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BDBM50246743 (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-(3-carboxybenzyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid::CHEMBL506556

SMILES: CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OCc6cccc(c6)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O

InChI Key: InChIKey=PGQYDENFZPYITQ-RDDJMYFXSA-N

Data: 5 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 50246743   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))		BDBM50246743
PNG
((4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-(3-carboxy...)
Show SMILES CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OCc6cccc(c6)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O |r,c:10|
Show InChI InChI=1S/C38H54O5/c1-33(2)17-19-38(32(41)42)20-18-36(6)26(27(38)22-33)11-12-29-35(5)15-14-30(34(3,4)28(35)13-16-37(29,36)7)43-23-24-9-8-10-25(21-24)31(39)40/h8-11,21,27-30H,12-20,22-23H2,1-7H3,(H,39,40)(H,41,42)/t27-,28-,29+,30-,35-,36+,37+,38-/m0/s1
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n/an/a 620n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin) by pNPP assay

Bioorg Med Chem 16: 8697-705 (2008)


Article DOI: 10.1016/j.bmc.2008.07.080
BindingDB Entry DOI: 10.7270/Q2HX1CH7
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 2


(Homo sapiens (Human))		BDBM50246743
PNG
((4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-(3-carboxy...)
Show SMILES CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OCc6cccc(c6)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O |r,c:10|
Show InChI InChI=1S/C38H54O5/c1-33(2)17-19-38(32(41)42)20-18-36(6)26(27(38)22-33)11-12-29-35(5)15-14-30(34(3,4)28(35)13-16-37(29,36)7)43-23-24-9-8-10-25(21-24)31(39)40/h8-11,21,27-30H,12-20,22-23H2,1-7H3,(H,39,40)(H,41,42)/t27-,28-,29+,30-,35-,36+,37+,38-/m0/s1
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n/an/a 490n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of TCPTP (unknown origin) by pNPP assay

Bioorg Med Chem 16: 8697-705 (2008)


Article DOI: 10.1016/j.bmc.2008.07.080
BindingDB Entry DOI: 10.7270/Q2HX1CH7
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50246743
PNG
((4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-(3-carboxy...)
Show SMILES CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OCc6cccc(c6)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O |r,c:10|
Show InChI InChI=1S/C38H54O5/c1-33(2)17-19-38(32(41)42)20-18-36(6)26(27(38)22-33)11-12-29-35(5)15-14-30(34(3,4)28(35)13-16-37(29,36)7)43-23-24-9-8-10-25(21-24)31(39)40/h8-11,21,27-30H,12-20,22-23H2,1-7H3,(H,39,40)(H,41,42)/t27-,28-,29+,30-,35-,36+,37+,38-/m0/s1
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n/an/a 1.14E+3n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of HIV1 His6-tagged integrase-human GST tagged LEDGF/p75 (373-442 residues) interaction after 30 mins by AlphaScreen assay

J Med Chem 55: 10108-17 (2012)


Article DOI: 10.1021/jm301226a
BindingDB Entry DOI: 10.7270/Q2028VFH
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))		BDBM50246743
PNG
((4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-(3-carboxy...)
Show SMILES CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OCc6cccc(c6)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O |r,c:10|
Show InChI InChI=1S/C38H54O5/c1-33(2)17-19-38(32(41)42)20-18-36(6)26(27(38)22-33)11-12-29-35(5)15-14-30(34(3,4)28(35)13-16-37(29,36)7)43-23-24-9-8-10-25(21-24)31(39)40/h8-11,21,27-30H,12-20,22-23H2,1-7H3,(H,39,40)(H,41,42)/t27-,28-,29+,30-,35-,36+,37+,38-/m0/s1
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n/an/a 620n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of PTP1B (unknown origin)

Citation and Details

Article DOI: 10.1007/s00044-010-9529-5
BindingDB Entry DOI: 10.7270/Q2F76GFZ
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))		BDBM50246743
PNG
((4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-(3-carboxy...)
Show SMILES CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OCc6cccc(c6)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O |r,c:10|
Show InChI InChI=1S/C38H54O5/c1-33(2)17-19-38(32(41)42)20-18-36(6)26(27(38)22-33)11-12-29-35(5)15-14-30(34(3,4)28(35)13-16-37(29,36)7)43-23-24-9-8-10-25(21-24)31(39)40/h8-11,21,27-30H,12-20,22-23H2,1-7H3,(H,39,40)(H,41,42)/t27-,28-,29+,30-,35-,36+,37+,38-/m0/s1
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Article
n/an/a 620n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of PTP1B (unknown origin)

Citation and Details

Article DOI: 10.1007/s00044-010-9529-5
BindingDB Entry DOI: 10.7270/Q2F76GFZ
More data for this
Ligand-Target Pair