BDBM50279789 CHEMBL409577::Endothelin derivative

SMILES: CCCC[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](CO)NC(=O)[C@H](N)CSSC[C@@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC(O)=O)NC1=O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O

InChI Key: InChIKey=GRBRUBZJAYRMRB-ILSOSLDJSA-N

Data: 2 Kd

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50279789   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Endothelin receptor (RAT)	BDBM50279789 (CHEMBL409577 | Endothelin derivative) Show SMILES CCCC[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](CO)NC(=O)[C@H](N)CSSC[C@@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC(O)=O)NC1=O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O Show InChI InChI=1S/C110H163N25O32S2/c1-14-17-28-69-95(151)125-77(44-85(142)143)101(157)119-70(30-23-24-37-111)94(150)120-71(35-36-84(140)141)93(149)116-60(13)91(147)133-87(56(8)9)107(163)127-75(41-62-31-33-65(139)34-32-62)98(154)123-74(40-61-25-19-18-20-26-61)99(155)132-83(52-169-168-51-67(112)92(148)130-80(48-136)103(159)117-59(12)90(146)129-81(49-137)105(161)131-82(50-138)104(160)122-72(38-54(4)5)96(152)118-69)106(162)124-76(43-64-47-113-53-115-64)100(156)121-73(39-55(6)7)97(153)126-78(45-86(144)145)102(158)134-89(58(11)16-3)109(165)135-88(57(10)15-2)108(164)128-79(110(166)167)42-63-46-114-68-29-22-21-27-66(63)68/h18-22,25-27,29,31-34,46-47,53-60,67,69-83,87-89,114,136-139H,14-17,23-24,28,30,35-45,48-52,111-112H2,1-13H3,(H,113,115)(H,116,149)(H,117,159)(H,118,152)(H,119,157)(H,120,150)(H,121,156)(H,122,160)(H,123,154)(H,124,162)(H,125,151)(H,126,153)(H,127,163)(H,128,164)(H,129,146)(H,130,148)(H,131,161)(H,132,155)(H,133,147)(H,134,158)(H,135,165)(H,140,141)(H,142,143)(H,144,145)(H,166,167)/t57-,58-,59-,60-,67+,69-,70-,71+,72+,73-,74+,75-,76-,77+,78-,79-,80+,81+,82-,83+,87+,88-,89-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	n/a	0.350	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Binding affinity towards Endothelin A receptor in A10 rat thoracic aorta smooth muscle cells using [125I]ET1 as radioligand (Exp 1)				Bioorg Med Chem Lett 1: 33-38 (1991) Article DOI: 10.1016/S0960-894X(01)81085-4 BindingDB Entry DOI: 10.7270/Q2QV3N0R
					More data for this Ligand-Target Pair
EDNRA (RAT)	BDBM50279789 (CHEMBL409577 | Endothelin derivative) Show SMILES CCCC[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](CO)NC(=O)[C@H](N)CSSC[C@@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC(O)=O)NC1=O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O Show InChI InChI=1S/C110H163N25O32S2/c1-14-17-28-69-95(151)125-77(44-85(142)143)101(157)119-70(30-23-24-37-111)94(150)120-71(35-36-84(140)141)93(149)116-60(13)91(147)133-87(56(8)9)107(163)127-75(41-62-31-33-65(139)34-32-62)98(154)123-74(40-61-25-19-18-20-26-61)99(155)132-83(52-169-168-51-67(112)92(148)130-80(48-136)103(159)117-59(12)90(146)129-81(49-137)105(161)131-82(50-138)104(160)122-72(38-54(4)5)96(152)118-69)106(162)124-76(43-64-47-113-53-115-64)100(156)121-73(39-55(6)7)97(153)126-78(45-86(144)145)102(158)134-89(58(11)16-3)109(165)135-88(57(10)15-2)108(164)128-79(110(166)167)42-63-46-114-68-29-22-21-27-66(63)68/h18-22,25-27,29,31-34,46-47,53-60,67,69-83,87-89,114,136-139H,14-17,23-24,28,30,35-45,48-52,111-112H2,1-13H3,(H,113,115)(H,116,149)(H,117,159)(H,118,152)(H,119,157)(H,120,150)(H,121,156)(H,122,160)(H,123,154)(H,124,162)(H,125,151)(H,126,153)(H,127,163)(H,128,164)(H,129,146)(H,130,148)(H,131,161)(H,132,155)(H,133,147)(H,134,158)(H,135,165)(H,140,141)(H,142,143)(H,144,145)(H,166,167)/t57-,58-,59-,60-,67+,69-,70-,71+,72+,73-,74+,75-,76-,77+,78-,79-,80+,81+,82-,83+,87+,88-,89-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	n/a	17	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Binding affinity towards Endothelin A receptor in A10 rat thoracic aorta smooth muscle cells using [125I]ET1 as radioligand (Exp 2)				Bioorg Med Chem Lett 1: 33-38 (1991) Article DOI: 10.1016/S0960-894X(01)81085-4 BindingDB Entry DOI: 10.7270/Q2QV3N0R
					More data for this Ligand-Target Pair