Compile Data Set for Download or QSAR

Found 15 hits with Last Name = 'd''souza' and Initial = 'b'   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Induced myeloid leukemia cell differentiation protein Mcl-1 (Homo sapiens (Human))	BDBM50013867 (CHEMBL3265299) Show SMILES OC(=O)CSc1cc(NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)c2ccccc2c1O Show InChI InChI=1S/C24H19NO6S2/c26-23(27)15-32-22-14-21(19-8-4-5-9-20(19)24(22)28)25-33(29,30)18-12-10-17(11-13-18)31-16-6-2-1-3-7-16/h1-14,25,28H,15H2,(H,26,27)	PDB MMDB NCI pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	180	n/a	n/a	n/a	n/a	n/a	n/a
Institute Curated by ChEMBL					Assay Description Inhibition of MCL1 (unknown origin)				ACS Med Chem Lett 5: 1308-12 (2014) Article DOI: 10.1021/ml500388q BindingDB Entry DOI: 10.7270/Q2FN17VP
					More data for this Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1 (Homo sapiens (Human))	BDBM50041687 (CHEMBL3358899) Show SMILES C[C@H](N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc(cc2)C(F)(F)F)Oc2c(NS(=O)(=O)c3cccc(F)c3)cccc2C1=O)C(O)=O |r| Show InChI InChI=1S/C30H30F4N4O7S/c1-17-15-38(18(2)28(40)41)27(39)23-8-5-9-24(36-46(43,44)22-7-4-6-20(31)14-22)26(23)45-25(17)16-37(3)29(42)35-21-12-10-19(11-13-21)30(32,33)34/h4-14,17-18,25,36H,15-16H2,1-3H3,(H,35,42)(H,40,41)/t17-,18+,25-/m1/s1	PDB MMDB NCI pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	4.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
Institute Curated by ChEMBL					Assay Description Binding affinity to human MCL1 (173 to 329 aa) using TAMRA-labeled Noxa peptide preincubated for 30 mins by fluorescent polarization assay				ACS Med Chem Lett 5: 1308-12 (2014) Article DOI: 10.1021/ml500388q BindingDB Entry DOI: 10.7270/Q2FN17VP
					More data for this Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1 (Homo sapiens (Human))	BDBM50041679 (CHEMBL3358892) Show SMILES C[C@H](N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc(cc2)C(F)(F)F)Oc2c(NS(=O)(=O)c3ccc(F)cc3)cccc2C1=O)C(O)=O |r| Show InChI InChI=1S/C30H30F4N4O7S/c1-17-15-38(18(2)28(40)41)27(39)23-5-4-6-24(36-46(43,44)22-13-9-20(31)10-14-22)26(23)45-25(17)16-37(3)29(42)35-21-11-7-19(8-12-21)30(32,33)34/h4-14,17-18,25,36H,15-16H2,1-3H3,(H,35,42)(H,40,41)/t17-,18+,25-/m1/s1	PDB MMDB NCI pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	4.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Institute Curated by ChEMBL					Assay Description Binding affinity to human MCL1 (173 to 329 aa) using TAMRA-labeled Noxa peptide preincubated for 30 mins by fluorescent polarization assay				ACS Med Chem Lett 5: 1308-12 (2014) Article DOI: 10.1021/ml500388q BindingDB Entry DOI: 10.7270/Q2FN17VP
					More data for this Ligand-Target Pair				3D Structure (crystal)
Induced myeloid leukemia cell differentiation protein Mcl-1 (Homo sapiens (Human))	BDBM50041674 (CHEMBL3358901) Show SMILES C[C@H](N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc(cc2)C(F)(F)F)Oc2c(NS(=O)(=O)c3ccccc3)cccc2C1=O)C(O)=O |r| Show InChI InChI=1S/C30H31F3N4O7S/c1-18-16-37(19(2)28(39)40)27(38)23-10-7-11-24(35-45(42,43)22-8-5-4-6-9-22)26(23)44-25(18)17-36(3)29(41)34-21-14-12-20(13-15-21)30(31,32)33/h4-15,18-19,25,35H,16-17H2,1-3H3,(H,34,41)(H,39,40)/t18-,19+,25-/m1/s1	PDB MMDB NCI pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Institute Curated by ChEMBL					Assay Description Binding affinity to human MCL1 (173 to 329 aa) using TAMRA-labeled Noxa peptide preincubated for 30 mins by fluorescent polarization assay				ACS Med Chem Lett 5: 1308-12 (2014) Article DOI: 10.1021/ml500388q BindingDB Entry DOI: 10.7270/Q2FN17VP
					More data for this Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1 (Homo sapiens (Human))	BDBM50041690 (CHEMBL3358900) Show SMILES C[C@H](N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc(cc2)C(F)(F)F)Oc2c(NS(=O)(=O)c3ccccc3F)cccc2C1=O)C(O)=O |r| Show InChI InChI=1S/C30H30F4N4O7S/c1-17-15-38(18(2)28(40)41)27(39)21-7-6-9-23(36-46(43,44)25-10-5-4-8-22(25)31)26(21)45-24(17)16-37(3)29(42)35-20-13-11-19(12-14-20)30(32,33)34/h4-14,17-18,24,36H,15-16H2,1-3H3,(H,35,42)(H,40,41)/t17-,18+,24-/m1/s1	PDB MMDB NCI pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.13E+4	n/a	n/a	n/a	n/a	n/a	n/a
Institute Curated by ChEMBL					Assay Description Binding affinity to human MCL1 (173 to 329 aa) using TAMRA-labeled Noxa peptide preincubated for 30 mins by fluorescent polarization assay				ACS Med Chem Lett 5: 1308-12 (2014) Article DOI: 10.1021/ml500388q BindingDB Entry DOI: 10.7270/Q2FN17VP
					More data for this Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1 (Homo sapiens (Human))	BDBM50041686 (CHEMBL3358898) Show SMILES C[C@H](N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc3ccccc3c2)Oc2c(NS(=O)(=O)c3ccc(F)cc3)cccc2C1=O)C(O)=O |r| Show InChI InChI=1S/C33H33FN4O7S/c1-20-18-38(21(2)32(40)41)31(39)27-9-6-10-28(36-46(43,44)26-15-12-24(34)13-16-26)30(27)45-29(20)19-37(3)33(42)35-25-14-11-22-7-4-5-8-23(22)17-25/h4-17,20-21,29,36H,18-19H2,1-3H3,(H,35,42)(H,40,41)/t20-,21+,29-/m1/s1	PDB MMDB NCI pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
Institute Curated by ChEMBL					Assay Description Binding affinity to human MCL1 (173 to 329 aa) using TAMRA-labeled Noxa peptide preincubated for 30 mins by fluorescent polarization assay				ACS Med Chem Lett 5: 1308-12 (2014) Article DOI: 10.1021/ml500388q BindingDB Entry DOI: 10.7270/Q2FN17VP
					More data for this Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1 (Homo sapiens (Human))	BDBM50041680 (CHEMBL3358893) Show SMILES C[C@H](N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2cccc(c2)C(F)(F)F)Oc2c(NS(=O)(=O)c3ccc(F)cc3)cccc2C1=O)C(O)=O |r| Show InChI InChI=1S/C30H30F4N4O7S/c1-17-15-38(18(2)28(40)41)27(39)23-8-5-9-24(36-46(43,44)22-12-10-20(31)11-13-22)26(23)45-25(17)16-37(3)29(42)35-21-7-4-6-19(14-21)30(32,33)34/h4-14,17-18,25,36H,15-16H2,1-3H3,(H,35,42)(H,40,41)/t17-,18+,25-/m1/s1	PDB MMDB NCI pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
Institute Curated by ChEMBL					Assay Description Binding affinity to human MCL1 (173 to 329 aa) using TAMRA-labeled Noxa peptide preincubated for 30 mins by fluorescent polarization assay				ACS Med Chem Lett 5: 1308-12 (2014) Article DOI: 10.1021/ml500388q BindingDB Entry DOI: 10.7270/Q2FN17VP
					More data for this Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1 (Homo sapiens (Human))	BDBM50041684 (CHEMBL3358896) Show SMILES COc1ccc(NC(=O)N(C)C[C@H]2Oc3c(NS(=O)(=O)c4ccc(F)cc4)cccc3C(=O)N(C[C@H]2C)[C@@H](C)C(O)=O)cc1 |r| Show InChI InChI=1S/C30H33FN4O8S/c1-18-16-35(19(2)29(37)38)28(36)24-6-5-7-25(33-44(40,41)23-14-8-20(31)9-15-23)27(24)43-26(18)17-34(3)30(39)32-21-10-12-22(42-4)13-11-21/h5-15,18-19,26,33H,16-17H2,1-4H3,(H,32,39)(H,37,38)/t18-,19+,26-/m1/s1	PDB MMDB NCI pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Institute Curated by ChEMBL					Assay Description Binding affinity to human MCL1 (173 to 329 aa) using TAMRA-labeled Noxa peptide preincubated for 30 mins by fluorescent polarization assay				ACS Med Chem Lett 5: 1308-12 (2014) Article DOI: 10.1021/ml500388q BindingDB Entry DOI: 10.7270/Q2FN17VP
					More data for this Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1 (Homo sapiens (Human))	BDBM50041685 (CHEMBL3358897) Show SMILES C[C@H](N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2cccc3ccccc23)Oc2c(NS(=O)(=O)c3ccc(F)cc3)cccc2C1=O)C(O)=O |r| Show InChI InChI=1S/C33H33FN4O7S/c1-20-18-38(21(2)32(40)41)31(39)26-11-7-13-28(36-46(43,44)24-16-14-23(34)15-17-24)30(26)45-29(20)19-37(3)33(42)35-27-12-6-9-22-8-4-5-10-25(22)27/h4-17,20-21,29,36H,18-19H2,1-3H3,(H,35,42)(H,40,41)/t20-,21+,29-/m1/s1	PDB MMDB NCI pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Institute Curated by ChEMBL					Assay Description Binding affinity to human MCL1 (173 to 329 aa) using TAMRA-labeled Noxa peptide preincubated for 30 mins by fluorescent polarization assay				ACS Med Chem Lett 5: 1308-12 (2014) Article DOI: 10.1021/ml500388q BindingDB Entry DOI: 10.7270/Q2FN17VP
					More data for this Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1 (Homo sapiens (Human))	BDBM50041678 (CHEMBL3358903) Show SMILES C[C@H](N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc(cc2)C(F)(F)F)Oc2c(NS(=O)(=O)CCc3ccccc3)cccc2C1=O)C(O)=O |r| Show InChI InChI=1S/C32H35F3N4O7S/c1-20-18-39(21(2)30(41)42)29(40)25-10-7-11-26(37-47(44,45)17-16-22-8-5-4-6-9-22)28(25)46-27(20)19-38(3)31(43)36-24-14-12-23(13-15-24)32(33,34)35/h4-15,20-21,27,37H,16-19H2,1-3H3,(H,36,43)(H,41,42)/t20-,21+,27-/m1/s1	PDB MMDB NCI pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Institute Curated by ChEMBL					Assay Description Binding affinity to human MCL1 (173 to 329 aa) using TAMRA-labeled Noxa peptide preincubated for 30 mins by fluorescent polarization assay				ACS Med Chem Lett 5: 1308-12 (2014) Article DOI: 10.1021/ml500388q BindingDB Entry DOI: 10.7270/Q2FN17VP
					More data for this Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1 (Homo sapiens (Human))	BDBM50041681 (CHEMBL3358894) Show SMILES C[C@H](N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2C(F)(F)F)Oc2c(NS(=O)(=O)c3ccc(F)cc3)cccc2C1=O)C(O)=O |r| Show InChI InChI=1S/C30H30F4N4O7S/c1-17-15-38(18(2)28(40)41)27(39)21-7-6-10-24(36-46(43,44)20-13-11-19(31)12-14-20)26(21)45-25(17)16-37(3)29(42)35-23-9-5-4-8-22(23)30(32,33)34/h4-14,17-18,25,36H,15-16H2,1-3H3,(H,35,42)(H,40,41)/t17-,18+,25-/m1/s1	PDB MMDB NCI pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Institute Curated by ChEMBL					Assay Description Binding affinity to human MCL1 (173 to 329 aa) using TAMRA-labeled Noxa peptide preincubated for 30 mins by fluorescent polarization assay				ACS Med Chem Lett 5: 1308-12 (2014) Article DOI: 10.1021/ml500388q BindingDB Entry DOI: 10.7270/Q2FN17VP
					More data for this Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1 (Homo sapiens (Human))	BDBM50041675 (CHEMBL3358902) Show SMILES C[C@H](N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc(cc2)C(F)(F)F)Oc2c(NS(=O)(=O)Cc3ccccc3)cccc2C1=O)C(O)=O |r| Show InChI InChI=1S/C31H33F3N4O7S/c1-19-16-38(20(2)29(40)41)28(39)24-10-7-11-25(36-46(43,44)18-21-8-5-4-6-9-21)27(24)45-26(19)17-37(3)30(42)35-23-14-12-22(13-15-23)31(32,33)34/h4-15,19-20,26,36H,16-18H2,1-3H3,(H,35,42)(H,40,41)/t19-,20+,26-/m1/s1	PDB MMDB NCI pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Institute Curated by ChEMBL					Assay Description Binding affinity to human MCL1 (173 to 329 aa) using TAMRA-labeled Noxa peptide preincubated for 30 mins by fluorescent polarization assay				ACS Med Chem Lett 5: 1308-12 (2014) Article DOI: 10.1021/ml500388q BindingDB Entry DOI: 10.7270/Q2FN17VP
					More data for this Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1 (Homo sapiens (Human))	BDBM50041682 (CHEMBL3358895) Show SMILES C[C@H](N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)Oc2c(NS(=O)(=O)c3ccc(F)cc3)cccc2C1=O)C(O)=O |r| Show InChI InChI=1S/C29H31FN4O7S/c1-18-16-34(19(2)28(36)37)27(35)23-10-7-11-24(32-42(39,40)22-14-12-20(30)13-15-22)26(23)41-25(18)17-33(3)29(38)31-21-8-5-4-6-9-21/h4-15,18-19,25,32H,16-17H2,1-3H3,(H,31,38)(H,36,37)/t18-,19+,25-/m1/s1	PDB MMDB NCI pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Institute Curated by ChEMBL					Assay Description Binding affinity to human MCL1 (173 to 329 aa) using TAMRA-labeled Noxa peptide preincubated for 30 mins by fluorescent polarization assay				ACS Med Chem Lett 5: 1308-12 (2014) Article DOI: 10.1021/ml500388q BindingDB Entry DOI: 10.7270/Q2FN17VP
					More data for this Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1 (Homo sapiens (Human))	BDBM50041679 (CHEMBL3358892) Show SMILES C[C@H](N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc(cc2)C(F)(F)F)Oc2c(NS(=O)(=O)c3ccc(F)cc3)cccc2C1=O)C(O)=O |r| Show InChI InChI=1S/C30H30F4N4O7S/c1-17-15-38(18(2)28(40)41)27(39)23-5-4-6-24(36-46(43,44)22-13-9-20(31)10-14-22)26(23)45-25(17)16-37(3)29(42)35-21-11-7-19(8-12-21)30(32,33)34/h4-14,17-18,25,36H,15-16H2,1-3H3,(H,35,42)(H,40,41)/t17-,18+,25-/m1/s1	PDB MMDB NCI pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	1.90E+3	n/a	n/a	n/a	n/a	n/a
Institute Curated by ChEMBL					Assay Description Binding affinity to human MCL1 (173 to 329 aa) by isothermal titration calorimetry				ACS Med Chem Lett 5: 1308-12 (2014) Article DOI: 10.1021/ml500388q BindingDB Entry DOI: 10.7270/Q2FN17VP
					More data for this Ligand-Target Pair				3D Structure (crystal)
Induced myeloid leukemia cell differentiation protein Mcl-1 (Homo sapiens (Human))	BDBM50041679 (CHEMBL3358892) Show SMILES C[C@H](N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc(cc2)C(F)(F)F)Oc2c(NS(=O)(=O)c3ccc(F)cc3)cccc2C1=O)C(O)=O |r| Show InChI InChI=1S/C30H30F4N4O7S/c1-17-15-38(18(2)28(40)41)27(39)23-5-4-6-24(36-46(43,44)22-13-9-20(31)10-14-22)26(23)45-25(17)16-37(3)29(42)35-21-11-7-19(8-12-21)30(32,33)34/h4-14,17-18,25,36H,15-16H2,1-3H3,(H,35,42)(H,40,41)/t17-,18+,25-/m1/s1	PDB MMDB NCI pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	6.00E+3	n/a	n/a	n/a	n/a	n/a
Institute Curated by ChEMBL					Assay Description Binding affinity to human MCL1 (173 to 329 aa) by 19F NMR spectroscopy				ACS Med Chem Lett 5: 1308-12 (2014) Article DOI: 10.1021/ml500388q BindingDB Entry DOI: 10.7270/Q2FN17VP
					More data for this Ligand-Target Pair				3D Structure (crystal)