BDBM286591 US9566312, Compound 2.17.9

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)S(C)(=O)=O)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C

InChI Key: InChIKey=YHJLRIBBJLYTJF-GPKNHDFLSA-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 = 286591   

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))	BDBM286591 (US9566312, Compound 2.17.9) 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)S(C)(=O)=O)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C |r| Show InChI InChI=1S/C67H121N13O14S/c1-26-28-29-43(13)56(81)55-60(85)70-48(27-2)63(88)72(18)47(17)62(87)77(23)54(44(14)37-79-30-32-80(33-31-79)95(25,93)94)59(84)71-52(41(9)10)66(91)73(19)49(34-38(3)4)58(83)68-45(15)57(82)69-46(16)61(86)74(20)50(35-39(5)6)64(89)75(21)51(36-40(7)8)65(90)76(22)53(42(11)12)67(92)78(55)24/h26,28,38-56,81H,27,29-37H2,1-25H3,(H,68,83)(H,69,82)(H,70,85)(H,71,84)/b28-26+/t43-,44+,45+,46-,47-,48+,49+,50+,51+,52+,53+,54+,55+,56-/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	0.900	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))	BDBM286591 (US9566312, Compound 2.17.9) 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)S(C)(=O)=O)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C |r| Show InChI InChI=1S/C67H121N13O14S/c1-26-28-29-43(13)56(81)55-60(85)70-48(27-2)63(88)72(18)47(17)62(87)77(23)54(44(14)37-79-30-32-80(33-31-79)95(25,93)94)59(84)71-52(41(9)10)66(91)73(19)49(34-38(3)4)58(83)68-45(15)57(82)69-46(16)61(86)74(20)50(35-39(5)6)64(89)75(21)51(36-40(7)8)65(90)76(22)53(42(11)12)67(92)78(55)24/h26,28,38-56,81H,27,29-37H2,1-25H3,(H,68,83)(H,69,82)(H,70,85)(H,71,84)/b28-26+/t43-,44+,45+,46-,47-,48+,49+,50+,51+,52+,53+,54+,55+,56-/m1/s1	PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	0.5	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
Cyclophilin B (CypB) (Homo sapiens (Human))	BDBM286591 (US9566312, Compound 2.17.9) 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)S(C)(=O)=O)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C |r| Show InChI InChI=1S/C67H121N13O14S/c1-26-28-29-43(13)56(81)55-60(85)70-48(27-2)63(88)72(18)47(17)62(87)77(23)54(44(14)37-79-30-32-80(33-31-79)95(25,93)94)59(84)71-52(41(9)10)66(91)73(19)49(34-38(3)4)58(83)68-45(15)57(82)69-46(16)61(86)74(20)50(35-39(5)6)64(89)75(21)51(36-40(7)8)65(90)76(22)53(42(11)12)67(92)78(55)24/h26,28,38-56,81H,27,29-37H2,1-25H3,(H,68,83)(H,69,82)(H,70,85)(H,71,84)/b28-26+/t43-,44+,45+,46-,47-,48+,49+,50+,51+,52+,53+,54+,55+,56-/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	0.600	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