BDBM50088351 2-[2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-13-methylcarbonyloxy-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25(29),26-octaen-27-yloxy]acetic acid::CHEMBL216962

SMILES: COC1\C=C\OC2(C)Oc3c(C2=O)c2c(O)c(C=NN4C(C)CN(Cc5ccc(cc5)[N+]([O-])=O)CC4C)c(NC(=O)\C(C)=C/C=C/C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)c(O)c2c(O)c3C

InChI Key: InChIKey=GCIFILZADFJJJZ-NDQWUTJDSA-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 = 50088351   

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
Human immunodeficiency virus type 1 integrase (Human immunodeficiency virus 1)	BDBM50088351 (2-[2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16...) Show SMILES COC1\C=C\OC2(C)Oc3c(C2=O)c2c(O)c(C=NN4C(C)CN(Cc5ccc(cc5)[N+]([O-])=O)CC4C)c(NC(=O)\C(C)=C/C=C/C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)c(O)c2c(O)c3C |c:45,t:3,47| Show InChI InChI=1S/C51H65N5O14/c1-25-13-12-14-26(2)50(64)53-41-36(21-52-55-27(3)22-54(23-28(55)4)24-34-15-17-35(18-16-34)56(65)66)45(61)38-39(46(41)62)44(60)32(8)48-40(38)49(63)51(10,70-48)68-20-19-37(67-11)29(5)47(69-33(9)57)31(7)43(59)30(6)42(25)58/h12-21,25,27-31,37,42-43,47,58-62H,22-24H2,1-11H3,(H,53,64)/b13-12+,20-19+,26-14-,52-21?	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.06E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibition of HIV-1 integrase, under 1 uM for the 3''-preprocessing				J Med Chem 43: 2100-14 (2000) BindingDB Entry DOI: 10.7270/Q27D2VTS
					More data for this Ligand-Target Pair
Human immunodeficiency virus type 1 integrase (Human immunodeficiency virus 1)	BDBM50088351 (2-[2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16...) Show SMILES COC1\C=C\OC2(C)Oc3c(C2=O)c2c(O)c(C=NN4C(C)CN(Cc5ccc(cc5)[N+]([O-])=O)CC4C)c(NC(=O)\C(C)=C/C=C/C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)c(O)c2c(O)c3C |c:45,t:3,47| Show InChI InChI=1S/C51H65N5O14/c1-25-13-12-14-26(2)50(64)53-41-36(21-52-55-27(3)22-54(23-28(55)4)24-34-15-17-35(18-16-34)56(65)66)45(61)38-39(46(41)62)44(60)32(8)48-40(38)49(63)51(10,70-48)68-20-19-37(67-11)29(5)47(69-33(9)57)31(7)43(59)30(6)42(25)58/h12-21,25,27-31,37,42-43,47,58-62H,22-24H2,1-11H3,(H,53,64)/b13-12+,20-19+,26-14-,52-21?	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.97E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Tested for inhibition of HIV-1 integrase, under 1 uM for the strand transfer				J Med Chem 43: 2100-14 (2000) BindingDB Entry DOI: 10.7270/Q27D2VTS
					More data for this Ligand-Target Pair