BDBM50279795 CHEMBL438027::Endothelin derivative

SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](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=GPXBRNIRVKHDIH-GJQPXJDTSA-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 = 50279795   

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)	BDBM50279795 (CHEMBL438027 | Endothelin derivative) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](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/C106H153N25O32S5/c1-11-53(7)84(104(160)122-73(106(162)163)37-58-41-110-63-23-17-16-22-61(58)63)131-105(161)85(54(8)12-2)130-96(152)72(40-82(140)141)116-86(142)55(9)112-91(147)70(38-59-42-109-50-111-59)119-100(156)77-47-166-165-46-62(108)87(143)123-74(43-132)99(155)128-78-48-167-168-49-79(102(158)129-83(52(5)6)103(159)121-69(36-57-25-27-60(135)28-26-57)93(149)118-68(94(150)127-77)35-56-20-14-13-15-21-56)126-89(145)65(29-30-80(136)137)114-88(144)64(24-18-19-32-107)113-95(151)71(39-81(138)139)120-90(146)66(31-33-164-10)115-92(148)67(34-51(3)4)117-97(153)75(44-133)124-98(154)76(45-134)125-101(78)157/h13-17,20-23,25-28,41-42,50-55,62,64-79,83-85,110,132-135H,11-12,18-19,24,29-40,43-49,107-108H2,1-10H3,(H,109,111)(H,112,147)(H,113,151)(H,114,144)(H,115,148)(H,116,142)(H,117,153)(H,118,149)(H,119,156)(H,120,146)(H,121,159)(H,122,160)(H,123,143)(H,124,154)(H,125,157)(H,126,145)(H,127,150)(H,128,155)(H,129,158)(H,130,152)(H,131,161)(H,136,137)(H,138,139)(H,140,141)(H,162,163)/t53-,54-,55-,62+,64-,65+,66-,67+,68+,69-,70-,71+,72-,73-,74+,75-,76+,77+,78-,79-,83+,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	1.91E+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 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)	BDBM50279795 (CHEMBL438027 | Endothelin derivative) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](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/C106H153N25O32S5/c1-11-53(7)84(104(160)122-73(106(162)163)37-58-41-110-63-23-17-16-22-61(58)63)131-105(161)85(54(8)12-2)130-96(152)72(40-82(140)141)116-86(142)55(9)112-91(147)70(38-59-42-109-50-111-59)119-100(156)77-47-166-165-46-62(108)87(143)123-74(43-132)99(155)128-78-48-167-168-49-79(102(158)129-83(52(5)6)103(159)121-69(36-57-25-27-60(135)28-26-57)93(149)118-68(94(150)127-77)35-56-20-14-13-15-21-56)126-89(145)65(29-30-80(136)137)114-88(144)64(24-18-19-32-107)113-95(151)71(39-81(138)139)120-90(146)66(31-33-164-10)115-92(148)67(34-51(3)4)117-97(153)75(44-133)124-98(154)76(45-134)125-101(78)157/h13-17,20-23,25-28,41-42,50-55,62,64-79,83-85,110,132-135H,11-12,18-19,24,29-40,43-49,107-108H2,1-10H3,(H,109,111)(H,112,147)(H,113,151)(H,114,144)(H,115,148)(H,116,142)(H,117,153)(H,118,149)(H,119,156)(H,120,146)(H,121,159)(H,122,160)(H,123,143)(H,124,154)(H,125,157)(H,126,145)(H,127,150)(H,128,155)(H,129,158)(H,130,152)(H,131,161)(H,136,137)(H,138,139)(H,140,141)(H,162,163)/t53-,54-,55-,62+,64-,65+,66-,67+,68+,69-,70-,71+,72-,73-,74+,75-,76+,77+,78-,79-,83+,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	6.60	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