BDBM50279791 CHEMBL442316::Endothelin derivative

SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](C)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]([C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O

InChI Key: InChIKey=SAFXEERTSJJDDN-PFLJHXFXSA-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 = 50279791   

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)	BDBM50279791 (CHEMBL442316 | Endothelin derivative) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](C)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]([C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O Show InChI InChI=1S/C108H159N25O30S5/c1-13-56(9)86(106(160)124-76(108(162)163)40-61-43-112-66-25-19-18-24-64(61)66)133-107(161)87(57(10)14-2)132-88(142)58(11)114-93(147)70(36-53(3)4)118-97(151)74(41-62-44-111-52-113-62)121-102(156)80-49-166-165-48-65(110)89(143)125-77(45-134)101(155)130-81-50-167-168-51-82(104(158)131-85(55(7)8)105(159)123-73(39-60-27-29-63(137)30-28-60)95(149)120-72(96(150)129-80)38-59-22-16-15-17-23-59)128-91(145)68(31-32-83(138)139)116-90(144)67(26-20-21-34-109)115-98(152)75(42-84(140)141)122-92(146)69(33-35-164-12)117-94(148)71(37-54(5)6)119-99(153)78(46-135)126-100(154)79(47-136)127-103(81)157/h15-19,22-25,27-30,43-44,52-58,65,67-82,85-87,112,134-137H,13-14,20-21,26,31-42,45-51,109-110H2,1-12H3,(H,111,113)(H,114,147)(H,115,152)(H,116,144)(H,117,148)(H,118,151)(H,119,153)(H,120,149)(H,121,156)(H,122,146)(H,123,159)(H,124,160)(H,125,143)(H,126,154)(H,127,157)(H,128,145)(H,129,150)(H,130,155)(H,131,158)(H,132,142)(H,133,161)(H,138,139)(H,140,141)(H,162,163)/t56-,57-,58-,65+,67-,68+,69-,70-,71+,72+,73-,74-,75+,76-,77+,78-,79+,80+,81-,82-,85+,86-,87-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	n/a	80	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
EDNRA (RAT)	BDBM50279791 (CHEMBL442316 | Endothelin derivative) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](C)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]([C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O Show InChI InChI=1S/C108H159N25O30S5/c1-13-56(9)86(106(160)124-76(108(162)163)40-61-43-112-66-25-19-18-24-64(61)66)133-107(161)87(57(10)14-2)132-88(142)58(11)114-93(147)70(36-53(3)4)118-97(151)74(41-62-44-111-52-113-62)121-102(156)80-49-166-165-48-65(110)89(143)125-77(45-134)101(155)130-81-50-167-168-51-82(104(158)131-85(55(7)8)105(159)123-73(39-60-27-29-63(137)30-28-60)95(149)120-72(96(150)129-80)38-59-22-16-15-17-23-59)128-91(145)68(31-32-83(138)139)116-90(144)67(26-20-21-34-109)115-98(152)75(42-84(140)141)122-92(146)69(33-35-164-12)117-94(148)71(37-54(5)6)119-99(153)78(46-135)126-100(154)79(47-136)127-103(81)157/h15-19,22-25,27-30,43-44,52-58,65,67-82,85-87,112,134-137H,13-14,20-21,26,31-42,45-51,109-110H2,1-12H3,(H,111,113)(H,114,147)(H,115,152)(H,116,144)(H,117,148)(H,118,151)(H,119,153)(H,120,149)(H,121,156)(H,122,146)(H,123,159)(H,124,160)(H,125,143)(H,126,154)(H,127,157)(H,128,145)(H,129,150)(H,130,155)(H,131,158)(H,132,142)(H,133,161)(H,138,139)(H,140,141)(H,162,163)/t56-,57-,58-,65+,67-,68+,69-,70-,71+,72+,73-,74-,75+,76-,77+,78-,79+,80+,81-,82-,85+,86-,87-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	n/a	0.700	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