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Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with Target = 'Ras-related protein Rap-1A'   
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
Ras-related protein Rap-1A


(Homo sapiens)
BDBM50139187
PNG
(4-(2-cyclohexylethyl)-23-oxo-8-oxa-1,15,17,21-tetr...)
Show SMILES O=C1CN2CCN1Cc1cc(Oc3cc(Cn4cncc4C2)ccc3C#N)ccc1CCC1CCCCC1
Show InChI InChI=1S/C31H35N5O2/c32-16-26-9-7-24-14-30(26)38-29-11-10-25(8-6-23-4-2-1-3-5-23)27(15-29)19-35-13-12-34(21-31(35)37)20-28-17-33-22-36(28)18-24/h7,9-11,14-15,17,22-23H,1-6,8,12-13,18-21H2
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n/an/an/an/a 140n/an/an/an/a



Universite£ de Sherbrooke

Curated by ChEMBL


Assay Description
Inhibition of Rap1a


J Med Chem 54: 1961-2004 (2011)


Article DOI: 10.1021/jm1012374
BindingDB Entry DOI: 10.7270/Q28C9XDV
More data for this
Ligand-Target Pair
Ras-related protein Rap-1A


(Homo sapiens)
BDBM50101929
PNG
(3-oxo-18-oxa-2,5,9,11-tetraazahexacyclo[17.6.2.22,...)
Show SMILES O=C1CN2CCN1c1cccc3ccc(Oc4cc(Cn5cncc5C2)ccc4C#N)cc13
Show InChI InChI=1S/C26H21N5O2/c27-12-20-5-4-18-10-25(20)33-22-7-6-19-2-1-3-24(23(19)11-22)31-9-8-29(16-26(31)32)15-21-13-28-17-30(21)14-18/h1-7,10-11,13,17H,8-9,14-16H2
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n/an/an/an/a>1.00E+4n/an/an/an/a



Universite£ de Sherbrooke

Curated by ChEMBL


Assay Description
Inhibition of Rap1a


J Med Chem 54: 1961-2004 (2011)


Article DOI: 10.1021/jm1012374
BindingDB Entry DOI: 10.7270/Q28C9XDV
More data for this
Ligand-Target Pair
Ras-related protein Rap-1A


(Homo sapiens)
BDBM50310364
PNG
(CHEMBL1077126 | YESSOTOXIN)
Show SMILES C[C@H]1CC[C@]2(C)O[C@]3(C)CC[C@@H]4O[C@@H]5C[C@@H]6O[C@@H]7C[C@H](OS([O-])(=O)=O)[C@@](C)(CCOS([O-])(=O)=O)O[C@H]7C[C@H]6O[C@H]5C[C@H]4O[C@H]3C[C@H]2O[C@H]2C[C@H]3O[C@H]4C[C@H]5O[C@@H](C(=C)C[C@@H]5O[C@]4(C)C[C@@H]3O[C@H]12)[C@](C)(O)\C=C\C(=C)CC=C
Show InChI InChI=1S/C55H82O20S2/c1-10-11-29(2)12-15-51(5,56)50-31(4)20-41-40(71-50)25-45-55(9,73-41)28-44-38(68-45)24-43-49(70-44)30(3)13-16-53(7)47(69-43)27-46-54(8,75-53)17-14-32-33(67-46)21-35-34(64-32)22-36-37(65-35)23-42-39(66-36)26-48(74-77(60,61)62)52(6,72-42)18-19-63-76(57,58)59/h10,12,15,30,32-50,56H,1-2,4,11,13-14,16-28H2,3,5-9H3,(H,57,58,59)(H,60,61,62)/p-2/b15-12+/t30-,32-,33+,34+,35-,36-,37+,38+,39+,40+,41-,42-,43-,44-,45-,46-,47+,48-,49+,50-,51+,52+,53-,54+,55+/m0/s1
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n/an/an/a 4.00E+3n/an/an/an/an/a



Osaka University

Curated by ChEMBL


Assay Description
Binding affinity to RAP1A in human RBC membrane by western blot analysis


Bioorg Med Chem Lett 20: 6443-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.080
BindingDB Entry DOI: 10.7270/Q2R212C8
More data for this
Ligand-Target Pair
Ras-related protein Rap-1A


(Homo sapiens)
BDBM50330178
PNG
(CHEMBL1269578 | desulfo-Yessotoxin)
Show SMILES C[C@H]1CC[C@]2(C)O[C@]3(C)CC[C@@H]4O[C@@H]5C[C@@H]6O[C@@H]7C[C@H](O)[C@@](C)(CCO)O[C@H]7C[C@H]6O[C@H]5C[C@H]4O[C@H]3C[C@H]2O[C@H]2C[C@H]3O[C@H]4C[C@H]5O[C@@H](C(=C)C[C@@H]5O[C@]4(C)[C@H](O)[C@@H]3O[C@H]12)[C@](C)(O)\C=C\C(=C)CC=C
Show InChI InChI=1S/C55H82O15/c1-10-11-28(2)12-15-51(5,59)50-30(4)20-39-38(66-50)26-46-55(9,69-39)49(58)48-42(65-46)24-41-47(67-48)29(3)13-16-53(7)45(64-41)27-44-54(8,70-53)17-14-31-32(63-44)21-34-33(60-31)22-35-36(61-34)23-40-37(62-35)25-43(57)52(6,68-40)18-19-56/h10,12,15,29,31-50,56-59H,1-2,4,11,13-14,16-27H2,3,5-9H3/b15-12+/t29-,31-,32+,33+,34-,35-,36+,37+,38+,39-,40-,41-,42+,43-,44-,45+,46-,47+,48+,49+,50-,51+,52+,53-,54+,55-/m0/s1
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n/an/an/a 500n/an/an/an/an/a



Osaka University

Curated by ChEMBL


Assay Description
Binding affinity to RAP1A in human RBC membrane by surface plasmon resonance analysis with inverted configuration


Bioorg Med Chem Lett 20: 6443-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.080
BindingDB Entry DOI: 10.7270/Q2R212C8
More data for this
Ligand-Target Pair
Ras-related protein Rap-1A


(Homo sapiens)
BDBM50310364
PNG
(CHEMBL1077126 | YESSOTOXIN)
Show SMILES C[C@H]1CC[C@]2(C)O[C@]3(C)CC[C@@H]4O[C@@H]5C[C@@H]6O[C@@H]7C[C@H](OS([O-])(=O)=O)[C@@](C)(CCOS([O-])(=O)=O)O[C@H]7C[C@H]6O[C@H]5C[C@H]4O[C@H]3C[C@H]2O[C@H]2C[C@H]3O[C@H]4C[C@H]5O[C@@H](C(=C)C[C@@H]5O[C@]4(C)C[C@@H]3O[C@H]12)[C@](C)(O)\C=C\C(=C)CC=C
Show InChI InChI=1S/C55H82O20S2/c1-10-11-29(2)12-15-51(5,56)50-31(4)20-41-40(71-50)25-45-55(9,73-41)28-44-38(68-45)24-43-49(70-44)30(3)13-16-53(7)47(69-43)27-46-54(8,75-53)17-14-32-33(67-46)21-35-34(64-32)22-36-37(65-35)23-42-39(66-36)26-48(74-77(60,61)62)52(6,72-42)18-19-63-76(57,58)59/h10,12,15,30,32-50,56H,1-2,4,11,13-14,16-28H2,3,5-9H3,(H,57,58,59)(H,60,61,62)/p-2/b15-12+/t30-,32-,33+,34+,35-,36-,37+,38+,39+,40+,41-,42-,43-,44-,45-,46-,47+,48-,49+,50-,51+,52+,53-,54+,55+/m0/s1
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n/an/an/a 4.00E+3n/an/an/an/an/a



Osaka University

Curated by ChEMBL


Assay Description
Binding affinity to RAP1A in human RBC membrane by surface plasmon resonance analysis


Bioorg Med Chem Lett 20: 6443-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.080
BindingDB Entry DOI: 10.7270/Q2R212C8
More data for this
Ligand-Target Pair