BDBM50492317 CHEMBL2398126

SMILES: CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@]1(C)CCC\C=C/CCC[C@](C)(N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](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=NSFNXUDANKUEJM-DHIRYDGNSA-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 = 50492317   

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)	BDBM50492317 (CHEMBL2398126) Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@]1(C)CCC\C=C/CCC[C@](C)(N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O |r,c:30| Show InChI InChI=1S/C75H111N17O14/c1-44(2)37-56(66(99)83-46(5)62(95)82-43-61(94)85-54(28-22-36-80-73(77)78)64(97)90-60(70(103)104)41-50-42-81-53-26-17-16-25-52(50)53)88-65(98)55(27-18-21-35-76)86-67(100)57(38-45(3)4)91-72(106)75(8)34-20-12-10-9-11-19-33-74(7,79)71(105)84-47(6)63(96)87-58(40-49-29-31-51(93)32-30-49)68(101)89-59(69(102)92-75)39-48-23-14-13-15-24-48/h9-10,13-17,23-26,29-32,42,44-47,54-60,81,93H,11-12,18-22,27-28,33-41,43,76,79H2,1-8H3,(H,82,95)(H,83,99)(H,84,105)(H,85,94)(H,86,100)(H,87,96)(H,88,98)(H,89,101)(H,90,97)(H,91,106)(H,92,102)(H,103,104)(H4,77,78,80)/b10-9-/t46-,47-,54-,55-,56-,57-,58-,59-,60-,74-,75-/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.90E+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)	BDBM50492317 (CHEMBL2398126) Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@]1(C)CCC\C=C/CCC[C@](C)(N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O |r,c:30| Show InChI InChI=1S/C75H111N17O14/c1-44(2)37-56(66(99)83-46(5)62(95)82-43-61(94)85-54(28-22-36-80-73(77)78)64(97)90-60(70(103)104)41-50-42-81-53-26-17-16-25-52(50)53)88-65(98)55(27-18-21-35-76)86-67(100)57(38-45(3)4)91-72(106)75(8)34-20-12-10-9-11-19-33-74(7,79)71(105)84-47(6)63(96)87-58(40-49-29-31-51(93)32-30-49)68(101)89-59(69(102)92-75)39-48-23-14-13-15-24-48/h9-10,13-17,23-26,29-32,42,44-47,54-60,81,93H,11-12,18-22,27-28,33-41,43,76,79H2,1-8H3,(H,82,95)(H,83,99)(H,84,105)(H,85,94)(H,86,100)(H,87,96)(H,88,98)(H,89,101)(H,90,97)(H,91,106)(H,92,102)(H,103,104)(H4,77,78,80)/b10-9-/t46-,47-,54-,55-,56-,57-,58-,59-,60-,74-,75-/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.30E+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
Integrase (Human immunodeficiency virus 1)	BDBM50492317 (CHEMBL2398126) Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@]1(C)CCC\C=C/CCC[C@](C)(N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O |r,c:30| Show InChI InChI=1S/C75H111N17O14/c1-44(2)37-56(66(99)83-46(5)62(95)82-43-61(94)85-54(28-22-36-80-73(77)78)64(97)90-60(70(103)104)41-50-42-81-53-26-17-16-25-52(50)53)88-65(98)55(27-18-21-35-76)86-67(100)57(38-45(3)4)91-72(106)75(8)34-20-12-10-9-11-19-33-74(7,79)71(105)84-47(6)63(96)87-58(40-49-29-31-51(93)32-30-49)68(101)89-59(69(102)92-75)39-48-23-14-13-15-24-48/h9-10,13-17,23-26,29-32,42,44-47,54-60,81,93H,11-12,18-22,27-28,33-41,43,76,79H2,1-8H3,(H,82,95)(H,83,99)(H,84,105)(H,85,94)(H,86,100)(H,87,96)(H,88,98)(H,89,101)(H,90,97)(H,91,106)(H,92,102)(H,103,104)(H4,77,78,80)/b10-9-/t46-,47-,54-,55-,56-,57-,58-,59-,60-,74-,75-/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