BDBM286542 US9566312, Compound 2.5.23

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)CN2CCN(CC2)C(C)=O)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C

InChI Key: InChIKey=YYNKDXDPIMAHGC-UYXUEOFLSA-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 = 286542   

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
Cyclophilin A (Homo sapiens (Human))	BDBM286542 (US9566312, Compound 2.5.23) 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)CN2CCN(CC2)C(C)=O)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C |r| Show InChI InChI=1S/C68H121N13O13/c1-26-28-29-43(13)57(83)56-61(87)71-49(27-2)64(90)73(19)47(17)63(89)78(24)55(44(14)37-80-30-32-81(33-31-80)48(18)82)60(86)72-53(41(9)10)67(93)74(20)50(34-38(3)4)59(85)69-45(15)58(84)70-46(16)62(88)75(21)51(35-39(5)6)65(91)76(22)52(36-40(7)8)66(92)77(23)54(42(11)12)68(94)79(56)25/h26,28,38-47,49-57,83H,27,29-37H2,1-25H3,(H,69,85)(H,70,84)(H,71,87)(H,72,86)/b28-26+/t43-,44-,45+,46-,47-,49+,50+,51+,52+,53+,54+,55+,56+,57-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	1.60	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))	BDBM286542 (US9566312, Compound 2.5.23) 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)CN2CCN(CC2)C(C)=O)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C |r| Show InChI InChI=1S/C68H121N13O13/c1-26-28-29-43(13)57(83)56-61(87)71-49(27-2)64(90)73(19)47(17)63(89)78(24)55(44(14)37-80-30-32-81(33-31-80)48(18)82)60(86)72-53(41(9)10)67(93)74(20)50(34-38(3)4)59(85)69-45(15)58(84)70-46(16)62(88)75(21)51(35-39(5)6)65(91)76(22)52(36-40(7)8)66(92)77(23)54(42(11)12)68(94)79(56)25/h26,28,38-47,49-57,83H,27,29-37H2,1-25H3,(H,69,85)(H,70,84)(H,71,87)(H,72,86)/b28-26+/t43-,44-,45+,46-,47-,49+,50+,51+,52+,53+,54+,55+,56+,57-/m1/s1	PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	0.800	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
Cyclophilin B (CypB) (Homo sapiens (Human))	BDBM286542 (US9566312, Compound 2.5.23) 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)CN2CCN(CC2)C(C)=O)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C |r| Show InChI InChI=1S/C68H121N13O13/c1-26-28-29-43(13)57(83)56-61(87)71-49(27-2)64(90)73(19)47(17)63(89)78(24)55(44(14)37-80-30-32-81(33-31-80)48(18)82)60(86)72-53(41(9)10)67(93)74(20)50(34-38(3)4)59(85)69-45(15)58(84)70-46(16)62(88)75(21)51(35-39(5)6)65(91)76(22)52(36-40(7)8)66(92)77(23)54(42(11)12)68(94)79(56)25/h26,28,38-47,49-57,83H,27,29-37H2,1-25H3,(H,69,85)(H,70,84)(H,71,87)(H,72,86)/b28-26+/t43-,44-,45+,46-,47-,49+,50+,51+,52+,53+,54+,55+,56+,57-/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	0.700	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