Compile Data Set for Download or QSAR

Found 2294 hits with Last Name = 'graves' 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
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM519 ((2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarba...) Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc3ccccc3n1)[C@@H](C2)C(=O)NC(C)(C)C |r| Show InChI InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	0.120	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Roche Products Ltd. Curated by ChEMBL					Assay Description Binding activity against HIV-1 Protease				J Med Chem 34: 3340-2 (1991) BindingDB Entry DOI: 10.7270/Q2B858Q3
					More data for this Ligand-Target Pair				3D Structure (crystal)
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM519 ((2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarba...) Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc3ccccc3n1)[C@@H](C2)C(=O)NC(C)(C)C |r| Show InChI InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	0.120	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Roche Products Ltd. Curated by ChEMBL					Assay Description The compound was tested for binding activity against HIV-1 protease				J Med Chem 34: 3340-2 (1991) BindingDB Entry DOI: 10.7270/Q2B858Q3
					More data for this Ligand-Target Pair				3D Structure (crystal)
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50010497 (Acetyl-Ser-Leu-Asn-Phe-[S]-[CH(OH)CH2N]Pro-Ile-Val...) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)OC Show InChI InChI=1S/C42H68N8O11/c1-9-25(6)36(41(59)48-35(24(4)5)42(60)61-8)49-40(58)32-16-13-17-50(32)21-33(53)28(19-27-14-11-10-12-15-27)45-38(56)30(20-34(43)54)47-37(55)29(18-23(2)3)46-39(57)31(22-51)44-26(7)52/h10-12,14-15,23-25,28-33,35-36,51,53H,9,13,16-22H2,1-8H3,(H2,43,54)(H,44,52)(H,45,56)(H,46,57)(H,47,55)(H,48,59)(H,49,58)/t25-,28-,29-,30-,31-,32-,33-,35-,36-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.240	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Roche Products Ltd. Curated by ChEMBL					Assay Description Binding activity against HIV-1 Protease				J Med Chem 34: 3340-2 (1991) BindingDB Entry DOI: 10.7270/Q2B858Q3
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50010497 (Acetyl-Ser-Leu-Asn-Phe-[S]-[CH(OH)CH2N]Pro-Ile-Val...) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)OC Show InChI InChI=1S/C42H68N8O11/c1-9-25(6)36(41(59)48-35(24(4)5)42(60)61-8)49-40(58)32-16-13-17-50(32)21-33(53)28(19-27-14-11-10-12-15-27)45-38(56)30(20-34(43)54)47-37(55)29(18-23(2)3)46-39(57)31(22-51)44-26(7)52/h10-12,14-15,23-25,28-33,35-36,51,53H,9,13,16-22H2,1-8H3,(H2,43,54)(H,44,52)(H,45,56)(H,46,57)(H,47,55)(H,48,59)(H,49,58)/t25-,28-,29-,30-,31-,32-,33-,35-,36-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.240	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Roche Products Ltd. Curated by ChEMBL					Assay Description The compound was tested for binding activity against HIV-1 Protease				J Med Chem 34: 3340-2 (1991) BindingDB Entry DOI: 10.7270/Q2B858Q3
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50010495 (Acetyl-Ser-Leu-Asn-Phe-[CH(OH)CH2N]Pro-Ile-Val-OMe...) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1CC(O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)OC Show InChI InChI=1S/C42H68N8O11/c1-9-25(6)36(41(59)48-35(24(4)5)42(60)61-8)49-40(58)32-16-13-17-50(32)21-33(53)28(19-27-14-11-10-12-15-27)45-38(56)30(20-34(43)54)47-37(55)29(18-23(2)3)46-39(57)31(22-51)44-26(7)52/h10-12,14-15,23-25,28-33,35-36,51,53H,9,13,16-22H2,1-8H3,(H2,43,54)(H,44,52)(H,45,56)(H,46,57)(H,47,55)(H,48,59)(H,49,58)/t25-,28-,29-,30-,31-,32-,33?,35-,36-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Roche Products Ltd. Curated by ChEMBL					Assay Description Binding activity against HIV-1 Protease				J Med Chem 34: 3340-2 (1991) BindingDB Entry DOI: 10.7270/Q2B858Q3
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50010495 (Acetyl-Ser-Leu-Asn-Phe-[CH(OH)CH2N]Pro-Ile-Val-OMe...) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1CC(O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)OC Show InChI InChI=1S/C42H68N8O11/c1-9-25(6)36(41(59)48-35(24(4)5)42(60)61-8)49-40(58)32-16-13-17-50(32)21-33(53)28(19-27-14-11-10-12-15-27)45-38(56)30(20-34(43)54)47-37(55)29(18-23(2)3)46-39(57)31(22-51)44-26(7)52/h10-12,14-15,23-25,28-33,35-36,51,53H,9,13,16-22H2,1-8H3,(H2,43,54)(H,44,52)(H,45,56)(H,46,57)(H,47,55)(H,48,59)(H,49,58)/t25-,28-,29-,30-,31-,32-,33?,35-,36-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Roche Products Ltd. Curated by ChEMBL					Assay Description The compound was tested for binding activity against HIV-1 Protease				J Med Chem 34: 3340-2 (1991) BindingDB Entry DOI: 10.7270/Q2B858Q3
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1 (Homo sapiens (Human))	BDBM12623 (2,4-Diamino-5-ketopyrimidine 41 | 2-N-(1-methanesu...) Show SMILES COc1cc(F)c(F)c(F)c1C(=O)c1cnc(NC2CCN(CC2)S(C)(=O)=O)nc1N Show InChI InChI=1S/C18H20F3N5O4S/c1-30-12-7-11(19)14(20)15(21)13(12)16(27)10-8-23-18(25-17(10)22)24-9-3-5-26(6-4-9)31(2,28)29/h7-9H,3-6H2,1-2H3,(H3,22,23,24,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc.					Assay Description Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv...				J Med Chem 49: 6549-60 (2006) Article DOI: 10.1021/jm0606138 BindingDB Entry DOI: 10.7270/Q2QR4VB2
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1 (Homo sapiens (Human))	BDBM12621 (2,4-Diamino-5-ketopyrimidine 39 | 5-[(2,3-difluoro...) Show SMILES COc1ccc(F)c(F)c1C(=O)c1cnc(NC2CCN(CC2)S(C)(=O)=O)nc1N Show InChI InChI=1S/C18H21F2N5O4S/c1-29-13-4-3-12(19)15(20)14(13)16(26)11-9-22-18(24-17(11)21)23-10-5-7-25(8-6-10)30(2,27)28/h3-4,9-10H,5-8H2,1-2H3,(H3,21,22,23,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc.					Assay Description Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv...				J Med Chem 49: 6549-60 (2006) Article DOI: 10.1021/jm0606138 BindingDB Entry DOI: 10.7270/Q2QR4VB2
					More data for this Ligand-Target Pair
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1 (Homo sapiens (Human))	BDBM12621 (2,4-Diamino-5-ketopyrimidine 39 | 5-[(2,3-difluoro...) Show SMILES COc1ccc(F)c(F)c1C(=O)c1cnc(NC2CCN(CC2)S(C)(=O)=O)nc1N Show InChI InChI=1S/C18H21F2N5O4S/c1-29-13-4-3-12(19)15(20)14(13)16(26)11-9-22-18(24-17(11)21)23-10-5-7-25(8-6-10)30(2,27)28/h3-4,9-10H,5-8H2,1-2H3,(H3,21,22,23,24)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc.					Assay Description Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv...				J Med Chem 49: 6549-60 (2006) Article DOI: 10.1021/jm0606138 BindingDB Entry DOI: 10.7270/Q2QR4VB2
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1 (Homo sapiens (Human))	BDBM12623 (2,4-Diamino-5-ketopyrimidine 41 | 2-N-(1-methanesu...) Show SMILES COc1cc(F)c(F)c(F)c1C(=O)c1cnc(NC2CCN(CC2)S(C)(=O)=O)nc1N Show InChI InChI=1S/C18H20F3N5O4S/c1-30-12-7-11(19)14(20)15(21)13(12)16(27)10-8-23-18(25-17(10)22)24-9-3-5-26(6-4-9)31(2,28)29/h7-9H,3-6H2,1-2H3,(H3,22,23,24,25)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc.					Assay Description Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv...				J Med Chem 49: 6549-60 (2006) Article DOI: 10.1021/jm0606138 BindingDB Entry DOI: 10.7270/Q2QR4VB2
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1 (Homo sapiens (Human))	BDBM12621 (2,4-Diamino-5-ketopyrimidine 39 | 5-[(2,3-difluoro...) Show SMILES COc1ccc(F)c(F)c1C(=O)c1cnc(NC2CCN(CC2)S(C)(=O)=O)nc1N Show InChI InChI=1S/C18H21F2N5O4S/c1-29-13-4-3-12(19)15(20)14(13)16(26)11-9-22-18(24-17(11)21)23-10-5-7-25(8-6-10)30(2,27)28/h3-4,9-10H,5-8H2,1-2H3,(H3,21,22,23,24)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc.					Assay Description Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv...				J Med Chem 49: 6549-60 (2006) Article DOI: 10.1021/jm0606138 BindingDB Entry DOI: 10.7270/Q2QR4VB2
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1 (Homo sapiens (Human))	BDBM12619 (2,4-Diamino-5-ketopyrimidine 37 | 5-[(2-fluoro-6-m...) Show SMILES COc1cccc(F)c1C(=O)c1cnc(NC2CCN(CC2)S(C)(=O)=O)nc1N Show InChI InChI=1S/C18H22FN5O4S/c1-28-14-5-3-4-13(19)15(14)16(25)12-10-21-18(23-17(12)20)22-11-6-8-24(9-7-11)29(2,26)27/h3-5,10-11H,6-9H2,1-2H3,(H3,20,21,22,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc.					Assay Description Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv...				J Med Chem 49: 6549-60 (2006) Article DOI: 10.1021/jm0606138 BindingDB Entry DOI: 10.7270/Q2QR4VB2
					More data for this Ligand-Target Pair
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1 (Homo sapiens (Human))	BDBM12623 (2,4-Diamino-5-ketopyrimidine 41 | 2-N-(1-methanesu...) Show SMILES COc1cc(F)c(F)c(F)c1C(=O)c1cnc(NC2CCN(CC2)S(C)(=O)=O)nc1N Show InChI InChI=1S/C18H20F3N5O4S/c1-30-12-7-11(19)14(20)15(21)13(12)16(27)10-8-23-18(25-17(10)22)24-9-3-5-26(6-4-9)31(2,28)29/h7-9H,3-6H2,1-2H3,(H3,22,23,24,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc.					Assay Description Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv...				J Med Chem 49: 6549-60 (2006) Article DOI: 10.1021/jm0606138 BindingDB Entry DOI: 10.7270/Q2QR4VB2
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1 (Homo sapiens (Human))	BDBM12622 (2,4-Diamino-5-ketopyrimidine 40 | 5-[(4,5-difluoro...) Show SMILES COc1cc(F)c(F)cc1C(=O)c1cnc(NC2CCN(CC2)S(C)(=O)=O)nc1N Show InChI InChI=1S/C18H21F2N5O4S/c1-29-15-8-14(20)13(19)7-11(15)16(26)12-9-22-18(24-17(12)21)23-10-3-5-25(6-4-10)30(2,27)28/h7-10H,3-6H2,1-2H3,(H3,21,22,23,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc.					Assay Description Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv...				J Med Chem 49: 6549-60 (2006) Article DOI: 10.1021/jm0606138 BindingDB Entry DOI: 10.7270/Q2QR4VB2
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1 (Homo sapiens (Human))	BDBM12622 (2,4-Diamino-5-ketopyrimidine 40 | 5-[(4,5-difluoro...) Show SMILES COc1cc(F)c(F)cc1C(=O)c1cnc(NC2CCN(CC2)S(C)(=O)=O)nc1N Show InChI InChI=1S/C18H21F2N5O4S/c1-29-15-8-14(20)13(19)7-11(15)16(26)12-9-22-18(24-17(12)21)23-10-3-5-25(6-4-10)30(2,27)28/h7-10H,3-6H2,1-2H3,(H3,21,22,23,24)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc.					Assay Description Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv...				J Med Chem 49: 6549-60 (2006) Article DOI: 10.1021/jm0606138 BindingDB Entry DOI: 10.7270/Q2QR4VB2
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1 (Homo sapiens (Human))	BDBM12617 (2,4-Diamino-5-ketopyrimidine 35 | 5-[(5-fluoro-2-m...) Show SMILES COc1ccc(F)cc1C(=O)c1cnc(NC2CCN(CC2)S(C)(=O)=O)nc1N Show InChI InChI=1S/C18H22FN5O4S/c1-28-15-4-3-11(19)9-13(15)16(25)14-10-21-18(23-17(14)20)22-12-5-7-24(8-6-12)29(2,26)27/h3-4,9-10,12H,5-8H2,1-2H3,(H3,20,21,22,23)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	7	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc.					Assay Description Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv...				J Med Chem 49: 6549-60 (2006) Article DOI: 10.1021/jm0606138 BindingDB Entry DOI: 10.7270/Q2QR4VB2
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1 (Homo sapiens (Human))	BDBM12617 (2,4-Diamino-5-ketopyrimidine 35 | 5-[(5-fluoro-2-m...) Show SMILES COc1ccc(F)cc1C(=O)c1cnc(NC2CCN(CC2)S(C)(=O)=O)nc1N Show InChI InChI=1S/C18H22FN5O4S/c1-28-15-4-3-11(19)9-13(15)16(25)14-10-21-18(23-17(14)20)22-12-5-7-24(8-6-12)29(2,26)27/h3-4,9-10,12H,5-8H2,1-2H3,(H3,20,21,22,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	7	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc.					Assay Description Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv...				J Med Chem 49: 6549-60 (2006) Article DOI: 10.1021/jm0606138 BindingDB Entry DOI: 10.7270/Q2QR4VB2
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1 (Homo sapiens (Human))	BDBM12619 (2,4-Diamino-5-ketopyrimidine 37 | 5-[(2-fluoro-6-m...) Show SMILES COc1cccc(F)c1C(=O)c1cnc(NC2CCN(CC2)S(C)(=O)=O)nc1N Show InChI InChI=1S/C18H22FN5O4S/c1-28-14-5-3-4-13(19)15(14)16(25)12-10-21-18(23-17(12)20)22-11-6-8-24(9-7-11)29(2,26)27/h3-5,10-11H,6-9H2,1-2H3,(H3,20,21,22,23)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc.					Assay Description Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv...				J Med Chem 49: 6549-60 (2006) Article DOI: 10.1021/jm0606138 BindingDB Entry DOI: 10.7270/Q2QR4VB2
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1 (Homo sapiens (Human))	BDBM12611 (2,4-Diamino-5-ketopyrimidine 29 | 2-N-(1-methanesu...) Show SMILES COc1ccccc1C(=O)c1cnc(NC2CCN(CC2)S(C)(=O)=O)nc1N Show InChI InChI=1S/C18H23N5O4S/c1-27-15-6-4-3-5-13(15)16(24)14-11-20-18(22-17(14)19)21-12-7-9-23(10-8-12)28(2,25)26/h3-6,11-12H,7-10H2,1-2H3,(H3,19,20,21,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	14	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc.					Assay Description Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv...				J Med Chem 49: 6549-60 (2006) Article DOI: 10.1021/jm0606138 BindingDB Entry DOI: 10.7270/Q2QR4VB2
					More data for this Ligand-Target Pair
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1 (Homo sapiens (Human))	BDBM12617 (2,4-Diamino-5-ketopyrimidine 35 | 5-[(5-fluoro-2-m...) Show SMILES COc1ccc(F)cc1C(=O)c1cnc(NC2CCN(CC2)S(C)(=O)=O)nc1N Show InChI InChI=1S/C18H22FN5O4S/c1-28-15-4-3-11(19)9-13(15)16(25)14-10-21-18(23-17(14)20)22-12-5-7-24(8-6-12)29(2,26)27/h3-4,9-10,12H,5-8H2,1-2H3,(H3,20,21,22,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	14	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc.					Assay Description Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv...				J Med Chem 49: 6549-60 (2006) Article DOI: 10.1021/jm0606138 BindingDB Entry DOI: 10.7270/Q2QR4VB2
					More data for this Ligand-Target Pair
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1 (Homo sapiens (Human))	BDBM12622 (2,4-Diamino-5-ketopyrimidine 40 | 5-[(4,5-difluoro...) Show SMILES COc1cc(F)c(F)cc1C(=O)c1cnc(NC2CCN(CC2)S(C)(=O)=O)nc1N Show InChI InChI=1S/C18H21F2N5O4S/c1-29-15-8-14(20)13(19)7-11(15)16(26)12-9-22-18(24-17(12)21)23-10-3-5-25(6-4-10)30(2,27)28/h7-10H,3-6H2,1-2H3,(H3,21,22,23,24)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	14	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc.					Assay Description Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv...				J Med Chem 49: 6549-60 (2006) Article DOI: 10.1021/jm0606138 BindingDB Entry DOI: 10.7270/Q2QR4VB2
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1 (Homo sapiens (Human))	BDBM12620 (2,4-Diamino-5-ketopyrimidine 38 | 5-[(2,6-difluoro...) Show SMILES CS(=O)(=O)N1CCC(CC1)Nc1ncc(C(=O)c2c(F)cccc2F)c(N)n1 Show InChI InChI=1S/C17H19F2N5O3S/c1-28(26,27)24-7-5-10(6-8-24)22-17-21-9-11(16(20)23-17)15(25)14-12(18)3-2-4-13(14)19/h2-4,9-10H,5-8H2,1H3,(H3,20,21,22,23)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	15	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc.					Assay Description Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv...				J Med Chem 49: 6549-60 (2006) Article DOI: 10.1021/jm0606138 BindingDB Entry DOI: 10.7270/Q2QR4VB2
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1 (Homo sapiens (Human))	BDBM12612 (2,4-Diamino-5-ketopyrimidine 30 | 2-N-[1-(ethanesu...) Show SMILES CCS(=O)(=O)N1CCC(CC1)Nc1ncc(C(=O)c2ccccc2OC)c(N)n1 Show InChI InChI=1S/C19H25N5O4S/c1-3-29(26,27)24-10-8-13(9-11-24)22-19-21-12-15(18(20)23-19)17(25)14-6-4-5-7-16(14)28-2/h4-7,12-13H,3,8-11H2,1-2H3,(H3,20,21,22,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	16	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc.					Assay Description Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv...				J Med Chem 49: 6549-60 (2006) Article DOI: 10.1021/jm0606138 BindingDB Entry DOI: 10.7270/Q2QR4VB2
					More data for this Ligand-Target Pair
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1 (Homo sapiens (Human))	BDBM12619 (2,4-Diamino-5-ketopyrimidine 37 | 5-[(2-fluoro-6-m...) Show SMILES COc1cccc(F)c1C(=O)c1cnc(NC2CCN(CC2)S(C)(=O)=O)nc1N Show InChI InChI=1S/C18H22FN5O4S/c1-28-14-5-3-4-13(19)15(14)16(25)12-10-21-18(23-17(12)20)22-11-6-8-24(9-7-11)29(2,26)27/h3-5,10-11H,6-9H2,1-2H3,(H3,20,21,22,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	17	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc.					Assay Description Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv...				J Med Chem 49: 6549-60 (2006) Article DOI: 10.1021/jm0606138 BindingDB Entry DOI: 10.7270/Q2QR4VB2
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1 (Homo sapiens (Human))	BDBM12620 (2,4-Diamino-5-ketopyrimidine 38 | 5-[(2,6-difluoro...) Show SMILES CS(=O)(=O)N1CCC(CC1)Nc1ncc(C(=O)c2c(F)cccc2F)c(N)n1 Show InChI InChI=1S/C17H19F2N5O3S/c1-28(26,27)24-7-5-10(6-8-24)22-17-21-9-11(16(20)23-17)15(25)14-12(18)3-2-4-13(14)19/h2-4,9-10H,5-8H2,1H3,(H3,20,21,22,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	17	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc.					Assay Description Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv...				J Med Chem 49: 6549-60 (2006) Article DOI: 10.1021/jm0606138 BindingDB Entry DOI: 10.7270/Q2QR4VB2
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1 (Homo sapiens (Human))	BDBM12616 (2,4-Diamino-5-ketopyrimidine 34 | 5-[(4-fluoro-2-m...) Show SMILES COc1cc(F)ccc1C(=O)c1cnc(NC2CCN(CC2)S(C)(=O)=O)nc1N Show InChI InChI=1S/C18H22FN5O4S/c1-28-15-9-11(19)3-4-13(15)16(25)14-10-21-18(23-17(14)20)22-12-5-7-24(8-6-12)29(2,26)27/h3-4,9-10,12H,5-8H2,1-2H3,(H3,20,21,22,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	21	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc.					Assay Description Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv...				J Med Chem 49: 6549-60 (2006) Article DOI: 10.1021/jm0606138 BindingDB Entry DOI: 10.7270/Q2QR4VB2
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1 (Homo sapiens (Human))	BDBM12611 (2,4-Diamino-5-ketopyrimidine 29 | 2-N-(1-methanesu...) Show SMILES COc1ccccc1C(=O)c1cnc(NC2CCN(CC2)S(C)(=O)=O)nc1N Show InChI InChI=1S/C18H23N5O4S/c1-27-15-6-4-3-5-13(15)16(24)14-11-20-18(22-17(14)19)21-12-7-9-23(10-8-12)28(2,25)26/h3-6,11-12H,7-10H2,1-2H3,(H3,19,20,21,22)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	24	-45.2	n/a	n/a	n/a	n/a	n/a	7.0	37
Hoffmann-La Roche Inc.					Assay Description Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv...				J Med Chem 49: 6549-60 (2006) Article DOI: 10.1021/jm0606138 BindingDB Entry DOI: 10.7270/Q2QR4VB2
					More data for this Ligand-Target Pair
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1 (Homo sapiens (Human))	BDBM12611 (2,4-Diamino-5-ketopyrimidine 29 | 2-N-(1-methanesu...) Show SMILES COc1ccccc1C(=O)c1cnc(NC2CCN(CC2)S(C)(=O)=O)nc1N Show InChI InChI=1S/C18H23N5O4S/c1-27-15-6-4-3-5-13(15)16(24)14-11-20-18(22-17(14)19)21-12-7-9-23(10-8-12)28(2,25)26/h3-6,11-12H,7-10H2,1-2H3,(H3,19,20,21,22)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	28	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc.					Assay Description Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv...				J Med Chem 49: 6549-60 (2006) Article DOI: 10.1021/jm0606138 BindingDB Entry DOI: 10.7270/Q2QR4VB2
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1 (Homo sapiens (Human))	BDBM12618 (2,4-Diamino-5-ketopyrimidine 36 | 5-[(5-chloro-2-m...) Show SMILES COc1ccc(Cl)cc1C(=O)c1cnc(NC2CCN(CC2)S(C)(=O)=O)nc1N Show InChI InChI=1S/C18H22ClN5O4S/c1-28-15-4-3-11(19)9-13(15)16(25)14-10-21-18(23-17(14)20)22-12-5-7-24(8-6-12)29(2,26)27/h3-4,9-10,12H,5-8H2,1-2H3,(H3,20,21,22,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	36	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc.					Assay Description Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv...				J Med Chem 49: 6549-60 (2006) Article DOI: 10.1021/jm0606138 BindingDB Entry DOI: 10.7270/Q2QR4VB2
					More data for this Ligand-Target Pair
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1 (Homo sapiens (Human))	BDBM12620 (2,4-Diamino-5-ketopyrimidine 38 | 5-[(2,6-difluoro...) Show SMILES CS(=O)(=O)N1CCC(CC1)Nc1ncc(C(=O)c2c(F)cccc2F)c(N)n1 Show InChI InChI=1S/C17H19F2N5O3S/c1-28(26,27)24-7-5-10(6-8-24)22-17-21-9-11(16(20)23-17)15(25)14-12(18)3-2-4-13(14)19/h2-4,9-10H,5-8H2,1H3,(H3,20,21,22,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	38	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc.					Assay Description Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv...				J Med Chem 49: 6549-60 (2006) Article DOI: 10.1021/jm0606138 BindingDB Entry DOI: 10.7270/Q2QR4VB2
					More data for this Ligand-Target Pair
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1 (Homo sapiens (Human))	BDBM12612 (2,4-Diamino-5-ketopyrimidine 30 | 2-N-[1-(ethanesu...) Show SMILES CCS(=O)(=O)N1CCC(CC1)Nc1ncc(C(=O)c2ccccc2OC)c(N)n1 Show InChI InChI=1S/C19H25N5O4S/c1-3-29(26,27)24-10-8-13(9-11-24)22-19-21-12-15(18(20)23-19)17(25)14-6-4-5-7-16(14)28-2/h4-7,12-13H,3,8-11H2,1-2H3,(H3,20,21,22,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	43	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc.					Assay Description Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv...				J Med Chem 49: 6549-60 (2006) Article DOI: 10.1021/jm0606138 BindingDB Entry DOI: 10.7270/Q2QR4VB2
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1 (Homo sapiens (Human))	BDBM12612 (2,4-Diamino-5-ketopyrimidine 30 | 2-N-[1-(ethanesu...) Show SMILES CCS(=O)(=O)N1CCC(CC1)Nc1ncc(C(=O)c2ccccc2OC)c(N)n1 Show InChI InChI=1S/C19H25N5O4S/c1-3-29(26,27)24-10-8-13(9-11-24)22-19-21-12-15(18(20)23-19)17(25)14-6-4-5-7-16(14)28-2/h4-7,12-13H,3,8-11H2,1-2H3,(H3,20,21,22,23)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	51	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc.					Assay Description Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv...				J Med Chem 49: 6549-60 (2006) Article DOI: 10.1021/jm0606138 BindingDB Entry DOI: 10.7270/Q2QR4VB2
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1 (Homo sapiens (Human))	BDBM12609 (1-[4-({4-amino-5-[(2-methoxyphenyl)carbonyl]pyrimi...) Show SMILES COc1ccccc1C(=O)c1cnc(NC2CCN(CC2)C(C)=O)nc1N Show InChI InChI=1S/C19H23N5O3/c1-12(25)24-9-7-13(8-10-24)22-19-21-11-15(18(20)23-19)17(26)14-5-3-4-6-16(14)27-2/h3-6,11,13H,7-10H2,1-2H3,(H3,20,21,22,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	66	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc.					Assay Description Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv...				J Med Chem 49: 6549-60 (2006) Article DOI: 10.1021/jm0606138 BindingDB Entry DOI: 10.7270/Q2QR4VB2
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1 (Homo sapiens (Human))	BDBM12616 (2,4-Diamino-5-ketopyrimidine 34 | 5-[(4-fluoro-2-m...) Show SMILES COc1cc(F)ccc1C(=O)c1cnc(NC2CCN(CC2)S(C)(=O)=O)nc1N Show InChI InChI=1S/C18H22FN5O4S/c1-28-15-9-11(19)3-4-13(15)16(25)14-10-21-18(23-17(14)20)22-12-5-7-24(8-6-12)29(2,26)27/h3-4,9-10,12H,5-8H2,1-2H3,(H3,20,21,22,23)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	84	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc.					Assay Description Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv...				J Med Chem 49: 6549-60 (2006) Article DOI: 10.1021/jm0606138 BindingDB Entry DOI: 10.7270/Q2QR4VB2
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1 (Homo sapiens (Human))	BDBM12610 (1-[4-({4-amino-5-[(2-methoxyphenyl)carbonyl]pyrimi...) Show SMILES CCCC(=O)N1CCC(CC1)Nc1ncc(C(=O)c2ccccc2OC)c(N)n1 Show InChI InChI=1S/C21H27N5O3/c1-3-6-18(27)26-11-9-14(10-12-26)24-21-23-13-16(20(22)25-21)19(28)15-7-4-5-8-17(15)29-2/h4-5,7-8,13-14H,3,6,9-12H2,1-2H3,(H3,22,23,24,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	98	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc.					Assay Description Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv...				J Med Chem 49: 6549-60 (2006) Article DOI: 10.1021/jm0606138 BindingDB Entry DOI: 10.7270/Q2QR4VB2
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1 (Homo sapiens (Human))	BDBM12608 (2,4-Diamino-5-ketopyrimidine 26 | 4-[4-Amino-5-(2-...) Show SMILES CCOC(=O)N1CCC(CC1)Nc1ncc(C(=O)c2ccccc2OC)c(N)n1 Show InChI InChI=1S/C20H25N5O4/c1-3-29-20(27)25-10-8-13(9-11-25)23-19-22-12-15(18(21)24-19)17(26)14-6-4-5-7-16(14)28-2/h4-7,12-13H,3,8-11H2,1-2H3,(H3,21,22,23,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	110	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc.					Assay Description Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv...				J Med Chem 49: 6549-60 (2006) Article DOI: 10.1021/jm0606138 BindingDB Entry DOI: 10.7270/Q2QR4VB2
					More data for this Ligand-Target Pair
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1 (Homo sapiens (Human))	BDBM12618 (2,4-Diamino-5-ketopyrimidine 36 | 5-[(5-chloro-2-m...) Show SMILES COc1ccc(Cl)cc1C(=O)c1cnc(NC2CCN(CC2)S(C)(=O)=O)nc1N Show InChI InChI=1S/C18H22ClN5O4S/c1-28-15-4-3-11(19)9-13(15)16(25)14-10-21-18(23-17(14)20)22-12-5-7-24(8-6-12)29(2,26)27/h3-4,9-10,12H,5-8H2,1-2H3,(H3,20,21,22,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	133	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc.					Assay Description Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv...				J Med Chem 49: 6549-60 (2006) Article DOI: 10.1021/jm0606138 BindingDB Entry DOI: 10.7270/Q2QR4VB2
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1 (Homo sapiens (Human))	BDBM12604 (2,4-Diamino-5-ketopyrimidine 22 | 5-[(2-methoxyphe...) Show SMILES COc1ccccc1C(=O)c1cnc(Nc2ccc(cc2)N2CCN(C)CC2)nc1N Show InChI InChI=1S/C23H26N6O2/c1-28-11-13-29(14-12-28)17-9-7-16(8-10-17)26-23-25-15-19(22(24)27-23)21(30)18-5-3-4-6-20(18)31-2/h3-10,15H,11-14H2,1-2H3,(H3,24,25,26,27)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	159	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc.					Assay Description Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv...				J Med Chem 49: 6549-60 (2006) Article DOI: 10.1021/jm0606138 BindingDB Entry DOI: 10.7270/Q2QR4VB2
					More data for this Ligand-Target Pair
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1 (Homo sapiens (Human))	BDBM12609 (1-[4-({4-amino-5-[(2-methoxyphenyl)carbonyl]pyrimi...) Show SMILES COc1ccccc1C(=O)c1cnc(NC2CCN(CC2)C(C)=O)nc1N Show InChI InChI=1S/C19H23N5O3/c1-12(25)24-9-7-13(8-10-24)22-19-21-11-15(18(20)23-19)17(26)14-5-3-4-6-16(14)27-2/h3-6,11,13H,7-10H2,1-2H3,(H3,20,21,22,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	181	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc.					Assay Description Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv...				J Med Chem 49: 6549-60 (2006) Article DOI: 10.1021/jm0606138 BindingDB Entry DOI: 10.7270/Q2QR4VB2
					More data for this Ligand-Target Pair
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1 (Homo sapiens (Human))	BDBM12616 (2,4-Diamino-5-ketopyrimidine 34 | 5-[(4-fluoro-2-m...) Show SMILES COc1cc(F)ccc1C(=O)c1cnc(NC2CCN(CC2)S(C)(=O)=O)nc1N Show InChI InChI=1S/C18H22FN5O4S/c1-28-15-9-11(19)3-4-13(15)16(25)14-10-21-18(23-17(14)20)22-12-5-7-24(8-6-12)29(2,26)27/h3-4,9-10,12H,5-8H2,1-2H3,(H3,20,21,22,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	193	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc.					Assay Description Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv...				J Med Chem 49: 6549-60 (2006) Article DOI: 10.1021/jm0606138 BindingDB Entry DOI: 10.7270/Q2QR4VB2
					More data for this Ligand-Target Pair
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1 (Homo sapiens (Human))	BDBM12608 (2,4-Diamino-5-ketopyrimidine 26 | 4-[4-Amino-5-(2-...) Show SMILES CCOC(=O)N1CCC(CC1)Nc1ncc(C(=O)c2ccccc2OC)c(N)n1 Show InChI InChI=1S/C20H25N5O4/c1-3-29-20(27)25-10-8-13(9-11-25)23-19-22-12-15(18(21)24-19)17(26)14-6-4-5-7-16(14)28-2/h4-7,12-13H,3,8-11H2,1-2H3,(H3,21,22,23,24)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	246	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc.					Assay Description Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv...				J Med Chem 49: 6549-60 (2006) Article DOI: 10.1021/jm0606138 BindingDB Entry DOI: 10.7270/Q2QR4VB2
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1 (Homo sapiens (Human))	BDBM12624 (2,4-Diamino-5-ketopyrimidine 42 | 2-N-(1-methanesu...) Show SMILES COc1c(F)c(F)c(F)cc1C(=O)c1cnc(NC2CCN(CC2)S(C)(=O)=O)nc1N Show InChI InChI=1S/C18H20F3N5O4S/c1-30-16-10(7-12(19)13(20)14(16)21)15(27)11-8-23-18(25-17(11)22)24-9-3-5-26(6-4-9)31(2,28)29/h7-9H,3-6H2,1-2H3,(H3,22,23,24,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	267	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc.					Assay Description Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv...				J Med Chem 49: 6549-60 (2006) Article DOI: 10.1021/jm0606138 BindingDB Entry DOI: 10.7270/Q2QR4VB2
					More data for this Ligand-Target Pair
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1 (Homo sapiens (Human))	BDBM12610 (1-[4-({4-amino-5-[(2-methoxyphenyl)carbonyl]pyrimi...) Show SMILES CCCC(=O)N1CCC(CC1)Nc1ncc(C(=O)c2ccccc2OC)c(N)n1 Show InChI InChI=1S/C21H27N5O3/c1-3-6-18(27)26-11-9-14(10-12-26)24-21-23-13-16(20(22)25-21)19(28)15-7-4-5-8-17(15)29-2/h4-5,7-8,13-14H,3,6,9-12H2,1-2H3,(H3,22,23,24,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	278	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc.					Assay Description Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv...				J Med Chem 49: 6549-60 (2006) Article DOI: 10.1021/jm0606138 BindingDB Entry DOI: 10.7270/Q2QR4VB2
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1 (Homo sapiens (Human))	BDBM12609 (1-[4-({4-amino-5-[(2-methoxyphenyl)carbonyl]pyrimi...) Show SMILES COc1ccccc1C(=O)c1cnc(NC2CCN(CC2)C(C)=O)nc1N Show InChI InChI=1S/C19H23N5O3/c1-12(25)24-9-7-13(8-10-24)22-19-21-11-15(18(20)23-19)17(26)14-5-3-4-6-16(14)27-2/h3-6,11,13H,7-10H2,1-2H3,(H3,20,21,22,23)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	327	-38.5	n/a	n/a	n/a	n/a	n/a	7.0	37
Hoffmann-La Roche Inc.					Assay Description Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv...				J Med Chem 49: 6549-60 (2006) Article DOI: 10.1021/jm0606138 BindingDB Entry DOI: 10.7270/Q2QR4VB2
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1 (Homo sapiens (Human))	BDBM12607 (2,4-Diamino-5-ketopyrimidine 25 | 4-({4-amino-5-[(...) Show SMILES CCNC(=O)N1CCC(CC1)Nc1ncc(C(=O)c2ccccc2OC)c(N)n1 Show InChI InChI=1S/C20H26N6O3/c1-3-22-20(28)26-10-8-13(9-11-26)24-19-23-12-15(18(21)25-19)17(27)14-6-4-5-7-16(14)29-2/h4-7,12-13H,3,8-11H2,1-2H3,(H,22,28)(H3,21,23,24,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	409	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc.					Assay Description Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv...				J Med Chem 49: 6549-60 (2006) Article DOI: 10.1021/jm0606138 BindingDB Entry DOI: 10.7270/Q2QR4VB2
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] A (Homo sapiens (Human))	BDBM50292299 ((5S)-3-(3-fluoro-4-(3-methylisoxazol-5-yl)phenyl)-...) Show SMILES Cc1cc(on1)-c1ccc(cc1F)N1C[C@H](CNc2ccon2)OC1=O Show InChI InChI=1S/C17H15FN4O4/c1-10-6-15(26-20-10)13-3-2-11(7-14(13)18)22-9-12(25-17(22)23)8-19-16-4-5-24-21-16/h2-7,12H,8-9H2,1H3,(H,19,21)/t12-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	420	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Boston Curated by ChEMBL					Assay Description Inhibition human liver MAOA activity				Bioorg Med Chem Lett 17: 337-40 (2007) Article DOI: 10.1016/j.bmcl.2006.10.063 BindingDB Entry DOI: 10.7270/Q2HH6JQR
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1 (Homo sapiens (Human))	BDBM12600 (2,4-Diamino-5-ketopyrimidine 18 | 5-[(3-fluorophen...) Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc(C(=O)c3cccc(F)c3)c(N)n2)cc1 Show InChI InChI=1S/C22H23FN6O/c1-28-9-11-29(12-10-28)18-7-5-17(6-8-18)26-22-25-14-19(21(24)27-22)20(30)15-3-2-4-16(23)13-15/h2-8,13-14H,9-12H2,1H3,(H3,24,25,26,27)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	450	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc.					Assay Description Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv...				J Med Chem 49: 6549-60 (2006) Article DOI: 10.1021/jm0606138 BindingDB Entry DOI: 10.7270/Q2QR4VB2
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1 (Homo sapiens (Human))	BDBM12618 (2,4-Diamino-5-ketopyrimidine 36 | 5-[(5-chloro-2-m...) Show SMILES COc1ccc(Cl)cc1C(=O)c1cnc(NC2CCN(CC2)S(C)(=O)=O)nc1N Show InChI InChI=1S/C18H22ClN5O4S/c1-28-15-4-3-11(19)9-13(15)16(25)14-10-21-18(23-17(14)20)22-12-5-7-24(8-6-12)29(2,26)27/h3-4,9-10,12H,5-8H2,1-2H3,(H3,20,21,22,23)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	451	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc.					Assay Description Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv...				J Med Chem 49: 6549-60 (2006) Article DOI: 10.1021/jm0606138 BindingDB Entry DOI: 10.7270/Q2QR4VB2
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1 (Homo sapiens (Human))	BDBM12605 (2,4-Diamino-5-ketopyrimidine 23 | 5-[(2-methoxyphe...) Show SMILES COc1ccccc1C(=O)c1cnc(NC2CCNCC2)nc1N Show InChI InChI=1S/C17H21N5O2/c1-24-14-5-3-2-4-12(14)15(23)13-10-20-17(22-16(13)18)21-11-6-8-19-9-7-11/h2-5,10-11,19H,6-9H2,1H3,(H3,18,20,21,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	481	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc.					Assay Description Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv...				J Med Chem 49: 6549-60 (2006) Article DOI: 10.1021/jm0606138 BindingDB Entry DOI: 10.7270/Q2QR4VB2
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1 (Homo sapiens (Human))	BDBM12624 (2,4-Diamino-5-ketopyrimidine 42 | 2-N-(1-methanesu...) Show SMILES COc1c(F)c(F)c(F)cc1C(=O)c1cnc(NC2CCN(CC2)S(C)(=O)=O)nc1N Show InChI InChI=1S/C18H20F3N5O4S/c1-30-16-10(7-12(19)13(20)14(16)21)15(27)11-8-23-18(25-17(11)22)24-9-3-5-26(6-4-9)31(2,28)29/h7-9H,3-6H2,1-2H3,(H3,22,23,24,25)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	495	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc.					Assay Description Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv...				J Med Chem 49: 6549-60 (2006) Article DOI: 10.1021/jm0606138 BindingDB Entry DOI: 10.7270/Q2QR4VB2
					More data for this Ligand-Target Pair

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