BDBM50279790 CHEMBL414286::Endothelin derivative

SMILES: CC[C@H](C)[C@H](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](C)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=HDQHMEDFEGQSKT-SIZHXUMLSA-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 = 50279790   

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)	BDBM50279790 (CHEMBL414286 | Endothelin derivative) Show SMILES CC[C@H](C)[C@H](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](C)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/C109H159N25O31S5/c1-13-56(9)87(107(162)126-77(109(164)165)40-61-44-113-66-25-19-18-24-64(61)66)134-108(163)88(57(10)14-2)133-100(155)76(43-85(142)143)124-95(150)71(37-54(5)6)119-98(153)74(41-62-45-112-52-114-62)122-103(158)81-50-168-167-48-65(111)90(145)115-58(11)89(144)129-80-49-169-170-51-82(105(160)132-86(55(7)8)106(161)125-73(39-60-27-29-63(137)30-28-60)96(151)121-72(97(152)131-81)38-59-22-16-15-17-23-59)130-92(147)68(31-32-83(138)139)117-91(146)67(26-20-21-34-110)116-99(154)75(42-84(140)141)123-93(148)69(33-35-166-12)118-94(149)70(36-53(3)4)120-101(156)78(46-135)127-102(157)79(47-136)128-104(80)159/h15-19,22-25,27-30,44-45,52-58,65,67-82,86-88,113,135-137H,13-14,20-21,26,31-43,46-51,110-111H2,1-12H3,(H,112,114)(H,115,145)(H,116,154)(H,117,146)(H,118,149)(H,119,153)(H,120,156)(H,121,151)(H,122,158)(H,123,148)(H,124,150)(H,125,161)(H,126,162)(H,127,157)(H,128,159)(H,129,144)(H,130,147)(H,131,152)(H,132,160)(H,133,155)(H,134,163)(H,138,139)(H,140,141)(H,142,143)(H,164,165)/t56-,57-,58+,65+,67-,68+,69-,70+,71-,72+,73-,74-,75+,76-,77-,78-,79+,80-,81+,82-,86+,87-,88-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	n/a	409	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)	BDBM50279790 (CHEMBL414286 | Endothelin derivative) Show SMILES CC[C@H](C)[C@H](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](C)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/C109H159N25O31S5/c1-13-56(9)87(107(162)126-77(109(164)165)40-61-44-113-66-25-19-18-24-64(61)66)134-108(163)88(57(10)14-2)133-100(155)76(43-85(142)143)124-95(150)71(37-54(5)6)119-98(153)74(41-62-45-112-52-114-62)122-103(158)81-50-168-167-48-65(111)90(145)115-58(11)89(144)129-80-49-169-170-51-82(105(160)132-86(55(7)8)106(161)125-73(39-60-27-29-63(137)30-28-60)96(151)121-72(97(152)131-81)38-59-22-16-15-17-23-59)130-92(147)68(31-32-83(138)139)117-91(146)67(26-20-21-34-110)116-99(154)75(42-84(140)141)123-93(148)69(33-35-166-12)118-94(149)70(36-53(3)4)120-101(156)78(46-135)127-102(157)79(47-136)128-104(80)159/h15-19,22-25,27-30,44-45,52-58,65,67-82,86-88,113,135-137H,13-14,20-21,26,31-43,46-51,110-111H2,1-12H3,(H,112,114)(H,115,145)(H,116,154)(H,117,146)(H,118,149)(H,119,153)(H,120,156)(H,121,151)(H,122,158)(H,123,148)(H,124,150)(H,125,161)(H,126,162)(H,127,157)(H,128,159)(H,129,144)(H,130,147)(H,131,152)(H,132,160)(H,133,155)(H,134,163)(H,138,139)(H,140,141)(H,142,143)(H,164,165)/t56-,57-,58+,65+,67-,68+,69-,70+,71-,72+,73-,74-,75+,76-,77-,78-,79+,80-,81+,82-,86+,87-,88-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	n/a	9.60	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