BDBM50459745 CHEMBL4210431

SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)C

InChI Key: InChIKey=JRIVTLCAZKSBNE-XSTSSERXSA-N

Data: 2 KI  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 4 hits for monomerid = 50459745   

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
Protein AF-9 (Homo sapiens)	BDBM50459745 (CHEMBL4210431) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)C |r| Show InChI InChI=1S/C40H70N8O9/c1-12-25(8)33(40(57)48-18-14-15-30(48)35(52)42-27(19-22(2)3)38(55)46(10)11)45-34(51)29(21-49)43-37(54)32(24(6)7)44-36(53)31-16-13-17-47(31)39(56)28(20-23(4)5)41-26(9)50/h22-25,27-33,49H,12-21H2,1-11H3,(H,41,50)(H,42,52)(H,43,54)(H,44,53)(H,45,51)/t25-,27-,28-,29-,30-,31-,32-,33-/m0/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	170	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Displacement of N-Flu-DOT1L from MBP-tagged AF9 (unknown origin) (487 to 568 residues) expressed in Escherichia coli BL21(DE3) measured after 3 hrs b...				ACS Med Chem Lett 9: 895-900 (2018) Article DOI: 10.1021/acsmedchemlett.8b00175 BindingDB Entry DOI: 10.7270/Q2DV1NHX
					More data for this Ligand-Target Pair
Protein ENL (Homo sapiens)	BDBM50459745 (CHEMBL4210431) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)C |r| Show InChI InChI=1S/C40H70N8O9/c1-12-25(8)33(40(57)48-18-14-15-30(48)35(52)42-27(19-22(2)3)38(55)46(10)11)45-34(51)29(21-49)43-37(54)32(24(6)7)44-36(53)31-16-13-17-47(31)39(56)28(20-23(4)5)41-26(9)50/h22-25,27-33,49H,12-21H2,1-11H3,(H,41,50)(H,42,52)(H,43,54)(H,44,53)(H,45,51)/t25-,27-,28-,29-,30-,31-,32-,33-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.01E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Displacement of N-Flu-DOT1L from MBP-tagged ENL (unknown origin) (489 to 559 residues) expressed in Escherichia coli BL21(DE3) measured after 3 hrs b...				ACS Med Chem Lett 9: 895-900 (2018) Article DOI: 10.1021/acsmedchemlett.8b00175 BindingDB Entry DOI: 10.7270/Q2DV1NHX
					More data for this Ligand-Target Pair
Protein AF-9 (Homo sapiens)	BDBM50459745 (CHEMBL4210431) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)C |r| Show InChI InChI=1S/C40H70N8O9/c1-12-25(8)33(40(57)48-18-14-15-30(48)35(52)42-27(19-22(2)3)38(55)46(10)11)45-34(51)29(21-49)43-37(54)32(24(6)7)44-36(53)31-16-13-17-47(31)39(56)28(20-23(4)5)41-26(9)50/h22-25,27-33,49H,12-21H2,1-11H3,(H,41,50)(H,42,52)(H,43,54)(H,44,53)(H,45,51)/t25-,27-,28-,29-,30-,31-,32-,33-/m0/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Displacement of N-Flu-DOT1L from MBP-tagged AF9 (unknown origin) (487 to 568 residues) expressed in Escherichia coli BL21(DE3) measured after 3 hrs b...				ACS Med Chem Lett 9: 895-900 (2018) Article DOI: 10.1021/acsmedchemlett.8b00175 BindingDB Entry DOI: 10.7270/Q2DV1NHX
					More data for this Ligand-Target Pair
Protein ENL (Homo sapiens)	BDBM50459745 (CHEMBL4210431) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)C |r| Show InChI InChI=1S/C40H70N8O9/c1-12-25(8)33(40(57)48-18-14-15-30(48)35(52)42-27(19-22(2)3)38(55)46(10)11)45-34(51)29(21-49)43-37(54)32(24(6)7)44-36(53)31-16-13-17-47(31)39(56)28(20-23(4)5)41-26(9)50/h22-25,27-33,49H,12-21H2,1-11H3,(H,41,50)(H,42,52)(H,43,54)(H,44,53)(H,45,51)/t25-,27-,28-,29-,30-,31-,32-,33-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Displacement of N-Flu-DOT1L from MBP-tagged ENL (unknown origin) (489 to 559 residues) expressed in Escherichia coli BL21(DE3) measured after 3 hrs b...				ACS Med Chem Lett 9: 895-900 (2018) Article DOI: 10.1021/acsmedchemlett.8b00175 BindingDB Entry DOI: 10.7270/Q2DV1NHX
					More data for this Ligand-Target Pair