BDBM286562 US9566312, Compound 2.8.1

SMILES: CC[C@H](NC(=O)C([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](NC)[C@H](C)COCCN1CCOCC1)C(C)C)C(=O)N(C)[C@H](C)C(C)=O

InChI Key: InChIKey=ZMVFEQKLEHOXBL-PNZMLKAFSA-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 = 286562   

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))	BDBM286562 (US9566312, Compound 2.8.1) Show SMILES CC[C@H](NC(=O)C([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](NC)[C@H](C)COCCN1CCOCC1)C(C)C)C(=O)N(C)[C@H](C)C(C)=O |r| Show InChI InChI=1S/C69H126N12O14/c1-26-28-29-45(13)59(83)58(63(87)73-51(27-2)65(89)75(20)49(17)50(18)82)80(25)69(93)57(44(11)12)79(24)67(91)54(38-42(7)8)78(23)66(90)53(37-41(5)6)77(22)64(88)48(16)72-60(84)47(15)71-61(85)52(36-40(3)4)76(21)68(92)55(43(9)10)74-62(86)56(70-19)46(14)39-95-35-32-81-30-33-94-34-31-81/h26,28,40-49,51-59,70,83H,27,29-39H2,1-25H3,(H,71,85)(H,72,84)(H,73,87)(H,74,86)/b28-26+/t45-,46-,47+,48-,49-,51+,52+,53+,54+,55+,56+,57+,58?,59-/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	1.40	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))	BDBM286562 (US9566312, Compound 2.8.1) Show SMILES CC[C@H](NC(=O)C([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](NC)[C@H](C)COCCN1CCOCC1)C(C)C)C(=O)N(C)[C@H](C)C(C)=O |r| Show InChI InChI=1S/C69H126N12O14/c1-26-28-29-45(13)59(83)58(63(87)73-51(27-2)65(89)75(20)49(17)50(18)82)80(25)69(93)57(44(11)12)79(24)67(91)54(38-42(7)8)78(23)66(90)53(37-41(5)6)77(22)64(88)48(16)72-60(84)47(15)71-61(85)52(36-40(3)4)76(21)68(92)55(43(9)10)74-62(86)56(70-19)46(14)39-95-35-32-81-30-33-94-34-31-81/h26,28,40-49,51-59,70,83H,27,29-39H2,1-25H3,(H,71,85)(H,72,84)(H,73,87)(H,74,86)/b28-26+/t45-,46-,47+,48-,49-,51+,52+,53+,54+,55+,56+,57+,58?,59-/m1/s1	PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	0.700	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
Cyclophilin B (CypB) (Homo sapiens (Human))	BDBM286562 (US9566312, Compound 2.8.1) Show SMILES CC[C@H](NC(=O)C([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](NC)[C@H](C)COCCN1CCOCC1)C(C)C)C(=O)N(C)[C@H](C)C(C)=O |r| Show InChI InChI=1S/C69H126N12O14/c1-26-28-29-45(13)59(83)58(63(87)73-51(27-2)65(89)75(20)49(17)50(18)82)80(25)69(93)57(44(11)12)79(24)67(91)54(38-42(7)8)78(23)66(90)53(37-41(5)6)77(22)64(88)48(16)72-60(84)47(15)71-61(85)52(36-40(3)4)76(21)68(92)55(43(9)10)74-62(86)56(70-19)46(14)39-95-35-32-81-30-33-94-34-31-81/h26,28,40-49,51-59,70,83H,27,29-39H2,1-25H3,(H,71,85)(H,72,84)(H,73,87)(H,74,86)/b28-26+/t45-,46-,47+,48-,49-,51+,52+,53+,54+,55+,56+,57+,58?,59-/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