BDBM50492309 CHEMBL2398136

SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@](C)(CCCC=C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@](C)(CCCC=C)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O

InChI Key: InChIKey=JNFWEAWCVOCLAR-GVPIRDGTSA-N

Data: 3 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 3 hits for monomerid = 50492309   

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
Integrase (Human immunodeficiency virus 1)	BDBM50492309 (CHEMBL2398136) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@](C)(CCCC=C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@](C)(CCCC=C)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O |r| Show InChI InChI=1S/C78H116N16O15/c1-13-16-23-35-77(11,74(108)84-44-62(97)86-56(30-25-37-82-76(80)81)66(99)90-61(73(106)107)42-52-43-83-55-29-22-21-28-54(52)55)93-69(102)58(39-46(6)7)89-72(105)64(47(8)15-3)92-68(101)57(38-45(4)5)91-75(109)78(12,36-24-17-14-2)94-70(103)60(40-50-26-19-18-20-27-50)88-67(100)59(41-51-31-33-53(96)34-32-51)87-65(98)48(9)85-71(104)63(79)49(10)95/h13-14,18-22,26-29,31-34,43,45-49,56-61,63-64,83,95-96H,1-2,15-17,23-25,30,35-42,44,79H2,3-12H3,(H,84,108)(H,85,104)(H,86,97)(H,87,98)(H,88,100)(H,89,105)(H,90,99)(H,91,109)(H,92,101)(H,93,102)(H,94,103)(H,106,107)(H4,80,81,82)/t47-,48-,49+,56-,57-,58-,59-,60-,61-,63-,64-,77-,78-/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Shanghai Institute of Materia Medica Curated by ChEMBL					Assay Description Inhibition of HIV-1 His6-tagged integrase assessed as inhibition of LEDGF/p75-integrase interaction incubated 30 mins prior to flag-tagged LEDGF/p75 ...				J Med Chem 56: 5601-12 (2013) Article DOI: 10.1021/jm4006516 BindingDB Entry DOI: 10.7270/Q2VX0KFJ
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50492309 (CHEMBL2398136) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@](C)(CCCC=C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@](C)(CCCC=C)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O |r| Show InChI InChI=1S/C78H116N16O15/c1-13-16-23-35-77(11,74(108)84-44-62(97)86-56(30-25-37-82-76(80)81)66(99)90-61(73(106)107)42-52-43-83-55-29-22-21-28-54(52)55)93-69(102)58(39-46(6)7)89-72(105)64(47(8)15-3)92-68(101)57(38-45(4)5)91-75(109)78(12,36-24-17-14-2)94-70(103)60(40-50-26-19-18-20-27-50)88-67(100)59(41-51-31-33-53(96)34-32-51)87-65(98)48(9)85-71(104)63(79)49(10)95/h13-14,18-22,26-29,31-34,43,45-49,56-61,63-64,83,95-96H,1-2,15-17,23-25,30,35-42,44,79H2,3-12H3,(H,84,108)(H,85,104)(H,86,97)(H,87,98)(H,88,100)(H,89,105)(H,90,99)(H,91,109)(H,92,101)(H,93,102)(H,94,103)(H,106,107)(H4,80,81,82)/t47-,48-,49+,56-,57-,58-,59-,60-,61-,63-,64-,77-,78-/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.10E+4	n/a	n/a	n/a	n/a	n/a	n/a
Shanghai Institute of Materia Medica Curated by ChEMBL					Assay Description Inhibition of wild type HIV-1 integrase strand transfer activity after 30 mins				J Med Chem 56: 5601-12 (2013) Article DOI: 10.1021/jm4006516 BindingDB Entry DOI: 10.7270/Q2VX0KFJ
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50492309 (CHEMBL2398136) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@](C)(CCCC=C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@](C)(CCCC=C)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O |r| Show InChI InChI=1S/C78H116N16O15/c1-13-16-23-35-77(11,74(108)84-44-62(97)86-56(30-25-37-82-76(80)81)66(99)90-61(73(106)107)42-52-43-83-55-29-22-21-28-54(52)55)93-69(102)58(39-46(6)7)89-72(105)64(47(8)15-3)92-68(101)57(38-45(4)5)91-75(109)78(12,36-24-17-14-2)94-70(103)60(40-50-26-19-18-20-27-50)88-67(100)59(41-51-31-33-53(96)34-32-51)87-65(98)48(9)85-71(104)63(79)49(10)95/h13-14,18-22,26-29,31-34,43,45-49,56-61,63-64,83,95-96H,1-2,15-17,23-25,30,35-42,44,79H2,3-12H3,(H,84,108)(H,85,104)(H,86,97)(H,87,98)(H,88,100)(H,89,105)(H,90,99)(H,91,109)(H,92,101)(H,93,102)(H,94,103)(H,106,107)(H4,80,81,82)/t47-,48-,49+,56-,57-,58-,59-,60-,61-,63-,64-,77-,78-/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
Shanghai Institute of Materia Medica Curated by ChEMBL					Assay Description Inhibition of wild type HIV-1 integrase 3' processing activity after 30 mins				J Med Chem 56: 5601-12 (2013) Article DOI: 10.1021/jm4006516 BindingDB Entry DOI: 10.7270/Q2VX0KFJ
					More data for this Ligand-Target Pair