BDBM79301 MLS002280554::SMR001318322::cid_42628596

SMILES: CSCCCc1cn(nn1)[C@@H](CO)C(=O)NCCCCCCCCCCC(=O)N1CCN(CC1)c1nc(NCCOCCOCCOCC#C)nc(n1)N1CCN(CC1)C(=O)CCCCCCCCCCNC(=O)[C@H](CCCCN)n1cc(CCO)nn1

InChI Key: InChIKey=XONYCQCRSJILID-PJYGOTMFSA-N

Data: 6 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 6 hits for monomerid = 79301   

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
ubiquitin-conjugating enzyme E2 N (Homo sapiens (Human))	BDBM79301 (MLS002280554 | SMR001318322 | cid_42628596) Show SMILES CSCCCc1cn(nn1)[C@@H](CO)C(=O)NCCCCCCCCCCC(=O)N1CCN(CC1)c1nc(NCCOCCOCCOCC#C)nc(n1)N1CCN(CC1)C(=O)CCCCCCCCCCNC(=O)[C@H](CCCCN)n1cc(CCO)nn1 Show InChI InChI=1S/C61H105N17O9S/c1-3-41-85-43-45-87-46-44-86-42-31-65-59-66-60(75-36-32-73(33-37-75)55(81)25-16-12-8-4-6-10-14-20-29-63-57(83)53(24-18-19-28-62)77-49-52(27-40-79)70-71-77)68-61(67-59)76-38-34-74(35-39-76)56(82)26-17-13-9-5-7-11-15-21-30-64-58(84)54(50-80)78-48-51(69-72-78)23-22-47-88-2/h1,48-49,53-54,79-80H,4-47,50,62H2,2H3,(H,63,83)(H,64,84)(H,65,66,67,68)/t53-,54-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	PCBioAssay	n/a	n/a	5.71E+3	n/a	n/a	n/a	n/a	n/a	n/a
Burnham Center for Chemical Genomics Curated by PubChem BioAssay					Assay Description Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego CA...				PubChem Bioassay (2011) BindingDB Entry DOI: 10.7270/Q2SB4462
					More data for this Ligand-Target Pair
Bfl-1 (Mus musculus (Mouse))	BDBM79301 (MLS002280554 | SMR001318322 | cid_42628596) Show SMILES CSCCCc1cn(nn1)[C@@H](CO)C(=O)NCCCCCCCCCCC(=O)N1CCN(CC1)c1nc(NCCOCCOCCOCC#C)nc(n1)N1CCN(CC1)C(=O)CCCCCCCCCCNC(=O)[C@H](CCCCN)n1cc(CCO)nn1 Show InChI InChI=1S/C61H105N17O9S/c1-3-41-85-43-45-87-46-44-86-42-31-65-59-66-60(75-36-32-73(33-37-75)55(81)25-16-12-8-4-6-10-14-20-29-63-57(83)53(24-18-19-28-62)77-49-52(27-40-79)70-71-77)68-61(67-59)76-38-34-74(35-39-76)56(82)26-17-13-9-5-7-11-15-21-30-64-58(84)54(50-80)78-48-51(69-72-78)23-22-47-88-2/h1,48-49,53-54,79-80H,4-47,50,62H2,2H3,(H,63,83)(H,64,84)(H,65,66,67,68)/t53-,54-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	PCBioAssay	n/a	n/a	1.42E+4	n/a	n/a	n/a	n/a	n/a	n/a
Burnham Center for Chemical Genomics Curated by PubChem BioAssay					Assay Description Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego CA...				PubChem Bioassay (2011) BindingDB Entry DOI: 10.7270/Q25D8Q92
					More data for this Ligand-Target Pair
Apoptotic peptidase activating factor 1 (Homo sapiens (Human))	BDBM79301 (MLS002280554 | SMR001318322 | cid_42628596) Show SMILES CSCCCc1cn(nn1)[C@@H](CO)C(=O)NCCCCCCCCCCC(=O)N1CCN(CC1)c1nc(NCCOCCOCCOCC#C)nc(n1)N1CCN(CC1)C(=O)CCCCCCCCCCNC(=O)[C@H](CCCCN)n1cc(CCO)nn1 Show InChI InChI=1S/C61H105N17O9S/c1-3-41-85-43-45-87-46-44-86-42-31-65-59-66-60(75-36-32-73(33-37-75)55(81)25-16-12-8-4-6-10-14-20-29-63-57(83)53(24-18-19-28-62)77-49-52(27-40-79)70-71-77)68-61(67-59)76-38-34-74(35-39-76)56(82)26-17-13-9-5-7-11-15-21-30-64-58(84)54(50-80)78-48-51(69-72-78)23-22-47-88-2/h1,48-49,53-54,79-80H,4-47,50,62H2,2H3,(H,63,83)(H,64,84)(H,65,66,67,68)/t53-,54-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	PCBioAssay	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Burnham Center for Chemical Genomics Curated by PubChem BioAssay					Assay Description Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBIMR, San Diego, C...				PubChem Bioassay (2011) BindingDB Entry DOI: 10.7270/Q2F18X8S
					More data for this Ligand-Target Pair
Caspase-9 (Homo sapiens (Human))	BDBM79301 (MLS002280554 | SMR001318322 | cid_42628596) Show SMILES CSCCCc1cn(nn1)[C@@H](CO)C(=O)NCCCCCCCCCCC(=O)N1CCN(CC1)c1nc(NCCOCCOCCOCC#C)nc(n1)N1CCN(CC1)C(=O)CCCCCCCCCCNC(=O)[C@H](CCCCN)n1cc(CCO)nn1 Show InChI InChI=1S/C61H105N17O9S/c1-3-41-85-43-45-87-46-44-86-42-31-65-59-66-60(75-36-32-73(33-37-75)55(81)25-16-12-8-4-6-10-14-20-29-63-57(83)53(24-18-19-28-62)77-49-52(27-40-79)70-71-77)68-61(67-59)76-38-34-74(35-39-76)56(82)26-17-13-9-5-7-11-15-21-30-64-58(84)54(50-80)78-48-51(69-72-78)23-22-47-88-2/h1,48-49,53-54,79-80H,4-47,50,62H2,2H3,(H,63,83)(H,64,84)(H,65,66,67,68)/t53-,54-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	PCBioAssay	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Burnham Center for Chemical Genomics Curated by PubChem BioAssay					Assay Description Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBIMR, San Diego, C...				PubChem Bioassay (2011) BindingDB Entry DOI: 10.7270/Q25M647F
					More data for this Ligand-Target Pair
Apoptotic peptidase activating factor 1 (Homo sapiens (Human))	BDBM79301 (MLS002280554 | SMR001318322 | cid_42628596) Show SMILES CSCCCc1cn(nn1)[C@@H](CO)C(=O)NCCCCCCCCCCC(=O)N1CCN(CC1)c1nc(NCCOCCOCCOCC#C)nc(n1)N1CCN(CC1)C(=O)CCCCCCCCCCNC(=O)[C@H](CCCCN)n1cc(CCO)nn1 Show InChI InChI=1S/C61H105N17O9S/c1-3-41-85-43-45-87-46-44-86-42-31-65-59-66-60(75-36-32-73(33-37-75)55(81)25-16-12-8-4-6-10-14-20-29-63-57(83)53(24-18-19-28-62)77-49-52(27-40-79)70-71-77)68-61(67-59)76-38-34-74(35-39-76)56(82)26-17-13-9-5-7-11-15-21-30-64-58(84)54(50-80)78-48-51(69-72-78)23-22-47-88-2/h1,48-49,53-54,79-80H,4-47,50,62H2,2H3,(H,63,83)(H,64,84)(H,65,66,67,68)/t53-,54-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	PCBioAssay	n/a	n/a	3.63E+4	n/a	n/a	n/a	n/a	n/a	n/a
Burnham Center for Chemical Genomics Curated by PubChem BioAssay					Assay Description Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBIMR, San Diego, C...				PubChem Bioassay (2011) BindingDB Entry DOI: 10.7270/Q2JS9NZB
					More data for this Ligand-Target Pair
ubiquitin-conjugating enzyme E2 N (Homo sapiens (Human))	BDBM79301 (MLS002280554 | SMR001318322 | cid_42628596) Show SMILES CSCCCc1cn(nn1)[C@@H](CO)C(=O)NCCCCCCCCCCC(=O)N1CCN(CC1)c1nc(NCCOCCOCCOCC#C)nc(n1)N1CCN(CC1)C(=O)CCCCCCCCCCNC(=O)[C@H](CCCCN)n1cc(CCO)nn1 Show InChI InChI=1S/C61H105N17O9S/c1-3-41-85-43-45-87-46-44-86-42-31-65-59-66-60(75-36-32-73(33-37-75)55(81)25-16-12-8-4-6-10-14-20-29-63-57(83)53(24-18-19-28-62)77-49-52(27-40-79)70-71-77)68-61(67-59)76-38-34-74(35-39-76)56(82)26-17-13-9-5-7-11-15-21-30-64-58(84)54(50-80)78-48-51(69-72-78)23-22-47-88-2/h1,48-49,53-54,79-80H,4-47,50,62H2,2H3,(H,63,83)(H,64,84)(H,65,66,67,68)/t53-,54-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	PCBioAssay	n/a	n/a	7.84E+3	n/a	n/a	n/a	n/a	n/a	n/a
Burnham Center for Chemical Genomics Curated by PubChem BioAssay					Assay Description Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego CA...				PubChem Bioassay (2011) BindingDB Entry DOI: 10.7270/Q2X34VX0
					More data for this Ligand-Target Pair