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Compile Data Set for Download or QSAR

Found 1293 hits with Last Name = 'enyedy' and Initial = 'i'   
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
Trypsin


(Homo sapiens (Human))		BDBM50421510
PNG
(CHEMBL239127)
Show SMILES [#6]-[#6]-[#6@H](-[#6])-[#6@@H]-1-[#7]-[#6](=O)-[#6@@H]-2-[#6]-[#6]-[#6]-[#7]-2-[#6](=O)-[#6@@H]-2-[#6]-[#6]-[#6]-[#7]-2-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#8])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@@H]-2-[#6]-[#16]-[#16]-[#6]-[#6@H](-[#7]-[#6]-1=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#8])=O)-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-2)-[#6@@H](-[#6])-[#8])-[#6@@H](-[#6])-[#6]-[#6]
Show InChI InChI=1S/C67H104N18O18S2/c1-6-35(3)51-62(99)79-44-33-104-105-34-45(78-55(92)39(20-13-25-71-67(69)70)73-49(88)31-72-54(91)41(30-50(89)90)75-60(97)46-21-14-26-83(46)64(101)42(76-58(44)95)29-38-17-9-8-10-18-38)59(96)82-53(37(5)87)63(100)74-40(19-11-12-24-68)56(93)77-43(32-86)57(94)81-52(36(4)7-2)66(103)85-28-16-23-48(85)65(102)84-27-15-22-47(84)61(98)80-51/h8-10,17-18,35-37,39-48,51-53,86-87H,6-7,11-16,19-34,68H2,1-5H3,(H,72,91)(H,73,88)(H,74,100)(H,75,97)(H,76,95)(H,77,93)(H,78,92)(H,79,99)(H,80,98)(H,81,94)(H,82,96)(H,89,90)(H4,69,70,71)/t35-,36-,37+,39-,40-,41-,42-,43-,44-,45-,46+,47-,48-,51-,52-,53-/m0/s1
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 0.100n/an/an/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of Sunflower beta-trypsin

Bioorg Med Chem Lett 11: 2515-9 (2001)


BindingDB Entry DOI: 10.7270/Q2TH8M0Q
More data for this
Ligand-Target Pair
Protein kinase C delta type


(Mus musculus)		BDBM50057514
PNG
((10S,13S)-13-Hydroxymethyl-10-isopropyl-9-methyl-5...)
Show SMILES CCCCCCCCc1ccc2N(C)[C@@H](C(C)C)C(=O)N[C@H](CO)Cc3c[nH]c1c23
Show InChI InChI=1S/C25H39N3O2/c1-5-6-7-8-9-10-11-18-12-13-21-22-19(15-26-23(18)22)14-20(16-29)27-25(30)24(17(2)3)28(21)4/h12-13,15,17,20,24,26,29H,5-11,14,16H2,1-4H3,(H,27,30)/t20-,24-/m0/s1
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 0.100n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [3H]- PDBu from Protein kinase C delta C1b domain

J Med Chem 45: 853-60 (2002)


BindingDB Entry DOI: 10.7270/Q20C4V25
More data for this
Ligand-Target Pair
Protein kinase C delta type


(Mus musculus)		BDBM50099646
PNG
(5,6-dihydroxy-7-hydroxymethyl-3,11,11,14-tetrameth...)
Show SMILES C[C@@H]1C[C@@H]2[C@H]([C@@H]3C=C(CO)[C@@H](O)[C@]4(O)[C@@H](OC(=O)c5ccccc5)C(C)=CC14C3=O)C2(C)C |c:26,t:6|
Show InChI InChI=1S/C27H32O6/c1-14-12-26-15(2)10-19-20(25(19,3)4)18(22(26)30)11-17(13-28)21(29)27(26,32)23(14)33-24(31)16-8-6-5-7-9-16/h5-9,11-12,15,18-21,23,28-29,32H,10,13H2,1-4H3/t15-,18+,19-,20?,21-,23+,26?,27+/m1/s1
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 0.130n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [3H]PDBu from protein kinase C delta C1b domain (Wild type)

J Med Chem 44: 1690-701 (2001)


BindingDB Entry DOI: 10.7270/Q2RR1ZX3
More data for this
Ligand-Target Pair
Protein kinase C delta type


(Mus musculus)		BDBM50099646
PNG
(5,6-dihydroxy-7-hydroxymethyl-3,11,11,14-tetrameth...)
Show SMILES C[C@@H]1C[C@@H]2[C@H]([C@@H]3C=C(CO)[C@@H](O)[C@]4(O)[C@@H](OC(=O)c5ccccc5)C(C)=CC14C3=O)C2(C)C |c:26,t:6|
Show InChI InChI=1S/C27H32O6/c1-14-12-26-15(2)10-19-20(25(19,3)4)18(22(26)30)11-17(13-28)21(29)27(26,32)23(14)33-24(31)16-8-6-5-7-9-16/h5-9,11-12,15,18-21,23,28-29,32H,10,13H2,1-4H3/t15-,18+,19-,20?,21-,23+,26?,27+/m1/s1
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 0.150n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [3H]PDBu from protein kinase C delta C1b domain mutant (F13G)

J Med Chem 44: 1690-701 (2001)


BindingDB Entry DOI: 10.7270/Q2RR1ZX3
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))		BDBM50401333
PNG
(CHEMBL1230584)
Show SMILES COc1c(C)cnc(Cn2cc(C#CCC(C)(C)O)c3c(Cl)nc(N)nc23)c1C
Show InChI InChI=1S/C21H24ClN5O2/c1-12-9-24-15(13(2)17(12)29-5)11-27-10-14(7-6-8-21(3,4)28)16-18(22)25-20(23)26-19(16)27/h9-10,28H,8,11H2,1-5H3,(H2,23,25,26)
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 0.200n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Binding affinity at recombinant Hsp90alpha incubated for 16 hrs by fluorescence polarization competition assay

J Med Chem 55: 7786-95 (2012)


Article DOI: 10.1021/jm300810x
BindingDB Entry DOI: 10.7270/Q2V125Z3
More data for this
Ligand-Target Pair
Protein kinase C delta type


(Mus musculus)		BDBM50057512
PNG
((1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b-dihydroxy-3-...)
Show SMILES CCCC(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@@]3(O)CC(CO)=C[C@H]2[C@@H]2C(C)(C)[C@]12OC(=O)CCC |c:23,t:12|
Show InChI InChI=1S/C28H40O8/c1-7-9-20(30)35-24-16(4)27(34)18(22-25(5,6)28(22,24)36-21(31)10-8-2)12-17(14-29)13-26(33)19(27)11-15(3)23(26)32/h11-12,16,18-19,22,24,29,33-34H,7-10,13-14H2,1-6H3/t16-,18+,19-,22?,24-,26-,27-,28-/m1/s1
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 0.351n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [3H]PDBu from protein kinase C delta C1b domain (Wild type)

J Med Chem 44: 1690-701 (2001)


BindingDB Entry DOI: 10.7270/Q2RR1ZX3
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Protein kinase C delta type


(Mus musculus)		BDBM50099646
PNG
(5,6-dihydroxy-7-hydroxymethyl-3,11,11,14-tetrameth...)
Show SMILES C[C@@H]1C[C@@H]2[C@H]([C@@H]3C=C(CO)[C@@H](O)[C@]4(O)[C@@H](OC(=O)c5ccccc5)C(C)=CC14C3=O)C2(C)C |c:26,t:6|
Show InChI InChI=1S/C27H32O6/c1-14-12-26-15(2)10-19-20(25(19,3)4)18(22(26)30)11-17(13-28)21(29)27(26,32)23(14)33-24(31)16-8-6-5-7-9-16/h5-9,11-12,15,18-21,23,28-29,32H,10,13H2,1-4H3/t15-,18+,19-,20?,21-,23+,26?,27+/m1/s1
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 0.720n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [3H]PDBu from protein kinase C delta C1b domain mutant (T12G)

J Med Chem 44: 1690-701 (2001)


BindingDB Entry DOI: 10.7270/Q2RR1ZX3
More data for this
Ligand-Target Pair
Protein kinase C delta type


(Mus musculus)		BDBM50057512
PNG
((1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b-dihydroxy-3-...)
Show SMILES CCCC(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@@]3(O)CC(CO)=C[C@H]2[C@@H]2C(C)(C)[C@]12OC(=O)CCC |c:23,t:12|
Show InChI InChI=1S/C28H40O8/c1-7-9-20(30)35-24-16(4)27(34)18(22-25(5,6)28(22,24)36-21(31)10-8-2)12-17(14-29)13-26(33)19(27)11-15(3)23(26)32/h11-12,16,18-19,22,24,29,33-34H,7-10,13-14H2,1-6H3/t16-,18+,19-,22?,24-,26-,27-,28-/m1/s1
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 0.820n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [3H]PDBu from protein kinase C delta C1b domain mutant (F13G)

J Med Chem 44: 1690-701 (2001)


BindingDB Entry DOI: 10.7270/Q2RR1ZX3
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
RAS guanyl-releasing protein 1


(Rattus norvegicus)		BDBM50057514
PNG
((10S,13S)-13-Hydroxymethyl-10-isopropyl-9-methyl-5...)
Show SMILES CCCCCCCCc1ccc2N(C)[C@@H](C(C)C)C(=O)N[C@H](CO)Cc3c[nH]c1c23
Show InChI InChI=1S/C25H39N3O2/c1-5-6-7-8-9-10-11-18-12-13-21-22-19(15-26-23(18)22)14-20(16-29)27-25(30)24(17(2)3)28(21)4/h12-13,15,17,20,24,26,29H,5-11,14,16H2,1-4H3,(H,27,30)/t20-,24-/m0/s1
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 0.850n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Binding affinity against RAS guanyl releasing protein using [3H]- PDBu as the labeled ligand

J Med Chem 45: 853-60 (2002)


BindingDB Entry DOI: 10.7270/Q20C4V25
More data for this
Ligand-Target Pair
Suppressor of tumorigenicity 14 protein


(Homo sapiens (Human))		BDBM50421510
PNG
(CHEMBL239127)
Show SMILES [#6]-[#6]-[#6@H](-[#6])-[#6@@H]-1-[#7]-[#6](=O)-[#6@@H]-2-[#6]-[#6]-[#6]-[#7]-2-[#6](=O)-[#6@@H]-2-[#6]-[#6]-[#6]-[#7]-2-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#8])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@@H]-2-[#6]-[#16]-[#16]-[#6]-[#6@H](-[#7]-[#6]-1=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#8])=O)-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-2)-[#6@@H](-[#6])-[#8])-[#6@@H](-[#6])-[#6]-[#6]
Show InChI InChI=1S/C67H104N18O18S2/c1-6-35(3)51-62(99)79-44-33-104-105-34-45(78-55(92)39(20-13-25-71-67(69)70)73-49(88)31-72-54(91)41(30-50(89)90)75-60(97)46-21-14-26-83(46)64(101)42(76-58(44)95)29-38-17-9-8-10-18-38)59(96)82-53(37(5)87)63(100)74-40(19-11-12-24-68)56(93)77-43(32-86)57(94)81-52(36(4)7-2)66(103)85-28-16-23-48(85)65(102)84-27-15-22-47(84)61(98)80-51/h8-10,17-18,35-37,39-48,51-53,86-87H,6-7,11-16,19-34,68H2,1-5H3,(H,72,91)(H,73,88)(H,74,100)(H,75,97)(H,76,95)(H,77,93)(H,78,92)(H,79,99)(H,80,98)(H,81,94)(H,82,96)(H,89,90)(H4,69,70,71)/t35-,36-,37+,39-,40-,41-,42-,43-,44-,45-,46+,47-,48-,51-,52-,53-/m0/s1
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 0.920n/an/an/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of Matriptase from human breast cancer cells

Bioorg Med Chem Lett 11: 2515-9 (2001)


BindingDB Entry DOI: 10.7270/Q2TH8M0Q
More data for this
Ligand-Target Pair
Protein kinase C delta type


(Mus musculus)		BDBM50099646
PNG
(5,6-dihydroxy-7-hydroxymethyl-3,11,11,14-tetrameth...)
Show SMILES C[C@@H]1C[C@@H]2[C@H]([C@@H]3C=C(CO)[C@@H](O)[C@]4(O)[C@@H](OC(=O)c5ccccc5)C(C)=CC14C3=O)C2(C)C |c:26,t:6|
Show InChI InChI=1S/C27H32O6/c1-14-12-26-15(2)10-19-20(25(19,3)4)18(22(26)30)11-17(13-28)21(29)27(26,32)23(14)33-24(31)16-8-6-5-7-9-16/h5-9,11-12,15,18-21,23,28-29,32H,10,13H2,1-4H3/t15-,18+,19-,20?,21-,23+,26?,27+/m1/s1
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 1.08n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [3H]PDBu from protein kinase C delta C1b domain mutant (L20G)

J Med Chem 44: 1690-701 (2001)


BindingDB Entry DOI: 10.7270/Q2RR1ZX3
More data for this
Ligand-Target Pair
Trypsin-3


(Homo sapiens (Human))		BDBM50421510
PNG
(CHEMBL239127)
Show SMILES [#6]-[#6]-[#6@H](-[#6])-[#6@@H]-1-[#7]-[#6](=O)-[#6@@H]-2-[#6]-[#6]-[#6]-[#7]-2-[#6](=O)-[#6@@H]-2-[#6]-[#6]-[#6]-[#7]-2-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#8])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@@H]-2-[#6]-[#16]-[#16]-[#6]-[#6@H](-[#7]-[#6]-1=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#8])=O)-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-2)-[#6@@H](-[#6])-[#8])-[#6@@H](-[#6])-[#6]-[#6]
Show InChI InChI=1S/C67H104N18O18S2/c1-6-35(3)51-62(99)79-44-33-104-105-34-45(78-55(92)39(20-13-25-71-67(69)70)73-49(88)31-72-54(91)41(30-50(89)90)75-60(97)46-21-14-26-83(46)64(101)42(76-58(44)95)29-38-17-9-8-10-18-38)59(96)82-53(37(5)87)63(100)74-40(19-11-12-24-68)56(93)77-43(32-86)57(94)81-52(36(4)7-2)66(103)85-28-16-23-48(85)65(102)84-27-15-22-47(84)61(98)80-51/h8-10,17-18,35-37,39-48,51-53,86-87H,6-7,11-16,19-34,68H2,1-5H3,(H,72,91)(H,73,88)(H,74,100)(H,75,97)(H,76,95)(H,77,93)(H,78,92)(H,79,99)(H,80,98)(H,81,94)(H,82,96)(H,89,90)(H4,69,70,71)/t35-,36-,37+,39-,40-,41-,42-,43-,44-,45-,46+,47-,48-,51-,52-,53-/m0/s1
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 1.10n/an/an/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of bovine beta trypsin

Bioorg Med Chem Lett 11: 2515-9 (2001)


BindingDB Entry DOI: 10.7270/Q2TH8M0Q
More data for this
Ligand-Target Pair
Protein kinase C delta type


(Mus musculus)		BDBM50057512
PNG
((1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b-dihydroxy-3-...)
Show SMILES CCCC(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@@]3(O)CC(CO)=C[C@H]2[C@@H]2C(C)(C)[C@]12OC(=O)CCC |c:23,t:12|
Show InChI InChI=1S/C28H40O8/c1-7-9-20(30)35-24-16(4)27(34)18(22-25(5,6)28(22,24)36-21(31)10-8-2)12-17(14-29)13-26(33)19(27)11-15(3)23(26)32/h11-12,16,18-19,22,24,29,33-34H,7-10,13-14H2,1-6H3/t16-,18+,19-,22?,24-,26-,27-,28-/m1/s1
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 1.24n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [3H]PDBu from protein kinase C delta C1b domain mutant (T12G)

J Med Chem 44: 1690-701 (2001)


BindingDB Entry DOI: 10.7270/Q2RR1ZX3
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Protein kinase C delta type


(Mus musculus)		BDBM50099646
PNG
(5,6-dihydroxy-7-hydroxymethyl-3,11,11,14-tetrameth...)
Show SMILES C[C@@H]1C[C@@H]2[C@H]([C@@H]3C=C(CO)[C@@H](O)[C@]4(O)[C@@H](OC(=O)c5ccccc5)C(C)=CC14C3=O)C2(C)C |c:26,t:6|
Show InChI InChI=1S/C27H32O6/c1-14-12-26-15(2)10-19-20(25(19,3)4)18(22(26)30)11-17(13-28)21(29)27(26,32)23(14)33-24(31)16-8-6-5-7-9-16/h5-9,11-12,15,18-21,23,28-29,32H,10,13H2,1-4H3/t15-,18+,19-,20?,21-,23+,26?,27+/m1/s1
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 1.41n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [3H]PDBu from protein kinase C delta C1b domain mutant (Q27V)

J Med Chem 44: 1690-701 (2001)


BindingDB Entry DOI: 10.7270/Q2RR1ZX3
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))		BDBM20800
PNG
(2-amino-6-halopurine analogue, 20 | 6-chloro-9-[(4...)
Show SMILES COc1c(C)cnc(Cn2cnc3c(Cl)nc(N)nc23)c1C
Show InChI InChI=1S/C14H15ClN6O/c1-7-4-17-9(8(2)11(7)22-3)5-21-6-18-10-12(15)19-14(16)20-13(10)21/h4,6H,5H2,1-3H3,(H2,16,19,20)
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PubMed
 1.70n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Binding affinity at recombinant Hsp90alpha incubated for 16 hrs by fluorescence polarization competition assay

J Med Chem 55: 7786-95 (2012)


Article DOI: 10.1021/jm300810x
BindingDB Entry DOI: 10.7270/Q2V125Z3
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Protein kinase C delta type


(Mus musculus)		BDBM50057511
PNG
((+/-)-indolactum-V 13-Hydroxymethyl-10-isopropyl-9...)
Show SMILES CC(C)[C@@H]1N(C)c2cccc3[nH]cc(C[C@@H](CO)NC1=O)c23
Show InChI InChI=1S/C17H23N3O2/c1-10(2)16-17(22)19-12(9-21)7-11-8-18-13-5-4-6-14(15(11)13)20(16)3/h4-6,8,10,12,16,18,21H,7,9H2,1-3H3,(H,19,22)/t12-,16-/m0/s1
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 2.01n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [3H]- PDBu from Protein kinase C delta C1b domain

J Med Chem 45: 853-60 (2002)


BindingDB Entry DOI: 10.7270/Q20C4V25
More data for this
Ligand-Target Pair
Protein kinase C delta type


(Mus musculus)		BDBM50057511
PNG
((+/-)-indolactum-V 13-Hydroxymethyl-10-isopropyl-9...)
Show SMILES CC(C)[C@@H]1N(C)c2cccc3[nH]cc(C[C@@H](CO)NC1=O)c23
Show InChI InChI=1S/C17H23N3O2/c1-10(2)16-17(22)19-12(9-21)7-11-8-18-13-5-4-6-14(15(11)13)20(16)3/h4-6,8,10,12,16,18,21H,7,9H2,1-3H3,(H,19,22)/t12-,16-/m0/s1
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 2.01n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [3H]PDBu from protein kinase C delta C1b domain (Wild type)

J Med Chem 44: 1690-701 (2001)


BindingDB Entry DOI: 10.7270/Q2RR1ZX3
More data for this
Ligand-Target Pair
RAS guanyl-releasing protein 1


(Rattus norvegicus)		BDBM50057511
PNG
((+/-)-indolactum-V 13-Hydroxymethyl-10-isopropyl-9...)
Show SMILES CC(C)[C@@H]1N(C)c2cccc3[nH]cc(C[C@@H](CO)NC1=O)c23
Show InChI InChI=1S/C17H23N3O2/c1-10(2)16-17(22)19-12(9-21)7-11-8-18-13-5-4-6-14(15(11)13)20(16)3/h4-6,8,10,12,16,18,21H,7,9H2,1-3H3,(H,19,22)/t12-,16-/m0/s1
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 2.54n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Binding affinity against RAS guanyl releasing protein using [3H]- PDBu as the labeled ligand

J Med Chem 45: 853-60 (2002)


BindingDB Entry DOI: 10.7270/Q20C4V25
More data for this
Ligand-Target Pair
Protein kinase C delta type


(Mus musculus)		BDBM50099645
PNG
(CHEMBL49689 | Thymeleatoxin)
Show SMILES C[C@@H]1[C@@H](OC(=O)\C=C\c2ccccc2)[C@@]2(OC3(O[C@@H]2[C@@H]2C4O[C@]4(CO)[C@@H](O)[C@@]4(O)[C@@H](C=C(C)C4=O)[C@@]12O3)c1ccccc1)C(C)=C |t:33,TLB:15:16:19:14.2.1|
Show InChI InChI=1S/C36H36O10/c1-19(2)34-28(42-25(38)16-15-22-11-7-5-8-12-22)21(4)35-24-17-20(3)27(39)33(24,41)31(40)32(18-37)29(43-32)26(35)30(34)44-36(45-34,46-35)23-13-9-6-10-14-23/h5-17,21,24,26,28-31,37,40-41H,1,18H2,2-4H3/b16-15+/t21-,24-,26+,28-,29?,30-,31-,32+,33-,34+,35+,36?/m1/s1
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 2.71n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [3H]PDBu from protein kinase C delta C1b domain (Wild type)

J Med Chem 44: 1690-701 (2001)


BindingDB Entry DOI: 10.7270/Q2RR1ZX3
More data for this
Ligand-Target Pair
Protein kinase C delta type


(Mus musculus)		BDBM50099646
PNG
(5,6-dihydroxy-7-hydroxymethyl-3,11,11,14-tetrameth...)
Show SMILES C[C@@H]1C[C@@H]2[C@H]([C@@H]3C=C(CO)[C@@H](O)[C@]4(O)[C@@H](OC(=O)c5ccccc5)C(C)=CC14C3=O)C2(C)C |c:26,t:6|
Show InChI InChI=1S/C27H32O6/c1-14-12-26-15(2)10-19-20(25(19,3)4)18(22(26)30)11-17(13-28)21(29)27(26,32)23(14)33-24(31)16-8-6-5-7-9-16/h5-9,11-12,15,18-21,23,28-29,32H,10,13H2,1-4H3/t15-,18+,19-,20?,21-,23+,26?,27+/m1/s1
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 3.14n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [3H]PDBu from protein kinase C delta C1b domain mutant (T8G)

J Med Chem 44: 1690-701 (2001)


BindingDB Entry DOI: 10.7270/Q2RR1ZX3
More data for this
Ligand-Target Pair
RAS guanyl-releasing protein 1


(Rattus norvegicus)		BDBM50057509
PNG
((2S,5S)-8-Dec-1-ynyl-5-hydroxymethyl-2-isopropyl-1...)
Show SMILES CCCCCCCCC#Cc1ccc2N(C)[C@@H](C(C)C)C(=O)N[C@H](CO)Cc2c1
Show InChI InChI=1S/C25H38N2O2/c1-5-6-7-8-9-10-11-12-13-20-14-15-23-21(16-20)17-22(18-28)26-25(29)24(19(2)3)27(23)4/h14-16,19,22,24,28H,5-11,17-18H2,1-4H3,(H,26,29)/t22-,24-/m0/s1
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 6.15n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Binding affinity against RAS guanyl releasing protein using [3H]- PDBu as the labeled ligand

J Med Chem 45: 853-60 (2002)


BindingDB Entry DOI: 10.7270/Q20C4V25
More data for this
Ligand-Target Pair
Protein kinase C delta type


(Mus musculus)		BDBM50057512
PNG
((1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b-dihydroxy-3-...)
Show SMILES CCCC(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@@]3(O)CC(CO)=C[C@H]2[C@@H]2C(C)(C)[C@]12OC(=O)CCC |c:23,t:12|
Show InChI InChI=1S/C28H40O8/c1-7-9-20(30)35-24-16(4)27(34)18(22-25(5,6)28(22,24)36-21(31)10-8-2)12-17(14-29)13-26(33)19(27)11-15(3)23(26)32/h11-12,16,18-19,22,24,29,33-34H,7-10,13-14H2,1-6H3/t16-,18+,19-,22?,24-,26-,27-,28-/m1/s1
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 6.59n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [3H]PDBu from protein kinase C delta C1b domain mutant (L20G)

J Med Chem 44: 1690-701 (2001)


BindingDB Entry DOI: 10.7270/Q2RR1ZX3
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Protein kinase C delta type


(Mus musculus)		BDBM50099645
PNG
(CHEMBL49689 | Thymeleatoxin)
Show SMILES C[C@@H]1[C@@H](OC(=O)\C=C\c2ccccc2)[C@@]2(OC3(O[C@@H]2[C@@H]2C4O[C@]4(CO)[C@@H](O)[C@@]4(O)[C@@H](C=C(C)C4=O)[C@@]12O3)c1ccccc1)C(C)=C |t:33,TLB:15:16:19:14.2.1|
Show InChI InChI=1S/C36H36O10/c1-19(2)34-28(42-25(38)16-15-22-11-7-5-8-12-22)21(4)35-24-17-20(3)27(39)33(24,41)31(40)32(18-37)29(43-32)26(35)30(34)44-36(45-34,46-35)23-13-9-6-10-14-23/h5-17,21,24,26,28-31,37,40-41H,1,18H2,2-4H3/b16-15+/t21-,24-,26+,28-,29?,30-,31-,32+,33-,34+,35+,36?/m1/s1
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 7.80n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [3H]PDBu from protein kinase C delta C1b domain mutant (F13G)

J Med Chem 44: 1690-701 (2001)


BindingDB Entry DOI: 10.7270/Q2RR1ZX3
More data for this
Ligand-Target Pair
Protein kinase C delta type


(Mus musculus)		BDBM50057509
PNG
((2S,5S)-8-Dec-1-ynyl-5-hydroxymethyl-2-isopropyl-1...)
Show SMILES CCCCCCCCC#Cc1ccc2N(C)[C@@H](C(C)C)C(=O)N[C@H](CO)Cc2c1
Show InChI InChI=1S/C25H38N2O2/c1-5-6-7-8-9-10-11-12-13-20-14-15-23-21(16-20)17-22(18-28)26-25(29)24(19(2)3)27(23)4/h14-16,19,22,24,28H,5-11,17-18H2,1-4H3,(H,26,29)/t22-,24-/m0/s1
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 10.7n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [3H]- PDBu from Protein kinase C delta C1b domain

J Med Chem 45: 853-60 (2002)


BindingDB Entry DOI: 10.7270/Q20C4V25
More data for this
Ligand-Target Pair
Protein kinase C delta type


(Mus musculus)		BDBM50099646
PNG
(5,6-dihydroxy-7-hydroxymethyl-3,11,11,14-tetrameth...)
Show SMILES C[C@@H]1C[C@@H]2[C@H]([C@@H]3C=C(CO)[C@@H](O)[C@]4(O)[C@@H](OC(=O)c5ccccc5)C(C)=CC14C3=O)C2(C)C |c:26,t:6|
Show InChI InChI=1S/C27H32O6/c1-14-12-26-15(2)10-19-20(25(19,3)4)18(22(26)30)11-17(13-28)21(29)27(26,32)23(14)33-24(31)16-8-6-5-7-9-16/h5-9,11-12,15,18-21,23,28-29,32H,10,13H2,1-4H3/t15-,18+,19-,20?,21-,23+,26?,27+/m1/s1
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 10.8n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [3H]-PDBu from protein kinase C delta C1b domain mutant (P11G)

J Med Chem 44: 1690-701 (2001)


BindingDB Entry DOI: 10.7270/Q2RR1ZX3
More data for this
Ligand-Target Pair
Protein kinase C delta type


(Mus musculus)		BDBM50057511
PNG
((+/-)-indolactum-V 13-Hydroxymethyl-10-isopropyl-9...)
Show SMILES CC(C)[C@@H]1N(C)c2cccc3[nH]cc(C[C@@H](CO)NC1=O)c23
Show InChI InChI=1S/C17H23N3O2/c1-10(2)16-17(22)19-12(9-21)7-11-8-18-13-5-4-6-14(15(11)13)20(16)3/h4-6,8,10,12,16,18,21H,7,9H2,1-3H3,(H,19,22)/t12-,16-/m0/s1
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 10.9n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [3H]PDBu from protein kinase C delta C1b domain mutant (F13G)

J Med Chem 44: 1690-701 (2001)


BindingDB Entry DOI: 10.7270/Q2RR1ZX3
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))		BDBM50084718
PNG
((3,4-Dichloro-phenyl)-[4-(3,4-dichloro-phenyl)-4-h...)
Show SMILES CN1CCC(O)(C(C1)C(=O)c1ccc(Cl)c(Cl)c1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C19H17Cl4NO2/c1-24-7-6-19(26,12-3-5-15(21)17(23)9-12)13(10-24)18(25)11-2-4-14(20)16(22)8-11/h2-5,8-9,13,26H,6-7,10H2,1H3
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 10.9n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Binding Affinity to cocaine site of dopamine transporter in caudate nuclei which was homogenized and incubated with [3H]-mazindol .

J Med Chem 43: 351-60 (2000)


BindingDB Entry DOI: 10.7270/Q2ST7P39
More data for this
Ligand-Target Pair
Protein kinase C delta type


(Mus musculus)		BDBM50099645
PNG
(CHEMBL49689 | Thymeleatoxin)
Show SMILES C[C@@H]1[C@@H](OC(=O)\C=C\c2ccccc2)[C@@]2(OC3(O[C@@H]2[C@@H]2C4O[C@]4(CO)[C@@H](O)[C@@]4(O)[C@@H](C=C(C)C4=O)[C@@]12O3)c1ccccc1)C(C)=C |t:33,TLB:15:16:19:14.2.1|
Show InChI InChI=1S/C36H36O10/c1-19(2)34-28(42-25(38)16-15-22-11-7-5-8-12-22)21(4)35-24-17-20(3)27(39)33(24,41)31(40)32(18-37)29(43-32)26(35)30(34)44-36(45-34,46-35)23-13-9-6-10-14-23/h5-17,21,24,26,28-31,37,40-41H,1,18H2,2-4H3/b16-15+/t21-,24-,26+,28-,29?,30-,31-,32+,33-,34+,35+,36?/m1/s1
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 11.3n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [3H]PDBu from protein kinase C delta C1b domain mutant (L20G)

J Med Chem 44: 1690-701 (2001)


BindingDB Entry DOI: 10.7270/Q2RR1ZX3
More data for this
Ligand-Target Pair
RAS guanyl-releasing protein 1


(Rattus norvegicus)		BDBM50096601
PNG
((2S,5S)-8-Dec-1-ynyl-5-hydroxymethyl-2-isopropyl-7...)
Show SMILES CCCCCCCCC#Cc1ccc2N(C)[C@@H](C(C)C)C(=O)N[C@H](CO)Cc2c1OC
Show InChI InChI=1S/C26H40N2O3/c1-6-7-8-9-10-11-12-13-14-20-15-16-23-22(25(20)31-5)17-21(18-29)27-26(30)24(19(2)3)28(23)4/h15-16,19,21,24,29H,6-12,17-18H2,1-5H3,(H,27,30)/t21-,24-/m0/s1
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 13.9n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Binding affinity against RAS guanyl releasing protein using [3H]- PDBu as the labeled ligand

J Med Chem 45: 853-60 (2002)


BindingDB Entry DOI: 10.7270/Q20C4V25
More data for this
Ligand-Target Pair
Protein kinase C delta type


(Mus musculus)		BDBM50057512
PNG
((1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b-dihydroxy-3-...)
Show SMILES CCCC(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@@]3(O)CC(CO)=C[C@H]2[C@@H]2C(C)(C)[C@]12OC(=O)CCC |c:23,t:12|
Show InChI InChI=1S/C28H40O8/c1-7-9-20(30)35-24-16(4)27(34)18(22-25(5,6)28(22,24)36-21(31)10-8-2)12-17(14-29)13-26(33)19(27)11-15(3)23(26)32/h11-12,16,18-19,22,24,29,33-34H,7-10,13-14H2,1-6H3/t16-,18+,19-,22?,24-,26-,27-,28-/m1/s1
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 14.2n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [3H]PDBu from protein kinase C delta C1b domain mutant (Q27V)

J Med Chem 44: 1690-701 (2001)


BindingDB Entry DOI: 10.7270/Q2RR1ZX3
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Ras guanyl-releasing protein 3


(Homo sapiens (Human))		BDBM50106245
PNG
(2-{4-hydroxy-3-hydroxymethyl-2-(3-hydroxypropyl)-4...)
Show SMILES C[C@H]1CC=C(C)[C@@H](\C=C\C(\C)=C/CC[C@@]2(CO)[C@H](CCCO)\C(CC[C@]2(C)O)=C(\C)C=O)C1(C)C |t:3|
Show InChI InChI=1S/C31H50O4/c1-22(12-15-27-23(2)13-14-25(4)29(27,5)6)10-8-17-31(21-34)28(11-9-19-32)26(24(3)20-33)16-18-30(31,7)35/h10,12-13,15,20,25,27-28,32,34-35H,8-9,11,14,16-19,21H2,1-7H3/b15-12+,22-10-,26-24-/t25-,27+,28+,30-,31+/m0/s1
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 16n/an/an/an/an/an/an/an/a



University of Michigan Cancer Center

Curated by ChEMBL


Assay Description
Binding affinity for RasGPR3, guanine nucleotide exchange factor

J Med Chem 44: 3872-80 (2001)


BindingDB Entry DOI: 10.7270/Q2Z037F5
More data for this
Ligand-Target Pair
Protein kinase C delta type


(Mus musculus)		BDBM50057512
PNG
((1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b-dihydroxy-3-...)
Show SMILES CCCC(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@@]3(O)CC(CO)=C[C@H]2[C@@H]2C(C)(C)[C@]12OC(=O)CCC |c:23,t:12|
Show InChI InChI=1S/C28H40O8/c1-7-9-20(30)35-24-16(4)27(34)18(22-25(5,6)28(22,24)36-21(31)10-8-2)12-17(14-29)13-26(33)19(27)11-15(3)23(26)32/h11-12,16,18-19,22,24,29,33-34H,7-10,13-14H2,1-6H3/t16-,18+,19-,22?,24-,26-,27-,28-/m1/s1
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 18.4n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [3H]PDBu from protein kinase C delta C1b domain mutant (T8G)

J Med Chem 44: 1690-701 (2001)


BindingDB Entry DOI: 10.7270/Q2RR1ZX3
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Protein kinase C delta type


(Mus musculus)		BDBM50099645
PNG
(CHEMBL49689 | Thymeleatoxin)
Show SMILES C[C@@H]1[C@@H](OC(=O)\C=C\c2ccccc2)[C@@]2(OC3(O[C@@H]2[C@@H]2C4O[C@]4(CO)[C@@H](O)[C@@]4(O)[C@@H](C=C(C)C4=O)[C@@]12O3)c1ccccc1)C(C)=C |t:33,TLB:15:16:19:14.2.1|
Show InChI InChI=1S/C36H36O10/c1-19(2)34-28(42-25(38)16-15-22-11-7-5-8-12-22)21(4)35-24-17-20(3)27(39)33(24,41)31(40)32(18-37)29(43-32)26(35)30(34)44-36(45-34,46-35)23-13-9-6-10-14-23/h5-17,21,24,26,28-31,37,40-41H,1,18H2,2-4H3/b16-15+/t21-,24-,26+,28-,29?,30-,31-,32+,33-,34+,35+,36?/m1/s1
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 19.1n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [3H]PDBu from protein kinase C delta C1b domain mutant (T12G)

J Med Chem 44: 1690-701 (2001)


BindingDB Entry DOI: 10.7270/Q2RR1ZX3
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))		BDBM50114997
PNG
(4-(4-Chloro-3-methyl-phenyl)-3-(4-chloro-phenyl)-3...)
Show SMILES Cc1cc(ccc1Cl)-c1csc(=N)n1-c1ccc(Cl)cc1
Show InChI InChI=1S/C16H12Cl2N2S/c1-10-8-11(2-7-14(10)18)15-9-21-16(19)20(15)13-5-3-12(17)4-6-13/h2-9,19H,1H3
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 24n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Tested for the ability to displace [3H]WIN-35 428 binding to dopamine transporter (DAT) in rat striatal tissue

Bioorg Med Chem Lett 12: 1775-8 (2002)


BindingDB Entry DOI: 10.7270/Q2Z038Q5
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))		BDBM50114997
PNG
(4-(4-Chloro-3-methyl-phenyl)-3-(4-chloro-phenyl)-3...)
Show SMILES Cc1cc(ccc1Cl)-c1csc(=N)n1-c1ccc(Cl)cc1
Show InChI InChI=1S/C16H12Cl2N2S/c1-10-8-11(2-7-14(10)18)15-9-21-16(19)20(15)13-5-3-12(17)4-6-13/h2-9,19H,1H3
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 24n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Tested for the ability to displace [3H]WIN-35 428 binding to dopamine transporter (DAT) in rat striatal tissue

Bioorg Med Chem Lett 12: 1775-8 (2002)


BindingDB Entry DOI: 10.7270/Q2Z038Q5
More data for this
Ligand-Target Pair
Protein kinase C delta type


(Mus musculus)		BDBM50057512
PNG
((1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b-dihydroxy-3-...)
Show SMILES CCCC(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@@]3(O)CC(CO)=C[C@H]2[C@@H]2C(C)(C)[C@]12OC(=O)CCC |c:23,t:12|
Show InChI InChI=1S/C28H40O8/c1-7-9-20(30)35-24-16(4)27(34)18(22-25(5,6)28(22,24)36-21(31)10-8-2)12-17(14-29)13-26(33)19(27)11-15(3)23(26)32/h11-12,16,18-19,22,24,29,33-34H,7-10,13-14H2,1-6H3/t16-,18+,19-,22?,24-,26-,27-,28-/m1/s1
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 25n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [3H]PDBu from protein kinase C delta C1b domain mutant (W22G)

J Med Chem 44: 1690-701 (2001)


BindingDB Entry DOI: 10.7270/Q2RR1ZX3
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Protein kinase C delta type


(Mus musculus)		BDBM50057511
PNG
((+/-)-indolactum-V 13-Hydroxymethyl-10-isopropyl-9...)
Show SMILES CC(C)[C@@H]1N(C)c2cccc3[nH]cc(C[C@@H](CO)NC1=O)c23
Show InChI InChI=1S/C17H23N3O2/c1-10(2)16-17(22)19-12(9-21)7-11-8-18-13-5-4-6-14(15(11)13)20(16)3/h4-6,8,10,12,16,18,21H,7,9H2,1-3H3,(H,19,22)/t12-,16-/m0/s1
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 25.3n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [3H]PDBu from protein kinase C delta C1b domain mutant (T12G)

J Med Chem 44: 1690-701 (2001)


BindingDB Entry DOI: 10.7270/Q2RR1ZX3
More data for this
Ligand-Target Pair
Transporter


(Rattus norvegicus)		BDBM50115000
PNG
(4-(4-Chloro-phenyl)-3-(3-trifluoromethyl-phenyl)-3...)
Show SMILES FC(F)(F)c1cccc(c1)-n1c(csc1=N)-c1ccc(Cl)cc1
Show InChI InChI=1S/C16H10ClF3N2S/c17-12-6-4-10(5-7-12)14-9-23-15(21)22(14)13-3-1-2-11(8-13)16(18,19)20/h1-9,21H
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 26n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Compound was tested for the inhibition of norepinephrine [3H]NE reuptake into rat cortical membranes

Bioorg Med Chem Lett 12: 1775-8 (2002)


BindingDB Entry DOI: 10.7270/Q2Z038Q5
More data for this
Ligand-Target Pair
Transporter


(Rattus norvegicus)		BDBM50099304
PNG
(CHEMBL275541 | [(3S,4R)-4-(4-Chloro-phenyl)-1-meth...)
Show SMILES CN1C[C@H]([C@@H](C1)c1ccc(Cl)cc1)C(=O)c1cccs1
Show InChI InChI=1S/C16H16ClNOS/c1-18-9-13(11-4-6-12(17)7-5-11)14(10-18)16(19)15-3-2-8-20-15/h2-8,13-14H,9-10H2,1H3/t13-,14+/m0/s1
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 31n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of [3H]NE uptake at Norepinephrine transporter in rat parietal/occipital cortex was determined

Bioorg Med Chem Lett 11: 1113-8 (2001)


BindingDB Entry DOI: 10.7270/Q24M952F
More data for this
Ligand-Target Pair
Protein kinase C delta type


(Mus musculus)		BDBM50096601
PNG
((2S,5S)-8-Dec-1-ynyl-5-hydroxymethyl-2-isopropyl-7...)
Show SMILES CCCCCCCCC#Cc1ccc2N(C)[C@@H](C(C)C)C(=O)N[C@H](CO)Cc2c1OC
Show InChI InChI=1S/C26H40N2O3/c1-6-7-8-9-10-11-12-13-14-20-15-16-23-22(25(20)31-5)17-21(18-29)27-26(30)24(19(2)3)28(23)4/h15-16,19,21,24,29H,6-12,17-18H2,1-5H3,(H,27,30)/t21-,24-/m0/s1
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 35.1n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [3H]- PDBu from Protein kinase C delta C1b domain

J Med Chem 45: 853-60 (2002)


BindingDB Entry DOI: 10.7270/Q20C4V25
More data for this
Ligand-Target Pair
Transporter


(Rattus norvegicus)		BDBM50115005
PNG
(4-(4-Chloro-phenyl)-3-(2-fluoro-phenyl)-3H-thiazol...)
Show SMILES Fc1ccccc1-n1c(csc1=N)-c1ccc(Cl)cc1 |(15.84,-11.95,;15.44,-10.46,;16.78,-9.69,;16.77,-8.15,;15.44,-7.39,;14.11,-8.15,;14.11,-9.69,;13.02,-10.78,;10.38,-10.78,;10.38,-12.32,;11.69,-13.08,;13.02,-12.32,;14.35,-13.09,;9.04,-10.02,;7.7,-10.78,;6.38,-10.02,;6.38,-8.47,;5.05,-7.71,;7.7,-7.69,;9.04,-8.47,)|
Show InChI InChI=1S/C15H10ClFN2S/c16-11-7-5-10(6-8-11)14-9-20-15(18)19(14)13-4-2-1-3-12(13)17/h1-9,18H
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 36n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Compound was tested for the inhibition of norepinephrine [3H]NE reuptake into rat cortical membranes

Bioorg Med Chem Lett 12: 1775-8 (2002)


BindingDB Entry DOI: 10.7270/Q2Z038Q5
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))		BDBM50090495
PNG
((R)-4-(4-Chloro-phenyl)-1-aza-bicyclo[3.2.1]octan-...)
Show SMILES Clc1ccc(cc1)[C@@H]1CCN2CC1\C(C2)=N\OCCCc1ccccc1 |TLB:15:13:11:7.8.9,THB:4:7:11:13.14|
Show InChI InChI=1S/C22H25ClN2O/c23-19-10-8-18(9-11-19)20-12-13-25-15-21(20)22(16-25)24-26-14-4-7-17-5-2-1-3-6-17/h1-3,5-6,8-11,20-21H,4,7,12-16H2/b24-22+/t20-,21?/m0/s1
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 41n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of [3H]DA binding to dopamine transporter of rat brain synaptosomes

Bioorg Med Chem Lett 10: 1681-6 (2000)


BindingDB Entry DOI: 10.7270/Q2MG7Q0C
More data for this
Ligand-Target Pair
Ras guanyl-releasing protein 3


(Homo sapiens (Human))		BDBM50106244
PNG
(6-[9-[1-formyl-(Z)-ethylidene]-1,6-dihydroxy-10-(3...)
Show SMILES [#6]\[#6](-[#6])=[#6]/[#6]-[#6]\[#6](-[#6]-[#8]-[#6](-[#6])=O)=[#6]\[#6]=[#6]\[#6](=[#6])-[#6@@H]-1-[#6]-[#6][C@@]2([#6@@H]-1-[#8])[#6@H](-[#6]-[#6]-[#6]-[#8])\[#6](-[#6]-[#6][C@]2([#6])[#8])=[#6](\[#6])-[#6]=O
Show InChI InChI=1S/C32H48O6/c1-22(2)10-7-12-26(21-38-25(5)35)13-8-11-23(3)28-16-18-32(30(28)36)29(14-9-19-33)27(24(4)20-34)15-17-31(32,6)37/h8,10-11,13,20,28-30,33,36-37H,3,7,9,12,14-19,21H2,1-2,4-6H3/b11-8+,26-13-,27-24-/t28-,29+,30+,31-,32-/m0/s1
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 42n/an/an/an/an/an/an/an/a



University of Michigan Cancer Center

Curated by ChEMBL


Assay Description
Binding affinity for RasGPR3, guanine nucleotide exchange factor

J Med Chem 44: 3872-80 (2001)


BindingDB Entry DOI: 10.7270/Q2Z037F5
More data for this
Ligand-Target Pair
Transporter


(Rattus norvegicus)		BDBM50099313
PNG
(((3S,4R)-1-Methyl-4-phenyl-pyrrolidin-3-yl)-pyridi...)
Show SMILES CN1C[C@H]([C@@H](C1)c1ccccc1)C(=O)c1ccccn1
Show InChI InChI=1S/C17H18N2O/c1-19-11-14(13-7-3-2-4-8-13)15(12-19)17(20)16-9-5-6-10-18-16/h2-10,14-15H,11-12H2,1H3/t14-,15+/m0/s1
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 44n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of [3H]NE uptake at Norepinephrine transporter in rat parietal/occipital cortex was determined

Bioorg Med Chem Lett 11: 1113-8 (2001)


BindingDB Entry DOI: 10.7270/Q24M952F
More data for this
Ligand-Target Pair
Protein kinase C delta type


(Mus musculus)		BDBM50099645
PNG
(CHEMBL49689 | Thymeleatoxin)
Show SMILES C[C@@H]1[C@@H](OC(=O)\C=C\c2ccccc2)[C@@]2(OC3(O[C@@H]2[C@@H]2C4O[C@]4(CO)[C@@H](O)[C@@]4(O)[C@@H](C=C(C)C4=O)[C@@]12O3)c1ccccc1)C(C)=C |t:33,TLB:15:16:19:14.2.1|
Show InChI InChI=1S/C36H36O10/c1-19(2)34-28(42-25(38)16-15-22-11-7-5-8-12-22)21(4)35-24-17-20(3)27(39)33(24,41)31(40)32(18-37)29(43-32)26(35)30(34)44-36(45-34,46-35)23-13-9-6-10-14-23/h5-17,21,24,26,28-31,37,40-41H,1,18H2,2-4H3/b16-15+/t21-,24-,26+,28-,29?,30-,31-,32+,33-,34+,35+,36?/m1/s1
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 47.1n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [3H]PDBu from protein kinase C delta C1b domain mutant (Q27V)

J Med Chem 44: 1690-701 (2001)


BindingDB Entry DOI: 10.7270/Q2RR1ZX3
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))		BDBM50114996
PNG
(3-(4-Chloro-3-methyl-phenyl)-4-(2,6-difluoro-pheny...)
Show SMILES Cc1cc(ccc1Cl)-n1c(csc1=N)-c1c(F)cccc1F |(15.02,-4.47,;13.57,-5.03,;13.35,-6.56,;11.91,-7.12,;10.71,-6.17,;10.94,-4.64,;12.36,-4.08,;12.58,-2.54,;11.68,-8.64,;10.26,-9.21,;10.35,-10.73,;11.82,-11.12,;12.66,-9.82,;14.19,-9.74,;8.93,-8.44,;7.6,-9.21,;7.6,-10.74,;6.26,-8.44,;6.26,-6.91,;7.6,-6.14,;8.93,-6.91,;10.26,-6.12,)|
Show InChI InChI=1S/C16H11ClF2N2S/c1-9-7-10(5-6-11(9)17)21-14(8-22-16(21)20)15-12(18)3-2-4-13(15)19/h2-8,20H,1H3
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 48n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Tested for the ability to displace [3H]WIN-35 428 binding to dopamine transporter (DAT) in rat striatal tissue

Bioorg Med Chem Lett 12: 1775-8 (2002)


BindingDB Entry DOI: 10.7270/Q2Z038Q5
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))		BDBM50114996
PNG
(3-(4-Chloro-3-methyl-phenyl)-4-(2,6-difluoro-pheny...)
Show SMILES Cc1cc(ccc1Cl)-n1c(csc1=N)-c1c(F)cccc1F |(15.02,-4.47,;13.57,-5.03,;13.35,-6.56,;11.91,-7.12,;10.71,-6.17,;10.94,-4.64,;12.36,-4.08,;12.58,-2.54,;11.68,-8.64,;10.26,-9.21,;10.35,-10.73,;11.82,-11.12,;12.66,-9.82,;14.19,-9.74,;8.93,-8.44,;7.6,-9.21,;7.6,-10.74,;6.26,-8.44,;6.26,-6.91,;7.6,-6.14,;8.93,-6.91,;10.26,-6.12,)|
Show InChI InChI=1S/C16H11ClF2N2S/c1-9-7-10(5-6-11(9)17)21-14(8-22-16(21)20)15-12(18)3-2-4-13(15)19/h2-8,20H,1H3
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 48n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Tested for the ability to displace [3H]WIN-35 428 binding to dopamine transporter (DAT) in rat striatal tissue

Bioorg Med Chem Lett 12: 1775-8 (2002)


BindingDB Entry DOI: 10.7270/Q2Z038Q5
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))		BDBM50084718
PNG
((3,4-Dichloro-phenyl)-[4-(3,4-dichloro-phenyl)-4-h...)
Show SMILES CN1CCC(O)(C(C1)C(=O)c1ccc(Cl)c(Cl)c1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C19H17Cl4NO2/c1-24-7-6-19(26,12-3-5-15(21)17(23)9-12)13(10-24)18(25)11-2-4-14(20)16(22)8-11/h2-5,8-9,13,26H,6-7,10H2,1H3
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 51n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of [3H]-DA Uptake at dopamine transporter in rat cortex was measured by liquid scintillation spectrometry

J Med Chem 43: 351-60 (2000)


BindingDB Entry DOI: 10.7270/Q2ST7P39
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))		BDBM50090499
PNG
(4-(4-Chloro-phenyl)-1-methyl-piperidine-3-carboxyl...)
Show SMILES CN1CCC(C(C1)C(=O)OCCCCCc1ccccc1)c1ccc(Cl)cc1
Show InChI InChI=1S/C24H30ClNO2/c1-26-16-15-22(20-11-13-21(25)14-12-20)23(18-26)24(27)28-17-7-3-6-10-19-8-4-2-5-9-19/h2,4-5,8-9,11-14,22-23H,3,6-7,10,15-18H2,1H3
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 52n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of [3H]- Mazindol binding to dopamine transporter of rat striatal membrane.

Bioorg Med Chem Lett 10: 1681-6 (2000)


BindingDB Entry DOI: 10.7270/Q2MG7Q0C
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))		BDBM50090499
PNG
(4-(4-Chloro-phenyl)-1-methyl-piperidine-3-carboxyl...)
Show SMILES CN1CCC(C(C1)C(=O)OCCCCCc1ccccc1)c1ccc(Cl)cc1
Show InChI InChI=1S/C24H30ClNO2/c1-26-16-15-22(20-11-13-21(25)14-12-20)23(18-26)24(27)28-17-7-3-6-10-19-8-4-2-5-9-19/h2,4-5,8-9,11-14,22-23H,3,6-7,10,15-18H2,1H3
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 53n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of [3H]DA binding to dopamine transporter of rat brain synaptosomes

Bioorg Med Chem Lett 10: 1681-6 (2000)


BindingDB Entry DOI: 10.7270/Q2MG7Q0C
More data for this
Ligand-Target Pair
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