BDBM286569 US9566312, Compound 2.8.8

SMILES: CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]([C@H](C)COCCN2CCN(CC2)C2CCC2)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C

InChI Key: InChIKey=JNXWIAJUXNWXTG-OXUFTRPDSA-N

Data: 3 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 3 hits for monomerid = 286569   

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
Peptidyl-prolyl cis-trans isomerase A (Homo sapiens (Human))	BDBM286569 (US9566312, Compound 2.8.8) Show SMILES CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]([C@H](C)COCCN2CCN(CC2)C2CCC2)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C |r| Show InChI InChI=1S/C72H129N13O13/c1-25-27-29-47(13)61(86)60-65(90)75-53(26-2)68(93)77(18)51(17)67(92)82(23)59(48(14)41-98-37-36-84-32-34-85(35-33-84)52-30-28-31-52)64(89)76-57(45(9)10)71(96)78(19)54(38-42(3)4)63(88)73-49(15)62(87)74-50(16)66(91)79(20)55(39-43(5)6)69(94)80(21)56(40-44(7)8)70(95)81(22)58(46(11)12)72(97)83(60)24/h25,27,42-61,86H,26,28-41H2,1-24H3,(H,73,88)(H,74,87)(H,75,90)(H,76,89)/b27-25+/t47-,48-,49+,50-,51-,53+,54+,55+,56+,57+,58+,59+,60+,61-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	0.5	n/a	n/a	n/a	7.4	n/a
Novartis AG US Patent					Assay Description Binding of inhibitors to expressed cyclophilins was determined using surface plasmon resonance (SPR) experiments. Briefly, avi-tagged cyclophilin pro...				US Patent US9566312 (2017) BindingDB Entry DOI: 10.7270/Q2K939J1
					More data for this Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase F, mitochondrial (Homo sapiens (Human))	BDBM286569 (US9566312, Compound 2.8.8) Show SMILES CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]([C@H](C)COCCN2CCN(CC2)C2CCC2)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C |r| Show InChI InChI=1S/C72H129N13O13/c1-25-27-29-47(13)61(86)60-65(90)75-53(26-2)68(93)77(18)51(17)67(92)82(23)59(48(14)41-98-37-36-84-32-34-85(35-33-84)52-30-28-31-52)64(89)76-57(45(9)10)71(96)78(19)54(38-42(3)4)63(88)73-49(15)62(87)74-50(16)66(91)79(20)55(39-43(5)6)69(94)80(21)56(40-44(7)8)70(95)81(22)58(46(11)12)72(97)83(60)24/h25,27,42-61,86H,26,28-41H2,1-24H3,(H,73,88)(H,74,87)(H,75,90)(H,76,89)/b27-25+/t47-,48-,49+,50-,51-,53+,54+,55+,56+,57+,58+,59+,60+,61-/m1/s1	PDB KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	0.300	n/a	n/a	n/a	7.4	n/a
Novartis AG US Patent					Assay Description Binding of inhibitors to expressed cyclophilins was determined using surface plasmon resonance (SPR) experiments. Briefly, avi-tagged cyclophilin pro...				US Patent US9566312 (2017) BindingDB Entry DOI: 10.7270/Q2K939J1
					More data for this Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase B (Homo sapiens (Human))	BDBM286569 (US9566312, Compound 2.8.8) Show SMILES CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]([C@H](C)COCCN2CCN(CC2)C2CCC2)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C |r| Show InChI InChI=1S/C72H129N13O13/c1-25-27-29-47(13)61(86)60-65(90)75-53(26-2)68(93)77(18)51(17)67(92)82(23)59(48(14)41-98-37-36-84-32-34-85(35-33-84)52-30-28-31-52)64(89)76-57(45(9)10)71(96)78(19)54(38-42(3)4)63(88)73-49(15)62(87)74-50(16)66(91)79(20)55(39-43(5)6)69(94)80(21)56(40-44(7)8)70(95)81(22)58(46(11)12)72(97)83(60)24/h25,27,42-61,86H,26,28-41H2,1-24H3,(H,73,88)(H,74,87)(H,75,90)(H,76,89)/b27-25+/t47-,48-,49+,50-,51-,53+,54+,55+,56+,57+,58+,59+,60+,61-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	0.5	n/a	n/a	n/a	7.4	n/a
Novartis AG US Patent					Assay Description Binding of inhibitors to expressed cyclophilins was determined using surface plasmon resonance (SPR) experiments. Briefly, avi-tagged cyclophilin pro...				US Patent US9566312 (2017) BindingDB Entry DOI: 10.7270/Q2K939J1
					More data for this Ligand-Target Pair