BDBM50136318 CHEMBL3752561

SMILES: CSCC[C@H](NC(=O)CNC(=O)C(Cc1ccccc1Cl)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H]1CCCCn2cc(C[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](C)NC1=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(N)=O)nn2

InChI Key: InChIKey=IMALDMTYLCUSBN-ITINEMRRSA-N

Data: 1 KI  1 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 = 50136318   

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
Telomeric repeat-binding factor 2-interacting protein 1 (Homo sapiens (Human))	BDBM50136318 (CHEMBL3752561) Show SMILES CSCC[C@H](NC(=O)CNC(=O)C(Cc1ccccc1Cl)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H]1CCCCn2cc(C[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](C)NC1=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(N)=O)nn2 |r| Show InChI InChI=1S/C85H135ClN22O21S2/c1-45(2)37-61(80(124)103-66(44-109)71(89)115)99-82(126)65-41-54-43-108(107-106-54)34-22-19-29-56(74(118)91-47(5)72(116)98-63(39-52-23-13-12-14-24-52)81(125)96-58(76(120)100-65)28-18-21-33-88)94-75(119)57(27-17-20-32-87)95-79(123)62(38-46(3)4)101-83(127)69(49(7)111)104-78(122)60(31-36-131-11)97-77(121)59(30-35-130-10)93-67(114)42-90-73(117)64(40-53-25-15-16-26-55(53)86)102-84(128)70(50(8)112)105-85(129)68(48(6)110)92-51(9)113/h12-16,23-26,43,45-50,56-66,68-70,109-112H,17-22,27-42,44,87-88H2,1-11H3,(H2,89,115)(H,90,117)(H,91,118)(H,92,113)(H,93,114)(H,94,119)(H,95,123)(H,96,125)(H,97,121)(H,98,116)(H,99,126)(H,100,120)(H,101,127)(H,102,128)(H,103,124)(H,104,122)(H,105,129)/t47-,48+,49+,50+,56-,57-,58-,59-,60-,61-,62-,63-,64?,65+,66-,68-,69-,70-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	7	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Curated by ChEMBL					Assay Description Competitive binding to RAP1 (unknown origin) incubated for 1 hr by fluorescence polarization-based binding assay				J Med Chem 59: 328-34 (2016) BindingDB Entry DOI: 10.7270/Q2MP553D
					More data for this Ligand-Target Pair
Telomeric repeat-binding factor 2-interacting protein 1 (Homo sapiens (Human))	BDBM50136318 (CHEMBL3752561) Show SMILES CSCC[C@H](NC(=O)CNC(=O)C(Cc1ccccc1Cl)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H]1CCCCn2cc(C[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](C)NC1=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(N)=O)nn2 |r| Show InChI InChI=1S/C85H135ClN22O21S2/c1-45(2)37-61(80(124)103-66(44-109)71(89)115)99-82(126)65-41-54-43-108(107-106-54)34-22-19-29-56(74(118)91-47(5)72(116)98-63(39-52-23-13-12-14-24-52)81(125)96-58(76(120)100-65)28-18-21-33-88)94-75(119)57(27-17-20-32-87)95-79(123)62(38-46(3)4)101-83(127)69(49(7)111)104-78(122)60(31-36-131-11)97-77(121)59(30-35-130-10)93-67(114)42-90-73(117)64(40-53-25-15-16-26-55(53)86)102-84(128)70(50(8)112)105-85(129)68(48(6)110)92-51(9)113/h12-16,23-26,43,45-50,56-66,68-70,109-112H,17-22,27-42,44,87-88H2,1-11H3,(H2,89,115)(H,90,117)(H,91,118)(H,92,113)(H,93,114)(H,94,119)(H,95,123)(H,96,125)(H,97,121)(H,98,116)(H,99,126)(H,100,120)(H,101,127)(H,102,128)(H,103,124)(H,104,122)(H,105,129)/t47-,48+,49+,50+,56-,57-,58-,59-,60-,61-,62-,63-,64?,65+,66-,68-,69-,70-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	65	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Curated by ChEMBL					Assay Description Competitive binding to RAP1 (unknown origin) incubated for 1 hr by fluorescence polarization-based binding assay				J Med Chem 59: 328-34 (2016) BindingDB Entry DOI: 10.7270/Q2MP553D
					More data for this Ligand-Target Pair