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Compile Data Set for Download or QSAR

Found 576 hits with Last Name = 'beresini' and Initial = 'mh'   
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
Cyclin-C


(Homo sapiens (Human))
BDBM50265275
PNG
(4-(4-iodophenoxy)-2-(2H-tetrazol-5-yl)thieno[2,3-c...)
Show SMILES Ic1ccc(Oc2cncc3sc(cc23)-c2nnn[nH]2)cc1
Show InChI InChI=1S/C14H8IN5OS/c15-8-1-3-9(4-2-8)21-11-6-16-7-13-10(11)5-12(22-13)14-17-19-20-18-14/h1-7H,(H,17,18,19,20)
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n/an/a 0.700n/an/an/an/an/an/a



Genentech, Inc

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant His-tagged CDK8/Cyclin C expressed in baculovirus expression system by fluorescence polarization assay


ACS Med Chem Lett 7: 223-8 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00278
BindingDB Entry DOI: 10.7270/Q29G5PPC
More data for this
Ligand-Target Pair
CREB-binding protein


(Homo sapiens (Human))
BDBM50269847
PNG
(CHEMBL4097025)
Show SMILES CNC(=O)N1CCc2c(C1)c(nn2C1CCOCC1)N1CCCc2cc(-c3cnn(C)c3)c(cc12)C(F)F
Show InChI InChI=1S/C27H33F2N7O2/c1-30-27(37)34-9-5-23-22(16-34)26(32-36(23)19-6-10-38-11-7-19)35-8-3-4-17-12-20(18-14-31-33(2)15-18)21(25(28)29)13-24(17)35/h12-15,19,25H,3-11,16H2,1-2H3,(H,30,37)
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Genentech

Curated by ChEMBL


Assay Description
Displacement of biotinylated histone H3K14 peptide ligand from human recombinant His-tagged CBP measured after 10 mins by TR-FRET assay


J Med Chem 60: 9162-9183 (2017)

More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM50119052
PNG
(Biotinylated E-76 peptide analogue | CHEMBL269354)
Show SMILES CC[C@H](C)[C@H]1NC(=O)[C@H](CCC[N-]C(N)=[NH2+])NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@@H](CSSC[C@@H](NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC1=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)c1ccc(o1)-c1ccccc1[N+]([O-])=O
Show InChI InChI=1S/C107H145N29O31S2/c1-8-54(6)87-104(163)129-72(47-85(145)146)96(155)120-63(24-16-38-115-106(111)112)90(149)127-70(44-58-48-117-62-23-14-12-21-60(58)62)95(154)126-68(43-57-28-30-59(137)31-29-57)94(153)132-74(99(158)121-66(32-36-80(108)138)91(150)125-69(42-56-19-10-9-11-20-56)98(157)133-86(53(4)5)103(162)123-65(33-37-83(141)142)89(148)118-49-82(110)140)50-168-169-51-75(131-93(152)67(41-52(2)3)124-88(147)55(7)119-102(161)79-35-34-78(167-79)61-22-13-15-26-76(61)136(165)166)100(159)128-71(46-84(143)144)97(156)130-73(45-81(109)139)105(164)135-40-18-27-77(135)101(160)122-64(92(151)134-87)25-17-39-116-107(113)114/h9-15,19-23,26,28-31,34-35,48,52-55,63-75,77,86-87,117H,8,16-18,24-25,27,32-33,36-47,49-51H2,1-7H3,(H35,108,109,110,111,112,113,114,115,116,118,119,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,137,138,139,140,141,142,143,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163)/t54-,55-,63+,64-,65-,66-,67-,68+,69-,70-,71+,72-,73-,74+,75+,77+,86-,87+/m0/s1
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Genentech

Curated by ChEMBL


Assay Description
Inhibition of amino terminally biotinylated E-76 peptide binding to immobilized fVIIa


Bioorg Med Chem Lett 12: 2883-6 (2002)


Article DOI: 10.1016/s0960-894x(02)00610-8
BindingDB Entry DOI: 10.7270/Q25H7FMF
More data for this
Ligand-Target Pair
Cyclin-C


(Homo sapiens (Human))
BDBM50169081
PNG
(CHEMBL3806220)
Show SMILES N#Cc1ccc(Oc2cncc3sc(cc23)-c2nnn[nH]2)cc1
Show InChI InChI=1S/C15H8N6OS/c16-6-9-1-3-10(4-2-9)22-12-7-17-8-14-11(12)5-13(23-14)15-18-20-21-19-15/h1-5,7-8H,(H,18,19,20,21)
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Genentech, Inc

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant His-tagged CDK8/Cyclin C expressed in baculovirus expression system by fluorescence polarization assay


ACS Med Chem Lett 7: 223-8 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00278
BindingDB Entry DOI: 10.7270/Q29G5PPC
More data for this
Ligand-Target Pair
CREB-binding protein


(Homo sapiens (Human))
BDBM50269848
PNG
(CHEMBL4069831)
Show SMILES Cn1cc(cn1)-c1cc2CCCN(c3nn(C4CCOCC4)c4CCN(Cc34)C(N)=O)c2cc1C(F)F
Show InChI InChI=1S/C26H31F2N7O2/c1-32-14-17(13-30-32)19-11-16-3-2-7-34(23(16)12-20(19)24(27)28)25-21-15-33(26(29)36)8-4-22(21)35(31-25)18-5-9-37-10-6-18/h11-14,18,24H,2-10,15H2,1H3,(H2,29,36)
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Genentech

Curated by ChEMBL


Assay Description
Displacement of biotinylated histone H3K14 peptide ligand from human recombinant His-tagged CBP measured after 10 mins by TR-FRET assay


J Med Chem 60: 9162-9183 (2017)

More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM50119057
PNG
(ALCDNPRIDRWYCQFVEG peptide analogue | Biotinylated...)
Show SMILES CC[C@H](C)[C@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@@H](CSSC[C@@H](NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC1=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CCC(=O)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C110H151N29O31S3/c1-8-57(6)91-107(167)132-77(50-89(150)151)100(160)123-68(25-16-40-118-109(114)115)94(154)130-75(47-63-51-120-67-24-15-14-23-66(63)67)99(159)129-73(45-60-28-31-64(140)32-29-60)98(158)135-79(103(163)124-71(34-36-82(111)141)95(155)128-74(44-59-19-10-9-11-20-59)102(162)136-90(56(4)5)106(166)126-70(35-39-87(146)147)93(153)121-52-84(113)143)53-171-172-54-80(134-97(157)72(43-55(2)3)127-92(152)58(7)122-85(144)37-38-86(145)138-173(169,170)65-33-30-61-21-12-13-22-62(61)46-65)104(164)131-76(49-88(148)149)101(161)133-78(48-83(112)142)108(168)139-42-18-27-81(139)105(165)125-69(96(156)137-91)26-17-41-119-110(116)117/h9-15,19-24,28-33,46,51,55-58,68-81,90-91,120,140H,8,16-18,25-27,34-45,47-50,52-54H2,1-7H3,(H2,111,141)(H2,112,142)(H2,113,143)(H,121,153)(H,122,144)(H,123,160)(H,124,163)(H,125,165)(H,126,166)(H,127,152)(H,128,155)(H,129,159)(H,130,154)(H,131,164)(H,132,167)(H,133,161)(H,134,157)(H,135,158)(H,136,162)(H,137,156)(H,138,145)(H,146,147)(H,148,149)(H,150,151)(H4,114,115,118)(H4,116,117,119)/t57-,58-,68+,69-,70-,71-,72-,73+,74-,75-,76+,77-,78-,79+,80+,81+,90-,91+/m0/s1
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Genentech

Curated by ChEMBL


Assay Description
Inhibition of amino terminally biotinylated E-76 peptide binding to immobilized fVIIa


Bioorg Med Chem Lett 12: 2883-6 (2002)


Article DOI: 10.1016/s0960-894x(02)00610-8
BindingDB Entry DOI: 10.7270/Q25H7FMF
More data for this
Ligand-Target Pair
CREB-binding protein


(Homo sapiens (Human))
BDBM50269857
PNG
(CHEMBL4088793)
Show SMILES CC(=O)N1CCC(CC1)n1nc(N2CCCc3cc(-c4cnn(C)c4)c(cc23)C(F)F)c2CN(CCc12)C(C)=O
Show InChI InChI=1S/C29H35F2N7O2/c1-18(39)35-10-6-22(7-11-35)38-26-8-12-36(19(2)40)17-25(26)29(33-38)37-9-4-5-20-13-23(21-15-32-34(3)16-21)24(28(30)31)14-27(20)37/h13-16,22,28H,4-12,17H2,1-3H3
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Genentech

Curated by ChEMBL


Assay Description
Displacement of biotinylated histone H3K14 peptide ligand from human recombinant His-tagged CBP measured after 10 mins by TR-FRET assay


J Med Chem 60: 9162-9183 (2017)

More data for this
Ligand-Target Pair
CREB-binding protein


(Homo sapiens (Human))
BDBM50269849
PNG
(CHEMBL4076748)
Show SMILES CC(=O)N1CCc2c(C1)c(nn2C1CCOCC1)N1CCCc2cc(-c3cnn(C)c3)c(cc12)C(F)F
Show InChI InChI=1S/C27H32F2N6O2/c1-17(36)33-9-5-24-23(16-33)27(31-35(24)20-6-10-37-11-7-20)34-8-3-4-18-12-21(19-14-30-32(2)15-19)22(26(28)29)13-25(18)34/h12-15,20,26H,3-11,16H2,1-2H3
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Genentech

Curated by ChEMBL


Assay Description
Displacement of biotinylated histone H3K14 peptide ligand from human recombinant His-tagged CBP measured after 10 mins by TR-FRET assay


J Med Chem 60: 9162-9183 (2017)

More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM50119050
PNG
(ALCDNPRIDRWYCQFVEG peptide analogue | Biotinylated...)
Show SMILES CC[C@H](C)[C@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@@H](CSSC[C@@H](NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC1=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(C)=O
Show InChI InChI=1S/C98H142N28O28S2/c1-9-49(6)79-95(153)120-67(42-77(136)137)88(146)111-58(22-15-33-106-97(102)103)82(140)118-65(39-54-43-108-57-21-14-13-20-56(54)57)87(145)117-63(38-53-25-27-55(128)28-26-53)86(144)123-69(91(149)112-61(29-31-72(99)129)83(141)116-64(37-52-18-11-10-12-19-52)90(148)124-78(48(4)5)94(152)114-60(30-32-75(132)133)81(139)109-44-74(101)131)45-155-156-46-70(122-85(143)62(36-47(2)3)115-80(138)50(7)110-51(8)127)92(150)119-66(41-76(134)135)89(147)121-68(40-73(100)130)96(154)126-35-17-24-71(126)93(151)113-59(84(142)125-79)23-16-34-107-98(104)105/h10-14,18-21,25-28,43,47-50,58-71,78-79,108,128H,9,15-17,22-24,29-42,44-46H2,1-8H3,(H2,99,129)(H2,100,130)(H2,101,131)(H,109,139)(H,110,127)(H,111,146)(H,112,149)(H,113,151)(H,114,152)(H,115,138)(H,116,141)(H,117,145)(H,118,140)(H,119,150)(H,120,153)(H,121,147)(H,122,143)(H,123,144)(H,124,148)(H,125,142)(H,132,133)(H,134,135)(H,136,137)(H4,102,103,106)(H4,104,105,107)/t49-,50-,58+,59-,60-,61-,62-,63+,64-,65-,66+,67-,68-,69+,70+,71+,78-,79+/m0/s1
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Genentech

Curated by ChEMBL


Assay Description
Inhibition of amino terminally biotinylated E-76 peptide binding to immobilized fVIIa


Bioorg Med Chem Lett 12: 2883-6 (2002)


Article DOI: 10.1016/s0960-894x(02)00610-8
BindingDB Entry DOI: 10.7270/Q25H7FMF
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50119092
PNG
(4-Methyl-piperazine-1-carboxylic acid 4-[(S)-2-car...)
Show SMILES CN1CCN(CC1)C(=O)Oc1ccc(C[C@H](NC(=O)c2ccccc2Cl)C(O)=O)cc1
Show InChI InChI=1S/C22H24ClN3O5/c1-25-10-12-26(13-11-25)22(30)31-16-8-6-15(7-9-16)14-19(21(28)29)24-20(27)17-4-2-3-5-18(17)23/h2-9,19H,10-14H2,1H3,(H,24,27)(H,28,29)/t19-/m0/s1
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Genentech

Curated by ChEMBL


Assay Description
Inhibitory activity against alpha4-beta1 integrin (vascular cell adhesion molecule) in ELISA assay


Bioorg Med Chem Lett 12: 2913-7 (2002)


Article DOI: 10.1016/s0960-894x(02)00597-8
BindingDB Entry DOI: 10.7270/Q2X34WT2
More data for this
Ligand-Target Pair
Cyclin-C


(Homo sapiens (Human))
BDBM50265311
PNG
(4-(4-chlorophenoxy)-2-(2H-tetrazol-5-yl)thieno[2,3...)
Show SMILES Clc1ccc(Oc2cncc3sc(cc23)-c2nnn[nH]2)cc1
Show InChI InChI=1S/C14H8ClN5OS/c15-8-1-3-9(4-2-8)21-11-6-16-7-13-10(11)5-12(22-13)14-17-19-20-18-14/h1-7H,(H,17,18,19,20)
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Genentech, Inc

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant His-tagged CDK8/Cyclin C expressed in baculovirus expression system by fluorescence polarization assay


ACS Med Chem Lett 7: 223-8 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00278
BindingDB Entry DOI: 10.7270/Q29G5PPC
More data for this
Ligand-Target Pair
Cyclin-C


(Homo sapiens (Human))
BDBM50169082
PNG
(CHEMBL3805960)
Show SMILES FC(F)(F)Oc1ccc(Oc2cncc3sc(cc23)-c2nnn[nH]2)cc1
Show InChI InChI=1S/C15H8F3N5O2S/c16-15(17,18)25-9-3-1-8(2-4-9)24-11-6-19-7-13-10(11)5-12(26-13)14-20-22-23-21-14/h1-7H,(H,20,21,22,23)
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Genentech, Inc

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant His-tagged CDK8/Cyclin C expressed in baculovirus expression system by fluorescence polarization assay


ACS Med Chem Lett 7: 223-8 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00278
BindingDB Entry DOI: 10.7270/Q29G5PPC
More data for this
Ligand-Target Pair
CREB-binding protein


(Homo sapiens (Human))
BDBM50269855
PNG
(CHEMBL4061161)
Show SMILES CC(=O)N1CCc2c(C1)c(nn2C1CCS(=O)(=O)CC1)N1CCCc2cc(-c3cnn(C)c3)c(cc12)C(F)F
Show InChI InChI=1S/C27H32F2N6O3S/c1-17(36)33-9-5-24-23(16-33)27(31-35(24)20-6-10-39(37,38)11-7-20)34-8-3-4-18-12-21(19-14-30-32(2)15-19)22(26(28)29)13-25(18)34/h12-15,20,26H,3-11,16H2,1-2H3
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Genentech

Curated by ChEMBL


Assay Description
Displacement of biotinylated histone H3K14 peptide ligand from human recombinant His-tagged CBP measured after 10 mins by TR-FRET assay


J Med Chem 60: 9162-9183 (2017)

More data for this
Ligand-Target Pair
CREB-binding protein


(Homo sapiens (Human))
BDBM50269856
PNG
(CHEMBL4060566)
Show SMILES CC(=O)N1CCc2c(C1)c(nn2C1CCN(CC1)S(C)(=O)=O)N1CCCc2cc(-c3cnn(C)c3)c(cc12)C(F)F
Show InChI InChI=1S/C28H35F2N7O3S/c1-18(38)34-10-8-25-24(17-34)28(32-37(25)21-6-11-35(12-7-21)41(3,39)40)36-9-4-5-19-13-22(20-15-31-33(2)16-20)23(27(29)30)14-26(19)36/h13-16,21,27H,4-12,17H2,1-3H3
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Genentech

Curated by ChEMBL


Assay Description
Displacement of biotinylated histone H3K14 peptide ligand from human recombinant His-tagged CBP measured after 10 mins by TR-FRET assay


J Med Chem 60: 9162-9183 (2017)

More data for this
Ligand-Target Pair
Histone acetyltransferase p300/Hypoxia-inducible factor 1-alpha


(Homo sapiens (Human))
BDBM50269847
PNG
(CHEMBL4097025)
Show SMILES CNC(=O)N1CCc2c(C1)c(nn2C1CCOCC1)N1CCCc2cc(-c3cnn(C)c3)c(cc12)C(F)F
Show InChI InChI=1S/C27H33F2N7O2/c1-30-27(37)34-9-5-23-22(16-34)26(32-36(23)19-6-10-38-11-7-19)35-8-3-4-17-12-20(18-14-31-33(2)15-18)21(25(28)29)13-24(17)35/h12-15,19,25H,3-11,16H2,1-2H3,(H,30,37)
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n/an/a 1.20n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Displacement of biotinylated histone H3K14 peptide ligand from human recombinant His-tagged P300 measured after 10 mins by TR-FRET assay


J Med Chem 60: 9162-9183 (2017)

More data for this
Ligand-Target Pair
Histone acetyltransferase p300/Hypoxia-inducible factor 1-alpha


(Homo sapiens (Human))
BDBM50269849
PNG
(CHEMBL4076748)
Show SMILES CC(=O)N1CCc2c(C1)c(nn2C1CCOCC1)N1CCCc2cc(-c3cnn(C)c3)c(cc12)C(F)F
Show InChI InChI=1S/C27H32F2N6O2/c1-17(36)33-9-5-24-23(16-33)27(31-35(24)20-6-10-37-11-7-20)34-8-3-4-18-12-21(19-14-30-32(2)15-19)22(26(28)29)13-25(18)34/h12-15,20,26H,3-11,16H2,1-2H3
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n/an/a 1.30n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Displacement of biotinylated histone H3K14 peptide ligand from human recombinant His-tagged P300 measured after 10 mins by TR-FRET assay


J Med Chem 60: 9162-9183 (2017)

More data for this
Ligand-Target Pair
CREB-binding protein


(Homo sapiens (Human))
BDBM50269850
PNG
(CHEMBL4061600)
Show SMILES CC(=O)N1CCc2c(C1)c(nn2[C@H]1CCOC1)N1CCCc2cc(-c3cnn(C)c3)c(cc12)C(F)F
Show InChI InChI=1S/C26H30F2N6O2/c1-16(35)32-8-5-23-22(14-32)26(30-34(23)19-6-9-36-15-19)33-7-3-4-17-10-20(18-12-29-31(2)13-18)21(25(27)28)11-24(17)33/h10-13,19,25H,3-9,14-15H2,1-2H3/t19-/m0/s1
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Genentech

Curated by ChEMBL


Assay Description
Displacement of biotinylated histone H3K14 peptide ligand from human recombinant His-tagged CBP measured after 10 mins by TR-FRET assay


J Med Chem 60: 9162-9183 (2017)

More data for this
Ligand-Target Pair
Cyclin-C


(Homo sapiens (Human))
BDBM50169062
PNG
(CHEMBL3805194)
Show SMILES NC(=O)c1cc2c(Oc3ccc(Cl)cc3)cnc(N)c2s1
Show InChI InChI=1S/C14H10ClN3O2S/c15-7-1-3-8(4-2-7)20-10-6-18-13(16)12-9(10)5-11(21-12)14(17)19/h1-6H,(H2,16,18)(H2,17,19)
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n/an/a 1.5n/an/an/an/an/an/a



Genentech, Inc

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant His-tagged CDK8/Cyclin C expressed in baculovirus expression system by fluorescence polarization assay


ACS Med Chem Lett 7: 223-8 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00278
BindingDB Entry DOI: 10.7270/Q29G5PPC
More data for this
Ligand-Target Pair
CREB-binding protein


(Homo sapiens (Human))
BDBM50269914
PNG
(CHEMBL4083416)
Show SMILES CC(=O)N1CCc2c(C1)c(nn2[C@H]1CCOC1)N1CCCc2cc(-c3cnn(C)c3)c(cc12)C(F)(F)F
Show InChI InChI=1S/C26H29F3N6O2/c1-16(36)33-8-5-23-21(14-33)25(31-35(23)19-6-9-37-15-19)34-7-3-4-17-10-20(18-12-30-32(2)13-18)22(11-24(17)34)26(27,28)29/h10-13,19H,3-9,14-15H2,1-2H3/t19-/m0/s1
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Genentech

Curated by ChEMBL


Assay Description
Displacement of biotinylated histone H3K14 peptide ligand from human recombinant His-tagged CBP measured after 10 mins by TR-FRET assay


J Med Chem 60: 9162-9183 (2017)

More data for this
Ligand-Target Pair
CREB-binding protein


(Homo sapiens (Human))
BDBM50269907
PNG
(CHEMBL4080905)
Show SMILES CC(=O)N1CCc2c(C1)c(nn2C1CCNCC1)N1CCCc2cc(-c3cnn(C)c3)c(cc12)C(F)F
Show InChI InChI=1S/C27H33F2N7O/c1-17(37)34-11-7-24-23(16-34)27(32-36(24)20-5-8-30-9-6-20)35-10-3-4-18-12-21(19-14-31-33(2)15-19)22(26(28)29)13-25(18)35/h12-15,20,26,30H,3-11,16H2,1-2H3
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Genentech

Curated by ChEMBL


Assay Description
Displacement of biotinylated histone H3K14 peptide ligand from human recombinant His-tagged CBP measured after 10 mins by TR-FRET assay


J Med Chem 60: 9162-9183 (2017)

More data for this
Ligand-Target Pair
Cyclin-C


(Homo sapiens (Human))
BDBM50265309
PNG
(2-(2H-tetrazol-5-yl)-4-(p-tolyloxy)thieno[2,3-c]py...)
Show SMILES Cc1ccc(Oc2cncc3sc(cc23)-c2nnn[nH]2)cc1
Show InChI InChI=1S/C15H11N5OS/c1-9-2-4-10(5-3-9)21-12-7-16-8-14-11(12)6-13(22-14)15-17-19-20-18-15/h2-8H,1H3,(H,17,18,19,20)
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n/an/a 1.60n/an/an/an/an/an/a



Genentech, Inc

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant His-tagged CDK8/Cyclin C expressed in baculovirus expression system by fluorescence polarization assay


ACS Med Chem Lett 7: 223-8 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00278
BindingDB Entry DOI: 10.7270/Q29G5PPC
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM50119049
PNG
(Biotinylated E-76 peptide analogue | CHEMBL439285)
Show SMILES CC[C@H](C)[C@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@@H](CSSC[C@@H](NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC1=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NCc1cccc2ccccc12
Show InChI InChI=1S/C107H148N28O27S2/c1-8-56(6)88-104(161)129-76(48-86(144)145)97(154)120-67(28-17-39-115-106(111)112)91(148)127-74(45-62-50-118-66-27-15-14-26-65(62)66)96(153)126-72(44-59-31-33-63(136)34-32-59)95(152)132-78(100(157)121-70(35-37-81(108)137)92(149)125-73(43-58-20-10-9-11-21-58)99(156)133-87(55(4)5)103(160)123-69(36-38-84(140)141)90(147)119-51-83(110)139)52-163-164-53-79(131-94(151)71(42-54(2)3)124-89(146)57(7)117-49-61-24-16-23-60-22-12-13-25-64(60)61)101(158)128-75(47-85(142)143)98(155)130-77(46-82(109)138)105(162)135-41-19-30-80(135)102(159)122-68(93(150)134-88)29-18-40-116-107(113)114/h9-16,20-27,31-34,50,54-57,67-80,87-88,117-118,136H,8,17-19,28-30,35-49,51-53H2,1-7H3,(H2,108,137)(H2,109,138)(H2,110,139)(H,119,147)(H,120,154)(H,121,157)(H,122,159)(H,123,160)(H,124,146)(H,125,149)(H,126,153)(H,127,148)(H,128,158)(H,129,161)(H,130,155)(H,131,151)(H,132,152)(H,133,156)(H,134,150)(H,140,141)(H,142,143)(H,144,145)(H4,111,112,115)(H4,113,114,116)/t56-,57-,67+,68-,69-,70-,71-,72+,73-,74-,75+,76-,77-,78+,79+,80+,87-,88+/m0/s1
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Genentech

Curated by ChEMBL


Assay Description
Inhibition of amino terminally biotinylated E-76 peptide binding to immobilized fVIIa


Bioorg Med Chem Lett 12: 2883-6 (2002)


Article DOI: 10.1016/s0960-894x(02)00610-8
BindingDB Entry DOI: 10.7270/Q25H7FMF
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM50119048
PNG
(Biotinylated E-76 peptide analogue | CHEMBL437872)
Show SMILES CC[C@H](C)[C@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@@H](CSSC[C@@H](NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC1=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)Nc1cccc(C)c1
Show InChI InChI=1S/C104H147N29O28S2/c1-9-54(7)84-100(159)127-72(46-82(142)143)93(152)118-63(25-16-36-112-102(108)109)87(146)125-70(43-58-47-114-62-24-14-13-23-61(58)62)92(151)124-68(42-57-28-30-60(134)31-29-57)91(150)130-74(96(155)119-66(32-34-77(105)135)88(147)123-69(41-56-20-11-10-12-21-56)95(154)131-83(52(4)5)99(158)121-65(33-35-80(138)139)86(145)115-48-79(107)137)49-162-163-50-75(129-90(149)67(39-51(2)3)122-85(144)55(8)116-104(161)117-59-22-15-19-53(6)40-59)97(156)126-71(45-81(140)141)94(153)128-73(44-78(106)136)101(160)133-38-18-27-76(133)98(157)120-64(89(148)132-84)26-17-37-113-103(110)111/h10-15,19-24,28-31,40,47,51-52,54-55,63-76,83-84,114,134H,9,16-18,25-27,32-39,41-46,48-50H2,1-8H3,(H2,105,135)(H2,106,136)(H2,107,137)(H,115,145)(H,118,152)(H,119,155)(H,120,157)(H,121,158)(H,122,144)(H,123,147)(H,124,151)(H,125,146)(H,126,156)(H,127,159)(H,128,153)(H,129,149)(H,130,150)(H,131,154)(H,132,148)(H,138,139)(H,140,141)(H,142,143)(H4,108,109,112)(H4,110,111,113)(H2,116,117,161)/t54-,55-,63+,64-,65-,66-,67-,68+,69-,70-,71+,72-,73-,74+,75+,76+,83-,84+/m0/s1
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Genentech

Curated by ChEMBL


Assay Description
Inhibition of amino terminally biotinylated E-76 peptide binding to immobilized fVIIa


Bioorg Med Chem Lett 12: 2883-6 (2002)


Article DOI: 10.1016/s0960-894x(02)00610-8
BindingDB Entry DOI: 10.7270/Q25H7FMF
More data for this
Ligand-Target Pair
Thrombin and coagulation factor VII


(Homo sapiens (Human))
BDBM50127212
PNG
(ALCDNPRIDRWYCQFVEG peptide analogue | CHEMBL237233...)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(O)=O)NC1=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CCCCCOP(O)(=O)Oc1ccc2ccccc2c1
Show InChI InChI=1S/C112H157N28O32PS2/c1-8-60(6)93-109(167)134-80(53-91(150)151)102(160)125-71(28-19-42-120-111(116)117)96(154)132-78(50-66-54-122-70-27-17-16-26-69(66)70)101(159)131-76(48-63-32-35-67(141)36-33-63)100(158)137-82(105(163)126-74(38-40-85(113)142)97(155)130-77(47-62-22-11-9-12-23-62)104(162)138-92(59(4)5)108(166)128-73(39-41-89(146)147)95(153)123-55-87(115)144)56-174-175-57-83(136-99(157)75(46-58(2)3)129-94(152)61(7)124-88(145)31-13-10-18-45-171-173(169,170)172-68-37-34-64-24-14-15-25-65(64)49-68)106(164)133-79(52-90(148)149)103(161)135-81(51-86(114)143)110(168)140-44-21-30-84(140)107(165)127-72(98(156)139-93)29-20-43-121-112(118)119/h9,11-12,14-17,22-27,32-37,49,54,58-61,71-84,92-93,122,141H,8,10,13,18-21,28-31,38-48,50-53,55-57H2,1-7H3,(H2,113,142)(H2,114,143)(H2,115,144)(H,123,153)(H,124,145)(H,125,160)(H,126,163)(H,127,165)(H,128,166)(H,129,152)(H,130,155)(H,131,159)(H,132,154)(H,133,164)(H,134,167)(H,135,161)(H,136,157)(H,137,158)(H,138,162)(H,139,156)(H,146,147)(H,148,149)(H,150,151)(H,169,170)(H4,116,117,120)(H4,118,119,121)/t60-,61-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,92-,93-/m0/s1
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Genentech

Curated by ChEMBL


Assay Description
Inhibitory activity for the compound against coagulation factor VIIa in presence of 1% rabbit serum albumin


Bioorg Med Chem Lett 13: 1513-5 (2003)


Article DOI: 10.1016/s0960-894x(03)00209-9
BindingDB Entry DOI: 10.7270/Q20G3JJC
More data for this
Ligand-Target Pair
CREB-binding protein


(Homo sapiens (Human))
BDBM50269906
PNG
(CHEMBL4098938)
Show SMILES CN1CCC(CC1)n1nc(N2CCCc3cc(-c4cnn(C)c4)c(cc23)C(F)F)c2CN(CCc12)C(C)=O
Show InChI InChI=1S/C28H35F2N7O/c1-18(38)35-12-8-25-24(17-35)28(32-37(25)21-6-10-33(2)11-7-21)36-9-4-5-19-13-22(20-15-31-34(3)16-20)23(27(29)30)14-26(19)36/h13-16,21,27H,4-12,17H2,1-3H3
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Genentech

Curated by ChEMBL


Assay Description
Displacement of biotinylated histone H3K14 peptide ligand from human recombinant His-tagged CBP measured after 10 mins by TR-FRET assay


J Med Chem 60: 9162-9183 (2017)

More data for this
Ligand-Target Pair
Thrombin and coagulation factor VII


(Homo sapiens (Human))
BDBM50127214
PNG
(ALCDNPRIDRWYCQFVEG peptide analogue | CHEMBL237233...)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(O)=O)NC1=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CCCCCOP(O)(=O)OCCCCCc1ccccc1
Show InChI InChI=1S/C113H165N28O32PS2/c1-8-63(6)94-110(168)135-81(56-92(151)152)103(161)126-72(33-23-45-121-112(117)118)97(155)133-79(53-68-57-123-71-32-20-19-31-70(68)71)102(160)132-77(52-67-37-39-69(142)40-38-67)101(159)138-83(106(164)127-75(41-43-86(114)143)98(156)131-78(51-66-29-15-10-16-30-66)105(163)139-93(62(4)5)109(167)129-74(42-44-90(147)148)96(154)124-58-88(116)145)59-175-176-60-84(137-100(158)76(50-61(2)3)130-95(153)64(7)125-89(146)36-18-12-22-49-173-174(170,171)172-48-21-11-17-28-65-26-13-9-14-27-65)107(165)134-80(55-91(149)150)104(162)136-82(54-87(115)144)111(169)141-47-25-35-85(141)108(166)128-73(99(157)140-94)34-24-46-122-113(119)120/h9-10,13-16,19-20,26-27,29-32,37-40,57,61-64,72-85,93-94,123,142H,8,11-12,17-18,21-25,28,33-36,41-56,58-60H2,1-7H3,(H2,114,143)(H2,115,144)(H2,116,145)(H,124,154)(H,125,146)(H,126,161)(H,127,164)(H,128,166)(H,129,167)(H,130,153)(H,131,156)(H,132,160)(H,133,155)(H,134,165)(H,135,168)(H,136,162)(H,137,158)(H,138,159)(H,139,163)(H,140,157)(H,147,148)(H,149,150)(H,151,152)(H,170,171)(H4,117,118,121)(H4,119,120,122)/t63-,64-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,93-,94-/m0/s1
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Genentech

Curated by ChEMBL


Assay Description
Inhibitory activity for the compound against coagulation factor VIIa in presence of 1% rabbit serum albumin


Bioorg Med Chem Lett 13: 1513-5 (2003)


Article DOI: 10.1016/s0960-894x(03)00209-9
BindingDB Entry DOI: 10.7270/Q20G3JJC
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50108219
PNG
((5S,8R,13R)-8-[(S)-2-Acetylamino-3-(4-hydroxy-phen...)
Show SMILES CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(O)=O)NC1=O)C(O)=O
Show InChI InChI=1S/C26H33N5O10S2/c1-13(32)27-16(9-14-4-6-15(33)7-5-14)22(36)29-18-11-42-43-12-19(26(40)41)30-24(38)20-3-2-8-31(20)25(39)17(10-21(34)35)28-23(18)37/h4-7,16-20,33H,2-3,8-12H2,1H3,(H,27,32)(H,28,37)(H,29,36)(H,30,38)(H,34,35)(H,40,41)/t16-,17-,18-,19-,20-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibitory activity against alpha4-beta1 integrin (vascular cell adhesion molecule) in ELISA assay


Bioorg Med Chem Lett 12: 2913-7 (2002)


Article DOI: 10.1016/s0960-894x(02)00597-8
BindingDB Entry DOI: 10.7270/Q2X34WT2
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM50127212
PNG
(ALCDNPRIDRWYCQFVEG peptide analogue | CHEMBL237233...)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(O)=O)NC1=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CCCCCOP(O)(=O)Oc1ccc2ccccc2c1
Show InChI InChI=1S/C112H157N28O32PS2/c1-8-60(6)93-109(167)134-80(53-91(150)151)102(160)125-71(28-19-42-120-111(116)117)96(154)132-78(50-66-54-122-70-27-17-16-26-69(66)70)101(159)131-76(48-63-32-35-67(141)36-33-63)100(158)137-82(105(163)126-74(38-40-85(113)142)97(155)130-77(47-62-22-11-9-12-23-62)104(162)138-92(59(4)5)108(166)128-73(39-41-89(146)147)95(153)123-55-87(115)144)56-174-175-57-83(136-99(157)75(46-58(2)3)129-94(152)61(7)124-88(145)31-13-10-18-45-171-173(169,170)172-68-37-34-64-24-14-15-25-65(64)49-68)106(164)133-79(52-90(148)149)103(161)135-81(51-86(114)143)110(168)140-44-21-30-84(140)107(165)127-72(98(156)139-93)29-20-43-121-112(118)119/h9,11-12,14-17,22-27,32-37,49,54,58-61,71-84,92-93,122,141H,8,10,13,18-21,28-31,38-48,50-53,55-57H2,1-7H3,(H2,113,142)(H2,114,143)(H2,115,144)(H,123,153)(H,124,145)(H,125,160)(H,126,163)(H,127,165)(H,128,166)(H,129,152)(H,130,155)(H,131,159)(H,132,154)(H,133,164)(H,134,167)(H,135,161)(H,136,157)(H,137,158)(H,138,162)(H,139,156)(H,146,147)(H,148,149)(H,150,151)(H,169,170)(H4,116,117,120)(H4,118,119,121)/t60-,61-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,92-,93-/m0/s1
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Genentech

Curated by ChEMBL


Assay Description
Inhibitory activity for the compound against coagulation factor VIIa in presence of 1% human serum albumin


Bioorg Med Chem Lett 13: 1513-5 (2003)


Article DOI: 10.1016/s0960-894x(03)00209-9
BindingDB Entry DOI: 10.7270/Q20G3JJC
More data for this
Ligand-Target Pair
Cyclin-C


(Homo sapiens (Human))
BDBM50169080
PNG
(CHEMBL3806173)
Show SMILES CC(=O)Nc1ccc(Oc2cncc3sc(cc23)-c2nnn[nH]2)cc1
Show InChI InChI=1S/C16H12N6O2S/c1-9(23)18-10-2-4-11(5-3-10)24-13-7-17-8-15-12(13)6-14(25-15)16-19-21-22-20-16/h2-8H,1H3,(H,18,23)(H,19,20,21,22)
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n/an/a 2n/an/an/an/an/an/a



Genentech, Inc

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant His-tagged CDK8/Cyclin C expressed in baculovirus expression system by fluorescence polarization assay


ACS Med Chem Lett 7: 223-8 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00278
BindingDB Entry DOI: 10.7270/Q29G5PPC
More data for this
Ligand-Target Pair
CREB-binding protein


(Homo sapiens (Human))
BDBM50250892
PNG
(CHEMBL4061254)
Show SMILES CNC(=O)c1c[nH]c2c(nc(cc12)N1CCCc2cc(-c3cnn(C)c3)c(cc12)C(F)F)C(C)C
Show InChI InChI=1S/C26H28F2N6O/c1-14(2)23-24-18(20(12-30-24)26(35)29-3)10-22(32-23)34-7-5-6-15-8-17(16-11-31-33(4)13-16)19(25(27)28)9-21(15)34/h8-14,25,30H,5-7H2,1-4H3,(H,29,35)
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n/an/a 2.20n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of His tagged recombinant CBP (unknown origin) by TR-FRET assay


J Med Chem 60: 10151-10171 (2017)

More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM50127214
PNG
(ALCDNPRIDRWYCQFVEG peptide analogue | CHEMBL237233...)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(O)=O)NC1=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CCCCCOP(O)(=O)OCCCCCc1ccccc1
Show InChI InChI=1S/C113H165N28O32PS2/c1-8-63(6)94-110(168)135-81(56-92(151)152)103(161)126-72(33-23-45-121-112(117)118)97(155)133-79(53-68-57-123-71-32-20-19-31-70(68)71)102(160)132-77(52-67-37-39-69(142)40-38-67)101(159)138-83(106(164)127-75(41-43-86(114)143)98(156)131-78(51-66-29-15-10-16-30-66)105(163)139-93(62(4)5)109(167)129-74(42-44-90(147)148)96(154)124-58-88(116)145)59-175-176-60-84(137-100(158)76(50-61(2)3)130-95(153)64(7)125-89(146)36-18-12-22-49-173-174(170,171)172-48-21-11-17-28-65-26-13-9-14-27-65)107(165)134-80(55-91(149)150)104(162)136-82(54-87(115)144)111(169)141-47-25-35-85(141)108(166)128-73(99(157)140-94)34-24-46-122-113(119)120/h9-10,13-16,19-20,26-27,29-32,37-40,57,61-64,72-85,93-94,123,142H,8,11-12,17-18,21-25,28,33-36,41-56,58-60H2,1-7H3,(H2,114,143)(H2,115,144)(H2,116,145)(H,124,154)(H,125,146)(H,126,161)(H,127,164)(H,128,166)(H,129,167)(H,130,153)(H,131,156)(H,132,160)(H,133,155)(H,134,165)(H,135,168)(H,136,162)(H,137,158)(H,138,159)(H,139,163)(H,140,157)(H,147,148)(H,149,150)(H,151,152)(H,170,171)(H4,117,118,121)(H4,119,120,122)/t63-,64-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,93-,94-/m0/s1
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Genentech

Curated by ChEMBL


Assay Description
Inhibitory activity for the compound against coagulation factor VIIa in presence of 1% human serum albumin


Bioorg Med Chem Lett 13: 1513-5 (2003)


Article DOI: 10.1016/s0960-894x(03)00209-9
BindingDB Entry DOI: 10.7270/Q20G3JJC
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM50119057
PNG
(ALCDNPRIDRWYCQFVEG peptide analogue | Biotinylated...)
Show SMILES CC[C@H](C)[C@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@@H](CSSC[C@@H](NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC1=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CCC(=O)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C110H151N29O31S3/c1-8-57(6)91-107(167)132-77(50-89(150)151)100(160)123-68(25-16-40-118-109(114)115)94(154)130-75(47-63-51-120-67-24-15-14-23-66(63)67)99(159)129-73(45-60-28-31-64(140)32-29-60)98(158)135-79(103(163)124-71(34-36-82(111)141)95(155)128-74(44-59-19-10-9-11-20-59)102(162)136-90(56(4)5)106(166)126-70(35-39-87(146)147)93(153)121-52-84(113)143)53-171-172-54-80(134-97(157)72(43-55(2)3)127-92(152)58(7)122-85(144)37-38-86(145)138-173(169,170)65-33-30-61-21-12-13-22-62(61)46-65)104(164)131-76(49-88(148)149)101(161)133-78(48-83(112)142)108(168)139-42-18-27-81(139)105(165)125-69(96(156)137-91)26-17-41-119-110(116)117/h9-15,19-24,28-33,46,51,55-58,68-81,90-91,120,140H,8,16-18,25-27,34-45,47-50,52-54H2,1-7H3,(H2,111,141)(H2,112,142)(H2,113,143)(H,121,153)(H,122,144)(H,123,160)(H,124,163)(H,125,165)(H,126,166)(H,127,152)(H,128,155)(H,129,159)(H,130,154)(H,131,164)(H,132,167)(H,133,161)(H,134,157)(H,135,158)(H,136,162)(H,137,156)(H,138,145)(H,146,147)(H,148,149)(H,150,151)(H4,114,115,118)(H4,116,117,119)/t57-,58-,68+,69-,70-,71-,72-,73+,74-,75-,76+,77-,78-,79+,80+,81+,90-,91+/m0/s1
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Genentech

Curated by ChEMBL


Assay Description
Inhibitory activity for the compound against coagulation factor VIIa in presence of 1% human serum albumin


Bioorg Med Chem Lett 13: 1513-5 (2003)


Article DOI: 10.1016/s0960-894x(03)00209-9
BindingDB Entry DOI: 10.7270/Q20G3JJC
More data for this
Ligand-Target Pair
Cyclin-C


(Homo sapiens (Human))
BDBM50169078
PNG
(CHEMBL3804919)
Show SMILES OC(=O)c1cc2c(Oc3ccc(Cl)cc3)cncc2s1
Show InChI InChI=1S/C14H8ClNO3S/c15-8-1-3-9(4-2-8)19-11-6-16-7-13-10(11)5-12(20-13)14(17)18/h1-7H,(H,17,18)
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n/an/a 2.80n/an/an/an/an/an/a



Genentech, Inc

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant His-tagged CDK8/Cyclin C expressed in baculovirus expression system by fluorescence polarization assay


ACS Med Chem Lett 7: 223-8 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00278
BindingDB Entry DOI: 10.7270/Q29G5PPC
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM50119055
PNG
(Biotinylated E-76 peptide analogue | CHEMBL414777)
Show SMILES CC[C@H](C)[C@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@@H](CSSC[C@@H](NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC1=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)c1ccc2ccccc2n1
Show InChI InChI=1S/C106H145N29O28S2/c1-8-54(6)86-103(162)129-74(47-84(144)145)96(155)120-64(25-16-38-114-105(110)111)90(149)127-72(44-59-48-116-63-24-15-13-22-61(59)63)95(154)126-70(43-57-28-31-60(136)32-29-57)94(153)132-76(99(158)121-68(34-36-79(107)137)91(150)125-71(42-56-19-10-9-11-20-56)98(157)133-85(53(4)5)102(161)123-66(35-37-82(140)141)88(147)117-49-81(109)139)50-164-165-51-77(131-93(152)69(41-52(2)3)124-87(146)55(7)118-89(148)67-33-30-58-21-12-14-23-62(58)119-67)100(159)128-73(46-83(142)143)97(156)130-75(45-80(108)138)104(163)135-40-18-27-78(135)101(160)122-65(92(151)134-86)26-17-39-115-106(112)113/h9-15,19-24,28-33,48,52-55,64-66,68-78,85-86,116,136H,8,16-18,25-27,34-47,49-51H2,1-7H3,(H2,107,137)(H2,108,138)(H2,109,139)(H,117,147)(H,118,148)(H,120,155)(H,121,158)(H,122,160)(H,123,161)(H,124,146)(H,125,150)(H,126,154)(H,127,149)(H,128,159)(H,129,162)(H,130,156)(H,131,152)(H,132,153)(H,133,157)(H,134,151)(H,140,141)(H,142,143)(H,144,145)(H4,110,111,114)(H4,112,113,115)/t54-,55-,64+,65-,66-,68-,69-,70+,71-,72-,73+,74-,75-,76+,77+,78+,85-,86+/m0/s1
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n/an/a 2.90n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of amino terminally biotinylated E-76 peptide binding to immobilized fVIIa


Bioorg Med Chem Lett 12: 2883-6 (2002)


Article DOI: 10.1016/s0960-894x(02)00610-8
BindingDB Entry DOI: 10.7270/Q25H7FMF
More data for this
Ligand-Target Pair
Cyclin-C


(Homo sapiens (Human))
BDBM50264866
PNG
(4'-(2-(2H-tetrazol-5-yl)thieno[2,3-c]pyridin-4-ylo...)
Show SMILES NC(=O)c1ccc(cc1)-c1ccc(Oc2cncc3sc(cc23)-c2nnn[nH]2)cc1
Show InChI InChI=1S/C21H14N6O2S/c22-20(28)14-3-1-12(2-4-14)13-5-7-15(8-6-13)29-17-10-23-11-19-16(17)9-18(30-19)21-24-26-27-25-21/h1-11H,(H2,22,28)(H,24,25,26,27)
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n/an/a 3n/an/an/an/an/an/a



Genentech, Inc

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant His-tagged CDK8/Cyclin C expressed in baculovirus expression system by fluorescence polarization assay


ACS Med Chem Lett 7: 223-8 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00278
BindingDB Entry DOI: 10.7270/Q29G5PPC
More data for this
Ligand-Target Pair
CREB-binding protein


(Homo sapiens (Human))
BDBM50269908
PNG
(CHEMBL4091202)
Show SMILES CC(=O)N1CCc2c(C1)c(nn2C1CCCCC1)N1CCCc2cc(-c3cnn(C)c3)c(cc12)C(F)F
Show InChI InChI=1S/C28H34F2N6O/c1-18(37)34-12-10-25-24(17-34)28(32-36(25)21-8-4-3-5-9-21)35-11-6-7-19-13-22(20-15-31-33(2)16-20)23(27(29)30)14-26(19)35/h13-16,21,27H,3-12,17H2,1-2H3
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n/an/a 3.10n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Displacement of biotinylated histone H3K14 peptide ligand from human recombinant His-tagged CBP measured after 10 mins by TR-FRET assay


J Med Chem 60: 9162-9183 (2017)

More data for this
Ligand-Target Pair
CREB-binding protein


(Homo sapiens (Human))
BDBM50250880
PNG
(CHEMBL4068116)
Show SMILES C[C@@H]1CC(=O)Nc2cccc(N3CCCc4cc(-c5cnn(C)c5)c(cc34)C(F)F)c2N1
Show InChI InChI=1/C24H25F2N5O/c1-14-9-22(32)29-19-6-3-7-20(23(19)28-14)31-8-4-5-15-10-17(16-12-27-30(2)13-16)18(24(25)26)11-21(15)31/h3,6-7,10-14,24,28H,4-5,8-9H2,1-2H3,(H,29,32)/t14-/s2
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Genentech

Curated by ChEMBL


Assay Description
Inhibition of His tagged recombinant CBP (unknown origin) by TR-FRET assay


J Med Chem 60: 10151-10171 (2017)

More data for this
Ligand-Target Pair
Thrombin and coagulation factor VII


(Homo sapiens (Human))
BDBM50127213
PNG
(ALCDNPRIDRWYCQFVEG peptide analogue | CHEMBL237234...)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(O)=O)NC1=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CCCCCOP(O)(=O)OC1CCC(CC1)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C120H169N28O32PS2/c1-8-67(6)100-116(175)142-87(60-98(158)159)109(168)133-78(34-23-50-128-118(124)125)103(162)140-85(57-71-61-130-77-33-21-20-32-76(71)77)108(167)139-83(56-70-38-40-74(149)41-39-70)107(166)145-89(112(171)134-81(42-44-92(121)150)104(163)138-84(55-69-26-13-9-14-27-69)111(170)146-99(66(4)5)115(174)136-80(43-45-96(154)155)102(161)131-62-94(123)152)63-182-183-64-90(113(172)141-86(59-97(156)157)110(169)143-88(58-93(122)151)117(176)148-52-25-36-91(148)114(173)135-79(105(164)147-100)35-24-51-129-119(126)127)144-106(165)82(54-65(2)3)137-101(160)68(7)132-95(153)37-19-12-22-53-179-181(177,178)180-75-46-48-120(49-47-75,72-28-15-10-16-29-72)73-30-17-11-18-31-73/h9-11,13-18,20-21,26-33,38-41,61,65-68,75,78-91,99-100,130,149H,8,12,19,22-25,34-37,42-60,62-64H2,1-7H3,(H2,121,150)(H2,122,151)(H2,123,152)(H,131,161)(H,132,153)(H,133,168)(H,134,171)(H,135,173)(H,136,174)(H,137,160)(H,138,163)(H,139,167)(H,140,162)(H,141,172)(H,142,175)(H,143,169)(H,144,165)(H,145,166)(H,146,170)(H,147,164)(H,154,155)(H,156,157)(H,158,159)(H,177,178)(H4,124,125,128)(H4,126,127,129)/t67-,68-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,99-,100-/m0/s1
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n/an/a 3.40n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibitory activity for the compound against coagulation factor VIIa in presence of 1% rabbit serum albumin


Bioorg Med Chem Lett 13: 1513-5 (2003)


Article DOI: 10.1016/s0960-894x(03)00209-9
BindingDB Entry DOI: 10.7270/Q20G3JJC
More data for this
Ligand-Target Pair
CREB-binding protein


(Homo sapiens (Human))
BDBM50250911
PNG
(CHEMBL4095153)
Show SMILES Cn1cc(cn1)-c1cc2CCCN(c3cc(N4CCOCC4)c4n(C)c(=O)n(C)c4c3)c2cc1C(F)F
Show InChI InChI=1S/C27H30F2N6O2/c1-31-16-18(15-30-31)20-11-17-5-4-6-35(22(17)14-21(20)26(28)29)19-12-23-25(33(3)27(36)32(23)2)24(13-19)34-7-9-37-10-8-34/h11-16,26H,4-10H2,1-3H3
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n/an/a 3.60n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of His tagged recombinant CBP (unknown origin) by TR-FRET assay


J Med Chem 60: 10151-10171 (2017)

More data for this
Ligand-Target Pair
Thrombin and coagulation factor VII


(Homo sapiens (Human))
BDBM50119057
PNG
(ALCDNPRIDRWYCQFVEG peptide analogue | Biotinylated...)
Show SMILES CC[C@H](C)[C@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@@H](CSSC[C@@H](NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC1=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CCC(=O)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C110H151N29O31S3/c1-8-57(6)91-107(167)132-77(50-89(150)151)100(160)123-68(25-16-40-118-109(114)115)94(154)130-75(47-63-51-120-67-24-15-14-23-66(63)67)99(159)129-73(45-60-28-31-64(140)32-29-60)98(158)135-79(103(163)124-71(34-36-82(111)141)95(155)128-74(44-59-19-10-9-11-20-59)102(162)136-90(56(4)5)106(166)126-70(35-39-87(146)147)93(153)121-52-84(113)143)53-171-172-54-80(134-97(157)72(43-55(2)3)127-92(152)58(7)122-85(144)37-38-86(145)138-173(169,170)65-33-30-61-21-12-13-22-62(61)46-65)104(164)131-76(49-88(148)149)101(161)133-78(48-83(112)142)108(168)139-42-18-27-81(139)105(165)125-69(96(156)137-91)26-17-41-119-110(116)117/h9-15,19-24,28-33,46,51,55-58,68-81,90-91,120,140H,8,16-18,25-27,34-45,47-50,52-54H2,1-7H3,(H2,111,141)(H2,112,142)(H2,113,143)(H,121,153)(H,122,144)(H,123,160)(H,124,163)(H,125,165)(H,126,166)(H,127,152)(H,128,155)(H,129,159)(H,130,154)(H,131,164)(H,132,167)(H,133,161)(H,134,157)(H,135,158)(H,136,162)(H,137,156)(H,138,145)(H,146,147)(H,148,149)(H,150,151)(H4,114,115,118)(H4,116,117,119)/t57-,58-,68+,69-,70-,71-,72-,73+,74-,75-,76+,77-,78-,79+,80+,81+,90-,91+/m0/s1
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Genentech

Curated by ChEMBL


Assay Description
Inhibitory activity for the compound against coagulation factor VIIa in presence of 1% rabbit serum albumin


Bioorg Med Chem Lett 13: 1513-5 (2003)


Article DOI: 10.1016/s0960-894x(03)00209-9
BindingDB Entry DOI: 10.7270/Q20G3JJC
More data for this
Ligand-Target Pair
Thrombin and coagulation factor VII


(Homo sapiens (Human))
BDBM50127213
PNG
(ALCDNPRIDRWYCQFVEG peptide analogue | CHEMBL237234...)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(O)=O)NC1=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CCCCCOP(O)(=O)OC1CCC(CC1)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C120H169N28O32PS2/c1-8-67(6)100-116(175)142-87(60-98(158)159)109(168)133-78(34-23-50-128-118(124)125)103(162)140-85(57-71-61-130-77-33-21-20-32-76(71)77)108(167)139-83(56-70-38-40-74(149)41-39-70)107(166)145-89(112(171)134-81(42-44-92(121)150)104(163)138-84(55-69-26-13-9-14-27-69)111(170)146-99(66(4)5)115(174)136-80(43-45-96(154)155)102(161)131-62-94(123)152)63-182-183-64-90(113(172)141-86(59-97(156)157)110(169)143-88(58-93(122)151)117(176)148-52-25-36-91(148)114(173)135-79(105(164)147-100)35-24-51-129-119(126)127)144-106(165)82(54-65(2)3)137-101(160)68(7)132-95(153)37-19-12-22-53-179-181(177,178)180-75-46-48-120(49-47-75,72-28-15-10-16-29-72)73-30-17-11-18-31-73/h9-11,13-18,20-21,26-33,38-41,61,65-68,75,78-91,99-100,130,149H,8,12,19,22-25,34-37,42-60,62-64H2,1-7H3,(H2,121,150)(H2,122,151)(H2,123,152)(H,131,161)(H,132,153)(H,133,168)(H,134,171)(H,135,173)(H,136,174)(H,137,160)(H,138,163)(H,139,167)(H,140,162)(H,141,172)(H,142,175)(H,143,169)(H,144,165)(H,145,166)(H,146,170)(H,147,164)(H,154,155)(H,156,157)(H,158,159)(H,177,178)(H4,124,125,128)(H4,126,127,129)/t67-,68-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,99-,100-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibitory activity for the compound against coagulation factor VIIa in presence of 1% ovalbumin


Bioorg Med Chem Lett 13: 1513-5 (2003)


Article DOI: 10.1016/s0960-894x(03)00209-9
BindingDB Entry DOI: 10.7270/Q20G3JJC
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM50119056
PNG
(Biotinylated E-76 peptide analogue | CHEMBL439444)
Show SMILES CC[C@H](C)[C@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@@H](CSSC[C@@H](NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC1=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C109H148N28O28S2/c1-8-57(6)89-106(164)131-77(50-87(146)147)99(157)122-68(26-17-41-117-108(113)114)93(151)129-75(47-64-51-119-67-25-16-15-24-66(64)67)98(156)128-73(46-60-29-35-65(138)36-30-60)97(155)134-79(102(160)123-71(37-39-82(110)139)94(152)127-74(45-59-20-11-9-12-21-59)101(159)135-88(56(4)5)105(163)125-70(38-40-85(142)143)92(150)120-52-84(112)141)53-166-167-54-80(133-96(154)72(44-55(2)3)126-90(148)58(7)121-91(149)63-33-31-62(32-34-63)61-22-13-10-14-23-61)103(161)130-76(49-86(144)145)100(158)132-78(48-83(111)140)107(165)137-43-19-28-81(137)104(162)124-69(95(153)136-89)27-18-42-118-109(115)116/h9-16,20-25,29-36,51,55-58,68-81,88-89,119,138H,8,17-19,26-28,37-50,52-54H2,1-7H3,(H2,110,139)(H2,111,140)(H2,112,141)(H,120,150)(H,121,149)(H,122,157)(H,123,160)(H,124,162)(H,125,163)(H,126,148)(H,127,152)(H,128,156)(H,129,151)(H,130,161)(H,131,164)(H,132,158)(H,133,154)(H,134,155)(H,135,159)(H,136,153)(H,142,143)(H,144,145)(H,146,147)(H4,113,114,117)(H4,115,116,118)/t57-,58-,68+,69-,70-,71-,72-,73+,74-,75-,76+,77-,78-,79+,80+,81+,88-,89+/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of amino terminally biotinylated E-76 peptide binding to immobilized fVIIa


Bioorg Med Chem Lett 12: 2883-6 (2002)


Article DOI: 10.1016/s0960-894x(02)00610-8
BindingDB Entry DOI: 10.7270/Q25H7FMF
More data for this
Ligand-Target Pair
CREB-binding protein


(Homo sapiens (Human))
BDBM50269909
PNG
(CHEMBL4099857)
Show SMILES CC(=O)N1CCc2c(C1)c(nn2[C@H]1CCOC1)N1CCCc2cc(-c3cnn(C)c3)c(Cl)cc12
Show InChI InChI=1S/C25H29ClN6O2/c1-16(33)30-8-5-23-21(14-30)25(28-32(23)19-6-9-34-15-19)31-7-3-4-17-10-20(22(26)11-24(17)31)18-12-27-29(2)13-18/h10-13,19H,3-9,14-15H2,1-2H3/t19-/m0/s1
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n/an/a 4.30n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Displacement of biotinylated histone H3K14 peptide ligand from human recombinant His-tagged CBP measured after 10 mins by TR-FRET assay


J Med Chem 60: 9162-9183 (2017)

More data for this
Ligand-Target Pair
Cyclin-C


(Homo sapiens (Human))
BDBM50169079
PNG
(CHEMBL3805857)
Show SMILES NC(=O)c1ccc(Oc2cncc3sc(cc23)-c2nnn[nH]2)cc1
Show InChI InChI=1S/C15H10N6O2S/c16-14(22)8-1-3-9(4-2-8)23-11-6-17-7-13-10(11)5-12(24-13)15-18-20-21-19-15/h1-7H,(H2,16,22)(H,18,19,20,21)
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n/an/a 4.40n/an/an/an/an/an/a



Genentech, Inc

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant His-tagged CDK8/Cyclin C expressed in baculovirus expression system by fluorescence polarization assay


ACS Med Chem Lett 7: 223-8 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00278
BindingDB Entry DOI: 10.7270/Q29G5PPC
More data for this
Ligand-Target Pair
CREB-binding protein


(Homo sapiens (Human))
BDBM50269852
PNG
(CHEMBL4062259)
Show SMILES CC(=O)N1CCc2c(C1)c(nn2[C@H]1CCOC1)N1CCCc2cc(-c3cnn(C)c3)c(C)cc12
Show InChI InChI=1S/C26H32N6O2/c1-17-11-25-19(12-22(17)20-13-27-29(3)14-20)5-4-8-31(25)26-23-15-30(18(2)33)9-6-24(23)32(28-26)21-7-10-34-16-21/h11-14,21H,4-10,15-16H2,1-3H3/t21-/m0/s1
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Genentech

Curated by ChEMBL


Assay Description
Displacement of biotinylated histone H3K14 peptide ligand from human recombinant His-tagged CBP measured after 10 mins by TR-FRET assay


J Med Chem 60: 9162-9183 (2017)

More data for this
Ligand-Target Pair
CREB-binding protein


(Homo sapiens (Human))
BDBM50269851
PNG
(CHEMBL4072979)
Show SMILES COc1cc2N(CCCc2cc1-c1cnn(C)c1)c1nn([C@H]2CCOC2)c2CCN(Cc12)C(C)=O
Show InChI InChI=1S/C26H32N6O3/c1-17(33)30-9-6-23-22(15-30)26(28-32(23)20-7-10-35-16-20)31-8-4-5-18-11-21(19-13-27-29(2)14-19)25(34-3)12-24(18)31/h11-14,20H,4-10,15-16H2,1-3H3/t20-/m0/s1
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Genentech

Curated by ChEMBL


Assay Description
Displacement of biotinylated histone H3K14 peptide ligand from human recombinant His-tagged CBP measured after 10 mins by TR-FRET assay


J Med Chem 60: 9162-9183 (2017)

More data for this
Ligand-Target Pair
CREB-binding protein


(Homo sapiens (Human))
BDBM50250913
PNG
(CHEMBL4073812)
Show SMILES CNC(=O)c1c[nH]c2cnc(cc12)N1CCCc2cc(-c3cnn(C)c3)c(cc12)C(F)F
Show InChI InChI=1S/C23H22F2N6O/c1-26-23(32)18-10-27-19-11-28-21(8-16(18)19)31-5-3-4-13-6-15(14-9-29-30(2)12-14)17(22(24)25)7-20(13)31/h6-12,22,27H,3-5H2,1-2H3,(H,26,32)
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Genentech

Curated by ChEMBL


Assay Description
Inhibition of His tagged recombinant CBP (unknown origin) by TR-FRET assay


J Med Chem 60: 10151-10171 (2017)

More data for this
Ligand-Target Pair
Cyclin-C


(Homo sapiens (Human))
BDBM50105215
PNG
(4-(4-Cyano-phenoxy)-thieno[2,3-c]pyridine-2-carbox...)
Show SMILES NC(=O)c1cc2c(Oc3ccc(cc3)C#N)cncc2s1
Show InChI InChI=1S/C15H9N3O2S/c16-6-9-1-3-10(4-2-9)20-12-7-18-8-14-11(12)5-13(21-14)15(17)19/h1-5,7-8H,(H2,17,19)
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n/an/a 5.10n/an/an/an/an/an/a



Genentech, Inc

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant His-tagged CDK8/Cyclin C expressed in baculovirus expression system by fluorescence polarization assay


ACS Med Chem Lett 7: 223-8 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00278
BindingDB Entry DOI: 10.7270/Q29G5PPC
More data for this
Ligand-Target Pair
Cyclin-C


(Homo sapiens (Human))
BDBM50169071
PNG
(CHEMBL3806024)
Show SMILES CNC(=O)c1cc2c(Oc3ccc(I)cc3)cncc2s1
Show InChI InChI=1S/C15H11IN2O2S/c1-17-15(19)13-6-11-12(7-18-8-14(11)21-13)20-10-4-2-9(16)3-5-10/h2-8H,1H3,(H,17,19)
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n/an/a 5.30n/an/an/an/an/an/a



Genentech, Inc

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant His-tagged CDK8/Cyclin C expressed in baculovirus expression system by fluorescence polarization assay


ACS Med Chem Lett 7: 223-8 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00278
BindingDB Entry DOI: 10.7270/Q29G5PPC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-C


(Homo sapiens (Human))
BDBM50169083
PNG
(CHEMBL3805667)
Show SMILES Fc1ccc(Oc2cncc3sc(cc23)-c2nnn[nH]2)cc1
Show InChI InChI=1S/C14H8FN5OS/c15-8-1-3-9(4-2-8)21-11-6-16-7-13-10(11)5-12(22-13)14-17-19-20-18-14/h1-7H,(H,17,18,19,20)
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n/an/a 5.5n/an/an/an/an/an/a



Genentech, Inc

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant His-tagged CDK8/Cyclin C expressed in baculovirus expression system by fluorescence polarization assay


ACS Med Chem Lett 7: 223-8 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00278
BindingDB Entry DOI: 10.7270/Q29G5PPC
More data for this
Ligand-Target Pair
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