BDBM257521 US9505773, 14

SMILES: CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H](CC(O)CC(=O)[C@H](C)\C=C(C)\[C@@H](O)CC(=O)[C@@H](C)C[C@H](C)\C=C\C=C\C=C1/C)[C@H](C)C[C@H]1CC[C@H](O)CC1

InChI Key: InChIKey=LIIHOHLVXJDOST-YTDJKHMDSA-N

Data: 1 KI

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 1 hit for monomerid = 257521   

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
Peptidyl-prolyl cis-trans isomerase FKBP1A (Homo sapiens (Human))	BDBM257521 (US9505773, 14) Show SMILES CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H](CC(O)CC(=O)[C@H](C)\C=C(C)\[C@@H](O)CC(=O)[C@@H](C)C[C@H](C)\C=C\C=C\C=C1/C)[C@H](C)C[C@H]1CC[C@H](O)CC1 |r,wU:21.22,7.7,9.9,37.39,42.44,60.63,wD:4.11,45.47,25.56,54.57,57.59,32.34,2.1,c:36,t:49,51,53,(-4.64,-8.27,;-3.3,-7.52,;-3.27,-5.98,;-4.67,-6.54,;-6,-5.78,;-7.34,-6.54,;-8.67,-5.78,;-8.67,-4.23,;-10,-3.47,;-7.34,-3.47,;-8.67,-2.69,;-6,-4.23,;-7.34,-1.93,;-8.67,-1.15,;-6,-1.15,;-4.67,-1.93,;-6,.38,;-7.34,1.15,;-7.34,2.69,;-6,3.47,;-4.67,2.69,;-4.67,1.15,;-3.33,.38,;-3.33,-1.15,;-2,1.15,;-2,2.69,;-.67,3.47,;.67,2.69,;.67,1.15,;2,3.47,;3.33,2.69,;3.33,1.15,;4.67,3.47,;4.67,5,;6,2.69,;6,1.15,;4.67,.38,;7.34,.38,;8.67,1.15,;7.34,-1.15,;8.67,-1.93,;10,-1.15,;8.67,-3.47,;7.34,-4.23,;7.34,-5.78,;6,-6.54,;6,-8.08,;4.67,-5.78,;3.33,-6.54,;2,-5.78,;.67,-6.54,;-.67,-5.78,;-2,-6.54,;-2,-8.08,;-3.33,3.47,;-4.67,4.23,;-3.33,5,;-2,5.78,;-.67,5,;.67,5.78,;.67,7.31,;2,8.08,;-.67,8.08,;-2,7.31,)| Show InChI InChI=1S/C51H79NO12/c1-31-14-10-9-11-15-32(2)46(62-8)29-41-22-17-37(7)51(61,64-41)48(58)49(59)52-23-13-12-16-42(52)50(60)63-47(36(6)26-38-18-20-39(53)21-19-38)28-40(54)27-43(55)34(4)25-35(5)45(57)30-44(56)33(3)24-31/h9-11,14-15,25,31,33-34,36-42,45-47,53-54,57,61H,12-13,16-24,26-30H2,1-8H3/b11-9+,14-10+,32-15+,35-25+/t31-,33+,34-,36-,37-,38-,39-,40?,41+,42+,45+,46+,47+,51-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	6.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Isomerase Therapeutics Ltd. US Patent					Assay Description The assay was conducted at 10° C. in 50 mM Tris buffer at pH8.0, 50 μM DTT, 100 mM NaCl, 0.005% NP40 with 6 nM FKBP12 and 60 μM substrate (...				US Patent US9505773 (2016) BindingDB Entry DOI: 10.7270/Q2P849TK
					More data for this Ligand-Target Pair