BDBM50330198 (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-12-(4-(diethylamino)butyl)-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::CHEMBL1269596

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](CCCCN(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=PTAMDDBGJFEMQE-NIIRDHPOSA-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 = 50330198   

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))	BDBM50330198 ((3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-12-(4-(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](CCCCN(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/C69H126N12O12/c1-26-30-33-47(17)59(83)58-63(87)71-49(27-2)64(88)74(19)40-55(82)75(20)51(36-41(5)6)62(86)73-56(45(13)14)68(92)76(21)52(37-42(7)8)61(85)70-48(18)60(84)72-50(34-31-32-35-81(28-3)29-4)65(89)77(22)53(38-43(9)10)66(90)78(23)54(39-44(11)12)67(91)79(24)57(46(15)16)69(93)80(58)25/h26,30,41-54,56-59,83H,27-29,31-40H2,1-25H3,(H,70,85)(H,71,87)(H,72,84)(H,73,86)/b30-26+/t47-,48+,49+,50-,51+,52+,53+,54+,56+,57+,58+,59-/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	19.8	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))	BDBM50330198 ((3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-12-(4-(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](CCCCN(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/C69H126N12O12/c1-26-30-33-47(17)59(83)58-63(87)71-49(27-2)64(88)74(19)40-55(82)75(20)51(36-41(5)6)62(86)73-56(45(13)14)68(92)76(21)52(37-42(7)8)61(85)70-48(18)60(84)72-50(34-31-32-35-81(28-3)29-4)65(89)77(22)53(38-43(9)10)66(90)78(23)54(39-44(11)12)67(91)79(24)57(46(15)16)69(93)80(58)25/h26,30,41-54,56-59,83H,27-29,31-40H2,1-25H3,(H,70,85)(H,71,87)(H,72,84)(H,73,86)/b30-26+/t47-,48+,49+,50-,51+,52+,53+,54+,56+,57+,58+,59-/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	26.6	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