BDBM50136311 CHEMBL3752264

SMILES: CSCC[C@H](NC(=O)CNC(=O)C(CC1CCCCC1)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=NNDKCQVXRNTGHN-LTMRQLBCSA-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 = 50136311   

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))	BDBM50136311 (CHEMBL3752264) Show SMILES CSCC[C@H](NC(=O)CNC(=O)C(CC1CCCCC1)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/C85H142N22O21S2/c1-46(2)38-61(80(123)102-66(45-108)71(88)114)98-82(125)65-42-55-44-107(106-105-55)35-23-20-30-56(74(117)90-48(5)72(115)97-64(41-54-26-16-13-17-27-54)81(124)95-58(76(119)99-65)29-19-22-34-87)93-75(118)57(28-18-21-33-86)94-79(122)62(39-47(3)4)100-83(126)69(50(7)110)103-78(121)60(32-37-130-11)96-77(120)59(31-36-129-10)92-67(113)43-89-73(116)63(40-53-24-14-12-15-25-53)101-84(127)70(51(8)111)104-85(128)68(49(6)109)91-52(9)112/h13,16-17,26-27,44,46-51,53,56-66,68-70,108-111H,12,14-15,18-25,28-43,45,86-87H2,1-11H3,(H2,88,114)(H,89,116)(H,90,117)(H,91,112)(H,92,113)(H,93,118)(H,94,122)(H,95,124)(H,96,120)(H,97,115)(H,98,125)(H,99,119)(H,100,126)(H,101,127)(H,102,123)(H,103,121)(H,104,128)/t48-,49+,50+,51+,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	32	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))	BDBM50136311 (CHEMBL3752264) Show SMILES CSCC[C@H](NC(=O)CNC(=O)C(CC1CCCCC1)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/C85H142N22O21S2/c1-46(2)38-61(80(123)102-66(45-108)71(88)114)98-82(125)65-42-55-44-107(106-105-55)35-23-20-30-56(74(117)90-48(5)72(115)97-64(41-54-26-16-13-17-27-54)81(124)95-58(76(119)99-65)29-19-22-34-87)93-75(118)57(28-18-21-33-86)94-79(122)62(39-47(3)4)100-83(126)69(50(7)110)103-78(121)60(32-37-130-11)96-77(120)59(31-36-129-10)92-67(113)43-89-73(116)63(40-53-24-14-12-15-25-53)101-84(127)70(51(8)111)104-85(128)68(49(6)109)91-52(9)112/h13,16-17,26-27,44,46-51,53,56-66,68-70,108-111H,12,14-15,18-25,28-43,45,86-87H2,1-11H3,(H2,88,114)(H,89,116)(H,90,117)(H,91,112)(H,92,113)(H,93,118)(H,94,122)(H,95,124)(H,96,120)(H,97,115)(H,98,125)(H,99,119)(H,100,126)(H,101,127)(H,102,123)(H,103,121)(H,104,128)/t48-,49+,50+,51+,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	180	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