BDBM50330196 (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-12-(2-(diethylamino)ethyl)-30-ethyl-33-((1R,2R)-1-hydroxy-2-methylhex-4-enyl)-6,9,18,24-tetraisobutyl-3,21-diisopropyl-1,4,7,10,15,19,25,28-octamethyl-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2,5,8,11,14,17,20,23,26,29,32-undecaone::CHEMBL1269594

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](CCN(CC)CC)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C

InChI Key: InChIKey=CAMBTDVLDLKKLD-VRTQZOCDSA-N

Data: 2 IC50

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 2 hits for monomerid = 50330196   

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 B (CypB) (Homo sapiens (Human))	BDBM50330196 ((3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-12-(2-(diet...) 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](CCN(CC)CC)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C |r| Show InChI InChI=1S/C67H122N12O12/c1-26-30-31-45(17)57(81)56-61(85)69-47(27-2)62(86)72(19)38-53(80)73(20)49(34-39(5)6)60(84)71-54(43(13)14)66(90)74(21)50(35-40(7)8)59(83)68-46(18)58(82)70-48(32-33-79(28-3)29-4)63(87)75(22)51(36-41(9)10)64(88)76(23)52(37-42(11)12)65(89)77(24)55(44(15)16)67(91)78(56)25/h26,30,39-52,54-57,81H,27-29,31-38H2,1-25H3,(H,68,83)(H,69,85)(H,70,82)(H,71,84)/b30-26+/t45-,46+,47+,48-,49+,50+,51+,52+,54+,55+,56+,57-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	55.9	n/a	n/a	n/a	n/a	n/a	n/a
SCYNEXIS, Inc. Curated by ChEMBL					Assay Description Binding affinity to cyclophilin B by ELISA				Bioorg Med Chem Lett 20: 6542-6 (2010) Article DOI: 10.1016/j.bmcl.2010.09.036 BindingDB Entry DOI: 10.7270/Q2M909NJ
					More data for this Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A (Homo sapiens (Human))	BDBM50330196 ((3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-12-(2-(diet...) 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](CCN(CC)CC)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C |r| Show InChI InChI=1S/C67H122N12O12/c1-26-30-31-45(17)57(81)56-61(85)69-47(27-2)62(86)72(19)38-53(80)73(20)49(34-39(5)6)60(84)71-54(43(13)14)66(90)74(21)50(35-40(7)8)59(83)68-46(18)58(82)70-48(32-33-79(28-3)29-4)63(87)75(22)51(36-41(9)10)64(88)76(23)52(37-42(11)12)65(89)77(24)55(44(15)16)67(91)78(56)25/h26,30,39-52,54-57,81H,27-29,31-38H2,1-25H3,(H,68,83)(H,69,85)(H,70,82)(H,71,84)/b30-26+/t45-,46+,47+,48-,49+,50+,51+,52+,54+,55+,56+,57-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	65.2	n/a	n/a	n/a	n/a	n/a	n/a
SCYNEXIS, Inc. Curated by ChEMBL					Assay Description Binding affinity to cyclophilin A by ELISA				Bioorg Med Chem Lett 20: 6542-6 (2010) Article DOI: 10.1016/j.bmcl.2010.09.036 BindingDB Entry DOI: 10.7270/Q2M909NJ
					More data for this Ligand-Target Pair