BDBM50480328 GOSSYPOL ACETIC ACID::Gossypol acetic acid

SMILES: CC(C)c1c(OC(C)=O)c(OC(C)=O)c(C=O)c2c(OC(C)=O)c(c(C)cc12)-c1c(C)cc2c(C(C)C)c(OC(C)=O)c(OC(C)=O)c(C=O)c2c1OC(C)=O

InChI Key: InChIKey=LJKDPUCDUDLUOM-UHFFFAOYSA-N

Data: 1 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 1 hit for monomerid = 50480328   

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
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50480328 (GOSSYPOL ACETIC ACID | Gossypol acetic acid) Show SMILES CC(C)c1c(OC(C)=O)c(OC(C)=O)c(C=O)c2c(OC(C)=O)c(c(C)cc12)-c1c(C)cc2c(C(C)C)c(OC(C)=O)c(OC(C)=O)c(C=O)c2c1OC(C)=O |(6.96,-3.81,;7.73,-5.15,;9.27,-5.15,;6.96,-6.48,;7.73,-7.82,;9.27,-7.82,;10.04,-9.14,;9.27,-10.48,;11.57,-9.14,;6.96,-9.14,;7.73,-10.48,;6.96,-11.8,;7.73,-13.14,;5.42,-11.8,;5.42,-9.14,;4.65,-10.48,;3.12,-10.48,;4.65,-7.82,;3.12,-7.82,;2.43,-9.69,;.99,-10.22,;-.35,-9.45,;.85,-11.75,;2.35,-6.48,;3.12,-5.15,;2.35,-3.81,;4.65,-5.15,;5.42,-6.48,;.38,-6.13,;-.39,-7.47,;.38,-8.8,;-1.93,-7.47,;-2.7,-6.13,;-4.24,-6.13,;-5.01,-7.47,;-4.13,-8.73,;-6.52,-7.73,;-5.01,-4.8,;-7.01,-4.8,;-8.29,-6.33,;-9.78,-5.93,;-8.03,-7.85,;-4.24,-3.47,;-5.01,-2.13,;-6.54,-2.13,;-7.32,-3.47,;-7.32,-.81,;-2.7,-3.47,;-2.17,-2.02,;-3.16,-.85,;-1.93,-4.8,;-.39,-4.8,;.6,-3.07,;-.07,-1.19,;1.01,-.1,;-1.52,-.66,)| Show InChI InChI=1S/C42H42O14/c1-17(2)31-27-13-19(5)33(39(53-23(9)47)35(27)29(15-43)37(51-21(7)45)41(31)55-25(11)49)34-20(6)14-28-32(18(3)4)42(56-26(12)50)38(52-22(8)46)30(16-44)36(28)40(34)54-24(10)48/h13-18H,1-12H3	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	<1.94E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois Curated by ChEMBL					Assay Description Inhibition of HIV1 RT				J Nat Prod 54: 143-54 Article DOI: 10.1021/np50073a012 BindingDB Entry DOI: 10.7270/Q2NK3HTG
					More data for this Ligand-Target Pair