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PubMed code 14761181

Compile data set for download or QSAR
Found 4 hits of Enzyme Inhibition Constant Data   
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
Growth factor receptor-bound protein 2


(Homo sapiens (Human))		BDBM50139763
PNG
(CHEMBL306657 | [(E)-(9S,10S,14S,18S)-18-Carbamoylm...)
Show SMILES NC(=O)C[C@@H]1NC(=O)C2(CCCCC2)NC(=O)[C@@H](CC(O)=O)[C@H](\C=C\C[C@@H](Cc2cccc3ccccc23)CNC1=O)c1ccc(CP(O)(O)=O)cc1 |t:24|
Show InChI InChI=1S/C39H47N4O9P/c40-34(44)22-33-37(48)41-23-26(20-29-11-7-10-27-9-2-3-12-30(27)29)8-6-13-31(28-16-14-25(15-17-28)24-53(50,51)52)32(21-35(45)46)36(47)43-39(38(49)42-33)18-4-1-5-19-39/h2-3,6-7,9-17,26,31-33H,1,4-5,8,18-24H2,(H2,40,44)(H,41,48)(H,42,49)(H,43,47)(H,45,46)(H2,50,51,52)/b13-6+/t26-,31+,32-,33-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
In vitro binding affinity in extracellular ELISA-based assay for Grb2 SH2 domain

J Med Chem 47: 788-91 (2004)


Article DOI: 10.1021/jm030440b
BindingDB Entry DOI: 10.7270/Q2XD114Q
More data for this
Ligand-Target Pair
Growth factor receptor-bound protein 2


(Homo sapiens (Human))		BDBM50102025
PNG
(4-[(10S,14S,18S)-18-(2-AMINO-2-OXOETHYL)-14-(1-NAP...)
Show SMILES NC(=O)C[C@@H]1NC(=O)C2(CCCCC2)NC(=O)C[C@H](\C=C\C[C@@H](Cc2cccc3ccccc23)CNC1=O)c1ccc(CP(O)(O)=O)cc1 |t:20|
Show InChI InChI=1S/C37H45N4O7P/c38-33(42)22-32-35(44)39-23-26(20-30-12-7-10-28-9-2-3-13-31(28)30)8-6-11-29(27-16-14-25(15-17-27)24-49(46,47)48)21-34(43)41-37(36(45)40-32)18-4-1-5-19-37/h2-3,6-7,9-17,26,29,32H,1,4-5,8,18-24H2,(H2,38,42)(H,39,44)(H,40,45)(H,41,43)(H2,46,47,48)/b11-6+/t26-,29-,32-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
In vitro binding affinity in extracellular ELISA-based assay for Grb2 SH2 domain

J Med Chem 47: 788-91 (2004)


Article DOI: 10.1021/jm030440b
BindingDB Entry DOI: 10.7270/Q2XD114Q
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Growth factor receptor-bound protein 2


(Homo sapiens (Human))		BDBM50139762
PNG
(CHEMBL349373 | [(16R,20S)-18-((S)-Carbamoylmethyl)...)
Show SMILES Cc1ccc2n(C[C@H]3CNC(=O)[C@H](CC(N)=O)NC(=O)C4(CCCCC4)NC(=O)[C@@H](CC(O)=O)[C@H](\C=C\C3)c3ccc(CP(O)(O)=O)cc3)ccc2c1 |t:36|
Show InChI InChI=1S/C38H48N5O9P/c1-24-8-13-32-28(18-24)14-17-43(32)22-26-6-5-7-29(27-11-9-25(10-12-27)23-53(50,51)52)30(19-34(45)46)35(47)42-38(15-3-2-4-16-38)37(49)41-31(20-33(39)44)36(48)40-21-26/h5,7-14,17-18,26,29-31H,2-4,6,15-16,19-23H2,1H3,(H2,39,44)(H,40,48)(H,41,49)(H,42,47)(H,45,46)(H2,50,51,52)/b7-5+/t26-,29-,30+,31+/m1/s1
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n/an/an/a 0.0930n/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
In vitro binding affinity for Grb2 SH2 domain

J Med Chem 47: 788-91 (2004)


Article DOI: 10.1021/jm030440b
BindingDB Entry DOI: 10.7270/Q2XD114Q
More data for this
Ligand-Target Pair
Growth factor receptor-bound protein 2


(Homo sapiens (Human))		BDBM50139764
PNG
(5-Methylindolyl derivative | CHEMBL423988)
Show SMILES Cc1ccc2n(C[C@H]3CNC(=O)[C@H](CC(N)=O)NC(=O)C4(CCCCC4)NC(=O)[C@@H](CC([O-])=O)[C@H](\C=C\C3)c3ccc(CP([O-])([O-])=O)cc3)ccc2c1 |t:36|
Show InChI InChI=1S/C38H48N5O9P/c1-24-8-13-32-28(18-24)14-17-43(32)22-26-6-5-7-29(27-11-9-25(10-12-27)23-53(50,51)52)30(19-34(45)46)35(47)42-38(15-3-2-4-16-38)37(49)41-31(20-33(39)44)36(48)40-21-26/h5,7-14,17-18,26,29-31H,2-4,6,15-16,19-23H2,1H3,(H2,39,44)(H,40,48)(H,41,49)(H,42,47)(H,45,46)(H2,50,51,52)/p-3/b7-5+/t26-,29-,30+,31+/m1/s1
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PubMed
n/an/an/a 0.0750n/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
In vitro binding affinity for Grb2 SH2 domain

J Med Chem 47: 788-91 (2004)


Article DOI: 10.1021/jm030440b
BindingDB Entry DOI: 10.7270/Q2XD114Q
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%