BDBM50482700 CHEMBL1241178

SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(C)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O

InChI Key: InChIKey=VQKRGMYOAWQGCE-DAANGFKWSA-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 = 50482700   

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)	BDBM50482700 (CHEMBL1241178) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(C)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O |r| Show InChI InChI=1S/C153H266N62O33/c1-15-81(9)115(140(245)189-77-112(219)193-91(43-28-62-180-145(160)161)122(227)196-94(45-30-64-182-147(164)165)125(230)198-96(47-32-66-184-149(168)169)127(232)200-98(49-34-68-186-151(172)173)129(234)201-97(48-33-67-185-150(170)171)128(233)199-95(46-31-65-183-148(166)167)126(231)197-93(44-29-63-181-146(162)163)123(228)194-90(119(157)224)42-27-61-179-144(158)159)212-132(237)99(50-35-69-187-152(174)175)202-137(242)107(73-87-37-21-19-22-38-87)209-138(243)109(75-89-76-178-78-190-89)211-143(248)118(84(12)18-4)215-139(244)108(74-88-39-23-20-24-40-88)210-136(241)106(72-80(7)8)208-135(240)105(71-79(5)6)207-131(236)103(53-57-111(156)218)204-130(235)102(52-56-110(155)217)203-124(229)92(41-25-26-60-154)205-141(246)116(82(10)16-2)213-133(238)100(51-36-70-188-153(176)177)206-142(247)117(83(11)17-3)214-134(239)104(55-59-114(222)223)195-120(225)85(13)191-121(226)101(192-86(14)216)54-58-113(220)221/h19-24,37-40,76,78-85,90-109,115-118H,15-18,25-36,41-75,77,154H2,1-14H3,(H2,155,217)(H2,156,218)(H2,157,224)(H,178,190)(H,189,245)(H,191,226)(H,192,216)(H,193,219)(H,194,228)(H,195,225)(H,196,227)(H,197,231)(H,198,230)(H,199,233)(H,200,232)(H,201,234)(H,202,242)(H,203,229)(H,204,235)(H,205,246)(H,206,247)(H,207,236)(H,208,240)(H,209,243)(H,210,241)(H,211,248)(H,212,237)(H,213,238)(H,214,239)(H,215,244)(H,220,221)(H,222,223)(H4,158,159,179)(H4,160,161,180)(H4,162,163,181)(H4,164,165,182)(H4,166,167,183)(H4,168,169,184)(H4,170,171,185)(H4,172,173,186)(H4,174,175,187)(H4,176,177,188)/t81-,82-,83-,84-,85-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,115-,116-,117-,118-/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
Tokyo Medical and Dental University Curated by ChEMBL					Assay Description Inhibition of HIV1 integrase 3'-processing activity expressed in Escherichia coli after 60 mins				Bioorg Med Chem 18: 6771-5 (2010) Article DOI: 10.1016/j.bmc.2010.07.050 BindingDB Entry DOI: 10.7270/Q23N2661
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50482700 (CHEMBL1241178) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(C)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O |r| Show InChI InChI=1S/C153H266N62O33/c1-15-81(9)115(140(245)189-77-112(219)193-91(43-28-62-180-145(160)161)122(227)196-94(45-30-64-182-147(164)165)125(230)198-96(47-32-66-184-149(168)169)127(232)200-98(49-34-68-186-151(172)173)129(234)201-97(48-33-67-185-150(170)171)128(233)199-95(46-31-65-183-148(166)167)126(231)197-93(44-29-63-181-146(162)163)123(228)194-90(119(157)224)42-27-61-179-144(158)159)212-132(237)99(50-35-69-187-152(174)175)202-137(242)107(73-87-37-21-19-22-38-87)209-138(243)109(75-89-76-178-78-190-89)211-143(248)118(84(12)18-4)215-139(244)108(74-88-39-23-20-24-40-88)210-136(241)106(72-80(7)8)208-135(240)105(71-79(5)6)207-131(236)103(53-57-111(156)218)204-130(235)102(52-56-110(155)217)203-124(229)92(41-25-26-60-154)205-141(246)116(82(10)16-2)213-133(238)100(51-36-70-188-153(176)177)206-142(247)117(83(11)17-3)214-134(239)104(55-59-114(222)223)195-120(225)85(13)191-121(226)101(192-86(14)216)54-58-113(220)221/h19-24,37-40,76,78-85,90-109,115-118H,15-18,25-36,41-75,77,154H2,1-14H3,(H2,155,217)(H2,156,218)(H2,157,224)(H,178,190)(H,189,245)(H,191,226)(H,192,216)(H,193,219)(H,194,228)(H,195,225)(H,196,227)(H,197,231)(H,198,230)(H,199,233)(H,200,232)(H,201,234)(H,202,242)(H,203,229)(H,204,235)(H,205,246)(H,206,247)(H,207,236)(H,208,240)(H,209,243)(H,210,241)(H,211,248)(H,212,237)(H,213,238)(H,214,239)(H,215,244)(H,220,221)(H,222,223)(H4,158,159,179)(H4,160,161,180)(H4,162,163,181)(H4,164,165,182)(H4,166,167,183)(H4,168,169,184)(H4,170,171,185)(H4,172,173,186)(H4,174,175,187)(H4,176,177,188)/t81-,82-,83-,84-,85-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,115-,116-,117-,118-/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	31	n/a	n/a	n/a	n/a	n/a	n/a
Tokyo Medical and Dental University Curated by ChEMBL					Assay Description Inhibition of HIV1 integrase strand transfer activity expressed in Escherichia coli after 60 mins				Bioorg Med Chem 18: 6771-5 (2010) Article DOI: 10.1016/j.bmc.2010.07.050 BindingDB Entry DOI: 10.7270/Q23N2661
					More data for this Ligand-Target Pair