibb Company





J Med Chem 45: 5224-32 (2002)

More data for this
Ligand-Target Pair
Large envelope protein


(Hepatitis B virus)
BDBM289766
PNG
(US10093671, Example 35)
Show SMILES CCCc1cc2CC(c3cccs3)n3cc(C(O)=O)c(=O)cc3-c2cc1OC
GoogleScholar
AffyNet 
UniChem
Article
n/an/a 22n/an/an/an/an/a25



Bristol-Myers Squibb Company





J Med Chem 45: 5224-32 (2002)

More data for this
Ligand-Target Pair
Large envelope protein


(Hepatitis B virus)
BDBM289765
PNG
(US10093671, Example 34)
Show SMILES CCc1cc2CC(c3cccs3)n3cc(C(O)=O)c(=O)cc3-c2cc1OC
GoogleScholar
AffyNet 
UniChem
Article
n/an/a 24n/an/an/an/an/a25



Bristol-Myers Squibb Company





J Med Chem 45: 5224-32 (2002)

More data for this
Ligand-Target Pair
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