BDBM50279788 CHEMBL409171::Endothelin derivative

SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H]1CSSC[C@@H](N)C(=O)N[C@H](CO)C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](CCSC)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC2=O)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O

InChI Key: InChIKey=UDJDPUFRRUNBES-MCHVFPSNSA-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 = 50279788   

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)	BDBM50279788 (CHEMBL409171 | Endothelin derivative) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H]1CSSC[C@@H](N)C(=O)N[C@H](CO)C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](CCSC)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC2=O)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O Show InChI InChI=1S/C106H153N25O32S5/c1-11-54(8)85(105(161)123-74(106(162)163)37-58-41-110-63-22-16-15-21-61(58)63)131-86(142)55(9)112-91(147)72(39-82(138)139)121-93(149)68(34-52(4)5)116-96(152)71(38-59-42-109-50-111-59)119-101(157)78-47-166-165-46-62(108)87(143)124-75(43-132)100(156)129-79-48-167-168-49-80(103(159)130-84(53(6)7)104(160)122-70(36-57-24-26-60(135)27-25-57)94(150)118-69(95(151)128-78)35-56-19-13-12-14-20-56)127-89(145)65(28-29-81(136)137)114-88(144)64(23-17-18-31-107)113-97(153)73(40-83(140)141)120-90(146)66(30-32-164-10)115-92(148)67(33-51(2)3)117-98(154)76(44-133)125-99(155)77(45-134)126-102(79)158/h12-16,19-22,24-27,41-42,50-55,62,64-80,84-85,110,132-135H,11,17-18,23,28-40,43-49,107-108H2,1-10H3,(H,109,111)(H,112,147)(H,113,153)(H,114,144)(H,115,148)(H,116,152)(H,117,154)(H,118,150)(H,119,157)(H,120,146)(H,121,149)(H,122,160)(H,123,161)(H,124,143)(H,125,155)(H,126,158)(H,127,145)(H,128,151)(H,129,156)(H,130,159)(H,131,142)(H,136,137)(H,138,139)(H,140,141)(H,162,163)/t54-,55-,62+,64-,65+,66-,67+,68-,69+,70-,71-,72-,73+,74-,75+,76-,77+,78+,79-,80-,84+,85-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	n/a	3.12E+3	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)	BDBM50279788 (CHEMBL409171 | Endothelin derivative) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H]1CSSC[C@@H](N)C(=O)N[C@H](CO)C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](CCSC)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC2=O)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O Show InChI InChI=1S/C106H153N25O32S5/c1-11-54(8)85(105(161)123-74(106(162)163)37-58-41-110-63-22-16-15-21-61(58)63)131-86(142)55(9)112-91(147)72(39-82(138)139)121-93(149)68(34-52(4)5)116-96(152)71(38-59-42-109-50-111-59)119-101(157)78-47-166-165-46-62(108)87(143)124-75(43-132)100(156)129-79-48-167-168-49-80(103(159)130-84(53(6)7)104(160)122-70(36-57-24-26-60(135)27-25-57)94(150)118-69(95(151)128-78)35-56-19-13-12-14-20-56)127-89(145)65(28-29-81(136)137)114-88(144)64(23-17-18-31-107)113-97(153)73(40-83(140)141)120-90(146)66(30-32-164-10)115-92(148)67(33-51(2)3)117-98(154)76(44-133)125-99(155)77(45-134)126-102(79)158/h12-16,19-22,24-27,41-42,50-55,62,64-80,84-85,110,132-135H,11,17-18,23,28-40,43-49,107-108H2,1-10H3,(H,109,111)(H,112,147)(H,113,153)(H,114,144)(H,115,148)(H,116,152)(H,117,154)(H,118,150)(H,119,157)(H,120,146)(H,121,149)(H,122,160)(H,123,161)(H,124,143)(H,125,155)(H,126,158)(H,127,145)(H,128,151)(H,129,156)(H,130,159)(H,131,142)(H,136,137)(H,138,139)(H,140,141)(H,162,163)/t54-,55-,62+,64-,65+,66-,67+,68-,69+,70-,71-,72-,73+,74-,75+,76-,77+,78+,79-,80-,84+,85-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	n/a	96	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