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BDBM286598 US9566312, Compound 2.18.2

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)CCN2CCC(CC2)C#N)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C

InChI Key: InChIKey=NSZSUWIZCUJZGO-FOTSBCDYNA-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 = 286598   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Cyclophilin A


(Homo sapiens (Human))
BDBM286598
PNG
(US9566312, Compound 2.18.2)
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)CCN2CCC(CC2)C#N)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C
Show InChI InChI=1/C69H121N13O12/c1-25-27-28-45(14)58(83)57-62(87)73-50(26-2)65(90)75(18)48(17)64(89)80(23)56(44(13)29-32-82-33-30-49(38-70)31-34-82)61(86)74-54(42(9)10)68(93)76(19)51(35-39(3)4)60(85)71-46(15)59(84)72-47(16)63(88)77(20)52(36-40(5)6)66(91)78(21)53(37-41(7)8)67(92)79(22)55(43(11)12)69(94)81(57)24/h25,27,39-58,83H,26,28-37H2,1-24H3,(H,71,85)(H,72,84)(H,73,87)(H,74,86)/b27-25+/t44-,45-,46+,47-,48-,50+,51+,52+,53+,54+,55+,56+,57+,58-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
Article
US Patent
n/an/an/a 1.10n/an/an/a7.4n/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)


Article DOI: 10.1021/jm980162u
BindingDB Entry DOI: 10.7270/Q2K939J1
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase F, mitochondrial


(Homo sapiens (Human))
BDBM286598
PNG
(US9566312, Compound 2.18.2)
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)CCN2CCC(CC2)C#N)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C
Show InChI InChI=1/C69H121N13O12/c1-25-27-28-45(14)58(83)57-62(87)73-50(26-2)65(90)75(18)48(17)64(89)80(23)56(44(13)29-32-82-33-30-49(38-70)31-34-82)61(86)74-54(42(9)10)68(93)76(19)51(35-39(3)4)60(85)71-46(15)59(84)72-47(16)63(88)77(20)52(36-40(5)6)66(91)78(21)53(37-41(7)8)67(92)79(22)55(43(11)12)69(94)81(57)24/h25,27,39-58,83H,26,28-37H2,1-24H3,(H,71,85)(H,72,84)(H,73,87)(H,74,86)/b27-25+/t44-,45-,46+,47-,48-,50+,51+,52+,53+,54+,55+,56+,57+,58-/s2
PDB

KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
Article
US Patent
n/an/an/a 0.600n/an/an/a7.4n/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)


Article DOI: 10.1021/jm980162u
BindingDB Entry DOI: 10.7270/Q2K939J1
More data for this
Ligand-Target Pair
Cyclophilin B (CypB)


(Homo sapiens (Human))
BDBM286598
PNG
(US9566312, Compound 2.18.2)
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)CCN2CCC(CC2)C#N)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C
Show InChI InChI=1/C69H121N13O12/c1-25-27-28-45(14)58(83)57-62(87)73-50(26-2)65(90)75(18)48(17)64(89)80(23)56(44(13)29-32-82-33-30-49(38-70)31-34-82)61(86)74-54(42(9)10)68(93)76(19)51(35-39(3)4)60(85)71-46(15)59(84)72-47(16)63(88)77(20)52(36-40(5)6)66(91)78(21)53(37-41(7)8)67(92)79(22)55(43(11)12)69(94)81(57)24/h25,27,39-58,83H,26,28-37H2,1-24H3,(H,71,85)(H,72,84)(H,73,87)(H,74,86)/b27-25+/t44-,45-,46+,47-,48-,50+,51+,52+,53+,54+,55+,56+,57+,58-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
Article
US Patent
n/an/an/a 0.700n/an/an/a7.4n/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)


Article DOI: 10.1021/jm980162u
BindingDB Entry DOI: 10.7270/Q2K939J1
More data for this
Ligand-Target Pair