Found 64 hits of Enzyme Inhibition Constant Data 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 |
|---|
Serine/threonine-protein kinase B-raf [V600E]
(Homo sapiens (Human)) | BDBM104842
(US8569316, III-9)Show SMILES Cc1ccc(cc1Nc1ncnc2ccc(nc12)N1CCOCC1)C(=O)Nc1cc(CN2CCCC2)cc(c1)C(F)(F)F Show InChI InChI=1S/C31H32F3N7O2/c1-20-4-5-22(30(42)37-24-15-21(18-40-8-2-3-9-40)14-23(17-24)31(32,33)34)16-26(20)38-29-28-25(35-19-36-29)6-7-27(39-28)41-10-12-43-13-11-41/h4-7,14-17,19H,2-3,8-13,18H2,1H3,(H,37,42)(H,35,36,38) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet 
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim International GmbH
US Patent
| Assay Description
In vitro kinase assay. |
US Patent US8569316 (2013)
BindingDB Entry DOI: 10.7270/Q29W0D44 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase B-raf [V600E]
(Homo sapiens (Human)) | BDBM104840
(US8569316, III-7)Show SMILES CN1CCN(CC1)c1cc(NC(=O)c2ccc(C)c(Nc3ncnc4ccc(nc34)N3CCOCC3)c2)cc(c1)C(F)(F)F Show InChI InChI=1S/C31H33F3N8O2/c1-20-3-4-21(30(43)37-23-16-22(31(32,33)34)17-24(18-23)41-9-7-40(2)8-10-41)15-26(20)38-29-28-25(35-19-36-29)5-6-27(39-28)42-11-13-44-14-12-42/h3-6,15-19H,7-14H2,1-2H3,(H,37,43)(H,35,36,38) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim International GmbH
US Patent
| Assay Description
In vitro kinase assay. |
US Patent US8569316 (2013)
BindingDB Entry DOI: 10.7270/Q29W0D44 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase B-raf [V600E]
(Homo sapiens (Human)) | BDBM104889
(US8569316, IV-1)Show SMILES Cc1ccc(NC(=O)c2cccc(c2)C(C)(C)C#N)cc1Nc1ncnc2ccc(nc12)N1CCOCC1 Show InChI InChI=1S/C29H29N7O2/c1-19-7-8-22(33-28(37)20-5-4-6-21(15-20)29(2,3)17-30)16-24(19)34-27-26-23(31-18-32-27)9-10-25(35-26)36-11-13-38-14-12-36/h4-10,15-16,18H,11-14H2,1-3H3,(H,33,37)(H,31,32,34) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim International GmbH
US Patent
| Assay Description
In vitro kinase assay. |
US Patent US8569316 (2013)
BindingDB Entry DOI: 10.7270/Q29W0D44 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase B-raf [V600E]
(Homo sapiens (Human)) | BDBM104841
(US8569316, III-8)Show SMILES CN1CCCN(CC1)c1cc(NC(=O)c2ccc(C)c(Nc3ncnc4ccc(nc34)N3CCOCC3)c2)cc(c1)C(F)(F)F Show InChI InChI=1S/C32H35F3N8O2/c1-21-4-5-22(16-27(21)39-30-29-26(36-20-37-30)6-7-28(40-29)43-12-14-45-15-13-43)31(44)38-24-17-23(32(33,34)35)18-25(19-24)42-9-3-8-41(2)10-11-42/h4-7,16-20H,3,8-15H2,1-2H3,(H,38,44)(H,36,37,39) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim International GmbH
US Patent
| Assay Description
In vitro kinase assay. |
US Patent US8569316 (2013)
BindingDB Entry DOI: 10.7270/Q29W0D44 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase B-raf [V600E]
(Homo sapiens (Human)) | BDBM104893
(US8569316, IV-5)Show SMILES Cc1ccc(NC(=O)c2cccc(c2)C(C)(C)C#N)cc1Nc1ncnc2ccc(N[C@H]3CCOC3)nc12 |r| Show InChI InChI=1S/C29H29N7O2/c1-18-7-8-21(34-28(37)19-5-4-6-20(13-19)29(2,3)16-30)14-24(18)35-27-26-23(31-17-32-27)9-10-25(36-26)33-22-11-12-38-15-22/h4-10,13-14,17,22H,11-12,15H2,1-3H3,(H,33,36)(H,34,37)(H,31,32,35)/t22-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim International GmbH
US Patent
| Assay Description
In vitro kinase assay. |
US Patent US8569316 (2013)
BindingDB Entry DOI: 10.7270/Q29W0D44 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase B-raf [V600E]
(Homo sapiens (Human)) | BDBM104838
(US8569316, III-5)Show SMILES Cc1ccc(cc1Nc1ncnc2ccc(nc12)N1CCOCC1)C(=O)Nc1cc(n[nH]1)C(C)(C)C Show InChI InChI=1S/C26H30N8O2/c1-16-5-6-17(25(35)30-21-14-20(32-33-21)26(2,3)4)13-19(16)29-24-23-18(27-15-28-24)7-8-22(31-23)34-9-11-36-12-10-34/h5-8,13-15H,9-12H2,1-4H3,(H,27,28,29)(H2,30,32,33,35) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 7 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim International GmbH
US Patent
| Assay Description
In vitro kinase assay. |
US Patent US8569316 (2013)
BindingDB Entry DOI: 10.7270/Q29W0D44 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase B-raf [V600E]
(Homo sapiens (Human)) | BDBM104836
(US8569316, III-3)Show SMILES Cc1ccc(cc1Nc1ncnc2ccc(nc12)N1CCOCC1)C(=O)Nc1cccc(c1)C(C)(C)[N+]#[C-] Show InChI InChI=1S/C29H29N7O2/c1-19-8-9-20(28(37)33-22-7-5-6-21(17-22)29(2,3)30-4)16-24(19)34-27-26-23(31-18-32-27)10-11-25(35-26)36-12-14-38-15-13-36/h5-11,16-18H,12-15H2,1-3H3,(H,33,37)(H,31,32,34) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 7 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim International GmbH
US Patent
| Assay Description
In vitro kinase assay. |
US Patent US8569316 (2013)
BindingDB Entry DOI: 10.7270/Q29W0D44 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase B-raf [V600E]
(Homo sapiens (Human)) | BDBM104890
(US8569316, IV-2)Show SMILES CN1CCN(CC1)c1ccc2ncnc(Nc3cc(NC(=O)c4cccc(c4)C(C)(C)C#N)ccc3C)c2n1 Show InChI InChI=1S/C30H32N8O/c1-20-8-9-23(34-29(39)21-6-5-7-22(16-21)30(2,3)18-31)17-25(20)35-28-27-24(32-19-33-28)10-11-26(36-27)38-14-12-37(4)13-15-38/h5-11,16-17,19H,12-15H2,1-4H3,(H,34,39)(H,32,33,35) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 8 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim International GmbH
US Patent
| Assay Description
In vitro kinase assay. |
US Patent US8569316 (2013)
BindingDB Entry DOI: 10.7270/Q29W0D44 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase B-raf [V600E]
(Homo sapiens (Human)) | BDBM104850
(US8569316, III-17)Show SMILES CN(C)c1ccc2ncnc(Nc3cc(ccc3C)C(=O)Nc3cc(on3)C(C)(C)C)c2n1 Show InChI InChI=1S/C24H27N7O2/c1-14-7-8-15(23(32)28-19-12-18(33-30-19)24(2,3)4)11-17(14)27-22-21-16(25-13-26-22)9-10-20(29-21)31(5)6/h7-13H,1-6H3,(H,25,26,27)(H,28,30,32) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 9 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim International GmbH
US Patent
| Assay Description
In vitro kinase assay. |
US Patent US8569316 (2013)
BindingDB Entry DOI: 10.7270/Q29W0D44 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase B-raf [V600E]
(Homo sapiens (Human)) | BDBM104834
(US8569316, III-1)Show SMILES COc1ccc(NC(=O)c2ccc(C)c(Nc3ncnc4ccc(nc34)N3CCOCC3)c2)cc1C(F)(F)F Show InChI InChI=1S/C27H25F3N6O3/c1-16-3-4-17(26(37)33-18-5-7-22(38-2)19(14-18)27(28,29)30)13-21(16)34-25-24-20(31-15-32-25)6-8-23(35-24)36-9-11-39-12-10-36/h3-8,13-15H,9-12H2,1-2H3,(H,33,37)(H,31,32,34) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 11 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim International GmbH
US Patent
| Assay Description
In vitro kinase assay. |
US Patent US8569316 (2013)
BindingDB Entry DOI: 10.7270/Q29W0D44 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase B-raf [V600E]
(Homo sapiens (Human)) | BDBM104892
(US8569316, IV-4)Show SMILES Cc1ccc(NC(=O)c2cccc(c2)C(C)(C)C#N)cc1Nc1ncnc2ccc(nc12)N1CC[C@H](F)C1 |r| Show InChI InChI=1S/C29H28FN7O/c1-18-7-8-22(34-28(38)19-5-4-6-20(13-19)29(2,3)16-31)14-24(18)35-27-26-23(32-17-33-27)9-10-25(36-26)37-12-11-21(30)15-37/h4-10,13-14,17,21H,11-12,15H2,1-3H3,(H,34,38)(H,32,33,35)/t21-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 11 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim International GmbH
US Patent
| Assay Description
In vitro kinase assay. |
US Patent US8569316 (2013)
BindingDB Entry DOI: 10.7270/Q29W0D44 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase B-raf [V600E]
(Homo sapiens (Human)) | BDBM104845
(US8569316, III-12)Show SMILES CN1CCC(CN2CCN(CC2)c2ccc3ncnc(Nc4cc(ccc4C)C(=O)Nc4cc(on4)C(C)(C)C)c3n2)CC1 Show InChI InChI=1S/C33H43N9O2/c1-22-6-7-24(32(43)37-28-19-27(44-39-28)33(2,3)4)18-26(22)36-31-30-25(34-21-35-31)8-9-29(38-30)42-16-14-41(15-17-42)20-23-10-12-40(5)13-11-23/h6-9,18-19,21,23H,10-17,20H2,1-5H3,(H,34,35,36)(H,37,39,43) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 12 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim International GmbH
US Patent
| Assay Description
In vitro kinase assay. |
US Patent US8569316 (2013)
BindingDB Entry DOI: 10.7270/Q29W0D44 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase B-raf [V600E]
(Homo sapiens (Human)) | BDBM104843
(US8569316, III-10)Show SMILES CN1CCN(CC1)c1ccc2ncnc(Nc3cc(ccc3C)C(=O)Nc3cc(on3)C(C)(C)C)c2n1 Show InChI InChI=1S/C27H32N8O2/c1-17-6-7-18(26(36)31-22-15-21(37-33-22)27(2,3)4)14-20(17)30-25-24-19(28-16-29-25)8-9-23(32-24)35-12-10-34(5)11-13-35/h6-9,14-16H,10-13H2,1-5H3,(H,28,29,30)(H,31,33,36) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 12 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim International GmbH
US Patent
| Assay Description
In vitro kinase assay. |
US Patent US8569316 (2013)
BindingDB Entry DOI: 10.7270/Q29W0D44 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase B-raf [V600E]
(Homo sapiens (Human)) | BDBM104839
(US8569316, III-6)Show SMILES Cc1ccc(cc1Nc1ncnc2ccc(nc12)N1CCOCC1)C(=O)Nc1cc(nn1C)C(C)(C)C Show InChI InChI=1S/C27H32N8O2/c1-17-6-7-18(26(36)32-23-15-21(27(2,3)4)33-34(23)5)14-20(17)30-25-24-19(28-16-29-25)8-9-22(31-24)35-10-12-37-13-11-35/h6-9,14-16H,10-13H2,1-5H3,(H,32,36)(H,28,29,30) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 15 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim International GmbH
US Patent
| Assay Description
In vitro kinase assay. |
US Patent US8569316 (2013)
BindingDB Entry DOI: 10.7270/Q29W0D44 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase B-raf [V600E]
(Homo sapiens (Human)) | BDBM104891
(US8569316, IV-3)Show SMILES COCCN1CCN(CC1)c1ccc2ncnc(Nc3cc(NC(=O)c4cccc(c4)C(C)(C)C#N)ccc3C)c2n1 Show InChI InChI=1S/C32H36N8O2/c1-22-8-9-25(36-31(41)23-6-5-7-24(18-23)32(2,3)20-33)19-27(22)37-30-29-26(34-21-35-30)10-11-28(38-29)40-14-12-39(13-15-40)16-17-42-4/h5-11,18-19,21H,12-17H2,1-4H3,(H,36,41)(H,34,35,37) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 18 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim International GmbH
US Patent
| Assay Description
In vitro kinase assay. |
US Patent US8569316 (2013)
BindingDB Entry DOI: 10.7270/Q29W0D44 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase B-raf [V600E]
(Homo sapiens (Human)) | BDBM104884
(US8569316, III-51)Show SMILES Cc1ccc(cc1Nc1ncnc2ccc(nc12)C1=CCNCC1)C(=O)Nc1cc(on1)C(C)(C)C |t:21| Show InChI InChI=1S/C27H29N7O2/c1-16-5-6-18(26(35)33-23-14-22(36-34-23)27(2,3)4)13-21(16)32-25-24-20(29-15-30-25)8-7-19(31-24)17-9-11-28-12-10-17/h5-9,13-15,28H,10-12H2,1-4H3,(H,29,30,32)(H,33,34,35) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 23 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim International GmbH
US Patent
| Assay Description
In vitro kinase assay. |
US Patent US8569316 (2013)
BindingDB Entry DOI: 10.7270/Q29W0D44 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase B-raf [V600E]
(Homo sapiens (Human)) | BDBM104853
(US8569316, III-20)Show SMILES COc1c(NC(=O)c2ccc(C)c(Nc3ncnc4ccc(nc34)N(C)C3CCOC3)c2)cc(cc1NS(C)(=O)=O)C(C)(C)C Show InChI InChI=1S/C32H39N7O5S/c1-19-8-9-20(31(40)36-25-15-21(32(2,3)4)16-26(29(25)43-6)38-45(7,41)42)14-24(19)35-30-28-23(33-18-34-30)10-11-27(37-28)39(5)22-12-13-44-17-22/h8-11,14-16,18,22,38H,12-13,17H2,1-7H3,(H,36,40)(H,33,34,35) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 24 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim International GmbH
US Patent
| Assay Description
In vitro kinase assay. |
US Patent US8569316 (2013)
BindingDB Entry DOI: 10.7270/Q29W0D44 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase B-raf [V600E]
(Homo sapiens (Human)) | BDBM104855
(US8569316, III-22)Show SMILES COc1c(NC(=O)c2ccc(C)c(Nc3ncnc4ccc(nc34)N3CC[C@@H](F)C3)c2)cc(cc1NS(C)(=O)=O)C(C)(C)C |r| Show InChI InChI=1S/C31H36FN7O4S/c1-18-7-8-19(30(40)36-24-14-20(31(2,3)4)15-25(28(24)43-5)38-44(6,41)42)13-23(18)35-29-27-22(33-17-34-29)9-10-26(37-27)39-12-11-21(32)16-39/h7-10,13-15,17,21,38H,11-12,16H2,1-6H3,(H,36,40)(H,33,34,35)/t21-/m1/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 25 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim International GmbH
US Patent
| Assay Description
In vitro kinase assay. |
US Patent US8569316 (2013)
BindingDB Entry DOI: 10.7270/Q29W0D44 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase B-raf [V600E]
(Homo sapiens (Human)) | BDBM104848
(US8569316, III-15)Show SMILES COc1ccc(NC(=O)c2ccc(C)c(Nc3ncnc4ccc(nc34)N3CCN(CC4CCN(C)CC4)CC3)c2)cc1C(F)(F)F Show InChI InChI=1S/C34H39F3N8O2/c1-22-4-5-24(33(46)40-25-6-8-29(47-3)26(19-25)34(35,36)37)18-28(22)41-32-31-27(38-21-39-32)7-9-30(42-31)45-16-14-44(15-17-45)20-23-10-12-43(2)13-11-23/h4-9,18-19,21,23H,10-17,20H2,1-3H3,(H,40,46)(H,38,39,41) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 26 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim International GmbH
US Patent
| Assay Description
In vitro kinase assay. |
US Patent US8569316 (2013)
BindingDB Entry DOI: 10.7270/Q29W0D44 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase B-raf [V600E]
(Homo sapiens (Human)) | BDBM104854
(US8569316, III-21)Show SMILES COc1c(NC(=O)c2ccc(C)c(Nc3ncnc4ccc(NC5CCOC5)nc34)c2)cc(cc1NS(C)(=O)=O)C(C)(C)C Show InChI InChI=1S/C31H37N7O5S/c1-18-7-8-19(30(39)36-24-14-20(31(2,3)4)15-25(28(24)42-5)38-44(6,40)41)13-23(18)35-29-27-22(32-17-33-29)9-10-26(37-27)34-21-11-12-43-16-21/h7-10,13-15,17,21,38H,11-12,16H2,1-6H3,(H,34,37)(H,36,39)(H,32,33,35) | PDB
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| n/a | n/a | 30 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim International GmbH
US Patent
| Assay Description
In vitro kinase assay. |
US Patent US8569316 (2013)
BindingDB Entry DOI: 10.7270/Q29W0D44 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase B-raf [V600E]
(Homo sapiens (Human)) | BDBM104835
(US8569316, III-2)Show SMILES Cc1ccc(cc1Nc1ncnc2ccc(nc12)N1CCOCC1)C(=O)Nc1cc(on1)C(C)(C)C Show InChI InChI=1S/C26H29N7O3/c1-16-5-6-17(25(34)30-21-14-20(36-32-21)26(2,3)4)13-19(16)29-24-23-18(27-15-28-24)7-8-22(31-23)33-9-11-35-12-10-33/h5-8,13-15H,9-12H2,1-4H3,(H,27,28,29)(H,30,32,34) | PDB
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Boehringer Ingelheim International GmbH
US Patent
| Assay Description
In vitro kinase assay. |
US Patent US8569316 (2013)
BindingDB Entry DOI: 10.7270/Q29W0D44 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase B-raf [V600E]
(Homo sapiens (Human)) | BDBM104844
(US8569316, III-11)Show SMILES COCCN1CCN(CC1)c1ccc2ncnc(Nc3cc(ccc3C)C(=O)Nc3cc(on3)C(C)(C)C)c2n1 Show InChI InChI=1S/C29H36N8O3/c1-19-6-7-20(28(38)33-24-17-23(40-35-24)29(2,3)4)16-22(19)32-27-26-21(30-18-31-27)8-9-25(34-26)37-12-10-36(11-13-37)14-15-39-5/h6-9,16-18H,10-15H2,1-5H3,(H,30,31,32)(H,33,35,38) | PDB
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Boehringer Ingelheim International GmbH
US Patent
| Assay Description
In vitro kinase assay. |
US Patent US8569316 (2013)
BindingDB Entry DOI: 10.7270/Q29W0D44 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase B-raf [V600E]
(Homo sapiens (Human)) | BDBM104849
(US8569316, III-16)Show SMILES COc1ccc(NC(=O)c2ccc(C)c(Nc3ncnc4ccc(nc34)N(C)C)c2)cc1C(F)(F)F Show InChI InChI=1S/C25H23F3N6O2/c1-14-5-6-15(24(35)31-16-7-9-20(36-4)17(12-16)25(26,27)28)11-19(14)32-23-22-18(29-13-30-23)8-10-21(33-22)34(2)3/h5-13H,1-4H3,(H,31,35)(H,29,30,32) | PDB
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| n/a | n/a | 44 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim International GmbH
US Patent
| Assay Description
In vitro kinase assay. |
US Patent US8569316 (2013)
BindingDB Entry DOI: 10.7270/Q29W0D44 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase B-raf [V600E]
(Homo sapiens (Human)) | BDBM104857
(US8569316, III-24)Show SMILES COc1c(NC(=O)c2ccc(C)c(Nc3ncnc4ccc(nc34)N3CCOCC3)c2)cc(cc1NS(C)(=O)=O)C(C)(C)C Show InChI InChI=1S/C31H37N7O5S/c1-19-7-8-20(30(39)35-24-16-21(31(2,3)4)17-25(28(24)42-5)37-44(6,40)41)15-23(19)34-29-27-22(32-18-33-29)9-10-26(36-27)38-11-13-43-14-12-38/h7-10,15-18,37H,11-14H2,1-6H3,(H,35,39)(H,32,33,34) | PDB
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Boehringer Ingelheim International GmbH
US Patent
| Assay Description
In vitro kinase assay. |
US Patent US8569316 (2013)
BindingDB Entry DOI: 10.7270/Q29W0D44 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase B-raf [V600E]
(Homo sapiens (Human)) | BDBM104846
(US8569316, III-13)Show SMILES COc1ccc(NC(=O)c2ccc(C)c(Nc3ncnc4ccc(nc34)N3CCN(C)CC3)c2)cc1C(F)(F)F Show InChI InChI=1S/C28H28F3N7O2/c1-17-4-5-18(27(39)34-19-6-8-23(40-3)20(15-19)28(29,30)31)14-22(17)35-26-25-21(32-16-33-26)7-9-24(36-25)38-12-10-37(2)11-13-38/h4-9,14-16H,10-13H2,1-3H3,(H,34,39)(H,32,33,35) | PDB
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Boehringer Ingelheim International GmbH
US Patent
| Assay Description
In vitro kinase assay. |
US Patent US8569316 (2013)
BindingDB Entry DOI: 10.7270/Q29W0D44 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase B-raf [V600E]
(Homo sapiens (Human)) | BDBM104864
(US8569316, III-31)Show SMILES COc1c(NC(=O)c2ccc(C)c(Nc3ncnc4ccc(nc34)C3CCNCC3)c2)cc(cc1NS(C)(=O)=O)C(C)(C)C Show InChI InChI=1S/C32H39N7O4S/c1-19-7-8-21(31(40)38-26-16-22(32(2,3)4)17-27(29(26)43-5)39-44(6,41)42)15-25(19)37-30-28-24(34-18-35-30)10-9-23(36-28)20-11-13-33-14-12-20/h7-10,15-18,20,33,39H,11-14H2,1-6H3,(H,38,40)(H,34,35,37) | PDB
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Boehringer Ingelheim International GmbH
US Patent
| Assay Description
In vitro kinase assay. |
US Patent US8569316 (2013)
BindingDB Entry DOI: 10.7270/Q29W0D44 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase B-raf [V600E]
(Homo sapiens (Human)) | BDBM104860
(US8569316, III-27)Show SMILES COc1c(NC(=O)c2ccc(C)c(Nc3ncnc4ccc(nc34)C3=CCNCC3)c2)cc(cc1NS(C)(=O)=O)C(C)(C)C |t:26| Show InChI InChI=1S/C32H37N7O4S/c1-19-7-8-21(31(40)38-26-16-22(32(2,3)4)17-27(29(26)43-5)39-44(6,41)42)15-25(19)37-30-28-24(34-18-35-30)10-9-23(36-28)20-11-13-33-14-12-20/h7-11,15-18,33,39H,12-14H2,1-6H3,(H,38,40)(H,34,35,37) | PDB
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Boehringer Ingelheim International GmbH
US Patent
| Assay Description
In vitro kinase assay. |
US Patent US8569316 (2013)
BindingDB Entry DOI: 10.7270/Q29W0D44 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase B-raf [V600E]
(Homo sapiens (Human)) | BDBM104830
(US8569316, I-1)Show SMILES COc1ccc(NC(=O)c2ccc(C)c(Nc3ncnc4cnc(cc34)N3CCOCC3)c2)cc1C(F)(F)F Show InChI InChI=1S/C27H25F3N6O3/c1-16-3-4-17(26(37)34-18-5-6-23(38-2)20(12-18)27(28,29)30)11-21(16)35-25-19-13-24(36-7-9-39-10-8-36)31-14-22(19)32-15-33-25/h3-6,11-15H,7-10H2,1-2H3,(H,34,37)(H,32,33,35) | PDB
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Boehringer Ingelheim International GmbH
US Patent
| Assay Description
In vitro kinase assay. |
US Patent US8569316 (2013)
BindingDB Entry DOI: 10.7270/Q29W0D44 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase B-raf [V600E]
(Homo sapiens (Human)) | BDBM104847
(US8569316, III-14)Show SMILES COCCN1CCN(CC1)c1ccc2ncnc(Nc3cc(ccc3C)C(=O)Nc3ccc(OC)c(c3)C(F)(F)F)c2n1 Show InChI InChI=1S/C30H32F3N7O3/c1-19-4-5-20(29(41)36-21-6-8-25(43-3)22(17-21)30(31,32)33)16-24(19)37-28-27-23(34-18-35-28)7-9-26(38-27)40-12-10-39(11-13-40)14-15-42-2/h4-9,16-18H,10-15H2,1-3H3,(H,36,41)(H,34,35,37) | PDB
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| n/a | n/a | 140 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim International GmbH
US Patent
| Assay Description
In vitro kinase assay. |
US Patent US8569316 (2013)
BindingDB Entry DOI: 10.7270/Q29W0D44 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase B-raf [V600E]
(Homo sapiens (Human)) | BDBM104872
(US8569316, III-39)Show SMILES COc1c(NC(=O)c2ccc(C)c(Nc3ncnc4ccc(nc34)C3CCNC3)c2)cc(cc1NS(C)(=O)=O)C(C)(C)C Show InChI InChI=1S/C31H37N7O4S/c1-18-7-8-19(30(39)37-25-14-21(31(2,3)4)15-26(28(25)42-5)38-43(6,40)41)13-24(18)36-29-27-23(33-17-34-29)10-9-22(35-27)20-11-12-32-16-20/h7-10,13-15,17,20,32,38H,11-12,16H2,1-6H3,(H,37,39)(H,33,34,36) | PDB
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| n/a | n/a | 151 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim International GmbH
US Patent
| Assay Description
In vitro kinase assay. |
US Patent US8569316 (2013)
BindingDB Entry DOI: 10.7270/Q29W0D44 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase B-raf [V600E]
(Homo sapiens (Human)) | BDBM104865
(US8569316, III-32)Show SMILES COc1c(NC(=O)c2ccc(C)c(Nc3ncnc4ccc(nc34)C3CCN(C)CC3)c2)cc(cc1NS(C)(=O)=O)C(C)(C)C Show InChI InChI=1S/C33H41N7O4S/c1-20-8-9-22(32(41)38-27-17-23(33(2,3)4)18-28(30(27)44-6)39-45(7,42)43)16-26(20)37-31-29-25(34-19-35-31)11-10-24(36-29)21-12-14-40(5)15-13-21/h8-11,16-19,21,39H,12-15H2,1-7H3,(H,38,41)(H,34,35,37) | PDB
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Boehringer Ingelheim International GmbH
US Patent
| Assay Description
In vitro kinase assay. |
US Patent US8569316 (2013)
BindingDB Entry DOI: 10.7270/Q29W0D44 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase B-raf [V600E]
(Homo sapiens (Human)) | BDBM104870
(US8569316, III-37)Show SMILES COc1c(NC(=O)c2ccc(C)c(Nc3ncnc4ccc(CC5CCNCC5)nc34)c2)cc(cc1NS(C)(=O)=O)C(C)(C)C Show InChI InChI=1S/C33H41N7O4S/c1-20-7-8-22(32(41)39-27-17-23(33(2,3)4)18-28(30(27)44-5)40-45(6,42)43)16-26(20)38-31-29-25(35-19-36-31)10-9-24(37-29)15-21-11-13-34-14-12-21/h7-10,16-19,21,34,40H,11-15H2,1-6H3,(H,39,41)(H,35,36,38) | PDB
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| n/a | n/a | 170 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim International GmbH
US Patent
| Assay Description
In vitro kinase assay. |
US Patent US8569316 (2013)
BindingDB Entry DOI: 10.7270/Q29W0D44 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase B-raf [V600E]
(Homo sapiens (Human)) | BDBM104866
(US8569316, III-33)Show SMILES CCN1CCC(CC1)c1ccc2ncnc(Nc3cc(ccc3C)C(=O)Nc3cc(cc(NS(C)(=O)=O)c3OC)C(C)(C)C)c2n1 Show InChI InChI=1S/C34H43N7O4S/c1-8-41-15-13-22(14-16-41)25-11-12-26-30(37-25)32(36-20-35-26)38-27-17-23(10-9-21(27)2)33(42)39-28-18-24(34(3,4)5)19-29(31(28)45-6)40-46(7,43)44/h9-12,17-20,22,40H,8,13-16H2,1-7H3,(H,39,42)(H,35,36,38) | PDB
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| n/a | n/a | 185 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim International GmbH
US Patent
| Assay Description
In vitro kinase assay. |
US Patent US8569316 (2013)
BindingDB Entry DOI: 10.7270/Q29W0D44 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase B-raf [V600E]
(Homo sapiens (Human)) | BDBM104886
(US8569316, III-53)Show SMILES COCCN1CCN(CC1)c1ccc2ncnc(Sc3cc(ccc3C)C(=O)Nc3cc(cc(c3)C(F)(F)F)N3CCN(C)CC3)c2n1 Show InChI InChI=1S/C34H39F3N8O2S/c1-23-4-5-24(32(46)40-26-19-25(34(35,36)37)20-27(21-26)44-12-8-42(2)9-13-44)18-29(23)48-33-31-28(38-22-39-33)6-7-30(41-31)45-14-10-43(11-15-45)16-17-47-3/h4-7,18-22H,8-17H2,1-3H3,(H,40,46) | PDB
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| n/a | n/a | 190 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim International GmbH
US Patent
| Assay Description
In vitro kinase assay. |
US Patent US8569316 (2013)
BindingDB Entry DOI: 10.7270/Q29W0D44 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase B-raf [V600E]
(Homo sapiens (Human)) | BDBM104876
(US8569316, III-43)Show SMILES COc1c(NC(=O)c2ccc(C)c(Nc3ncnc4ccc(CC5CNCCOC5)nc34)c2)cc(cc1NS(C)(=O)=O)C(C)(C)C Show InChI InChI=1S/C33H41N7O5S/c1-20-7-8-22(32(41)39-27-15-23(33(2,3)4)16-28(30(27)44-5)40-46(6,42)43)14-26(20)38-31-29-25(35-19-36-31)10-9-24(37-29)13-21-17-34-11-12-45-18-21/h7-10,14-16,19,21,34,40H,11-13,17-18H2,1-6H3,(H,39,41)(H,35,36,38) | PDB
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| n/a | n/a | 213 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim International GmbH
US Patent
| Assay Description
In vitro kinase assay. |
US Patent US8569316 (2013)
BindingDB Entry DOI: 10.7270/Q29W0D44 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase B-raf [V600E]
(Homo sapiens (Human)) | BDBM104831
(US8569316, I-2)Show SMILES COc1ccc(NC(=O)c2ccc(C)c(Nc3ncnc4cnc(cc34)N3CCN(C)CC3)c2)cc1C(F)(F)F Show InChI InChI=1S/C28H28F3N7O2/c1-17-4-5-18(27(39)35-19-6-7-24(40-3)21(13-19)28(29,30)31)12-22(17)36-26-20-14-25(32-15-23(20)33-16-34-26)38-10-8-37(2)9-11-38/h4-7,12-16H,8-11H2,1-3H3,(H,35,39)(H,33,34,36) | PDB
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| n/a | n/a | 224 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim International GmbH
US Patent
| Assay Description
In vitro kinase assay. |
US Patent US8569316 (2013)
BindingDB Entry DOI: 10.7270/Q29W0D44 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase B-raf [V600E]
(Homo sapiens (Human)) | BDBM104851
(US8569316, III-18)Show SMILES COc1c(NC(=O)c2ccc(C)c(Nc3ncnc4ccc(nc34)N3CCN(C)CC3)c2)cc(cc1NS(C)(=O)=O)C(C)(C)C Show InChI InChI=1S/C32H40N8O4S/c1-20-8-9-21(31(41)36-25-17-22(32(2,3)4)18-26(29(25)44-6)38-45(7,42)43)16-24(20)35-30-28-23(33-19-34-30)10-11-27(37-28)40-14-12-39(5)13-15-40/h8-11,16-19,38H,12-15H2,1-7H3,(H,36,41)(H,33,34,35) | PDB
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| n/a | n/a | 225 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim International GmbH
US Patent
| Assay Description
In vitro kinase assay. |
US Patent US8569316 (2013)
BindingDB Entry DOI: 10.7270/Q29W0D44 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase B-raf [V600E]
(Homo sapiens (Human)) | BDBM104875
(US8569316, III-42)Show SMILES COc1c(NC(=O)c2ccc(C)c(Nc3ncnc4ccc(nc34)C3CCCNC3)c2)cc(cc1NS(C)(=O)=O)C(C)(C)C Show InChI InChI=1S/C32H39N7O4S/c1-19-9-10-20(31(40)38-26-15-22(32(2,3)4)16-27(29(26)43-5)39-44(6,41)42)14-25(19)37-30-28-24(34-18-35-30)12-11-23(36-28)21-8-7-13-33-17-21/h9-12,14-16,18,21,33,39H,7-8,13,17H2,1-6H3,(H,38,40)(H,34,35,37) | PDB
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| n/a | n/a | 229 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim International GmbH
US Patent
| Assay Description
In vitro kinase assay. |
US Patent US8569316 (2013)
BindingDB Entry DOI: 10.7270/Q29W0D44 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase B-raf [V600E]
(Homo sapiens (Human)) | BDBM104867
(US8569316, III-34)Show SMILES COc1c(NC(=O)c2ccc(C)c(Nc3ncnc4ccc(nc34)C3CCN(CC3)C(C)C)c2)cc(cc1NS(C)(=O)=O)C(C)(C)C Show InChI InChI=1S/C35H45N7O4S/c1-21(2)42-15-13-23(14-16-42)26-11-12-27-31(38-26)33(37-20-36-27)39-28-17-24(10-9-22(28)3)34(43)40-29-18-25(35(4,5)6)19-30(32(29)46-7)41-47(8,44)45/h9-12,17-21,23,41H,13-16H2,1-8H3,(H,40,43)(H,36,37,39) | PDB
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| n/a | n/a | 257 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim International GmbH
US Patent
| Assay Description
In vitro kinase assay. |
US Patent US8569316 (2013)
BindingDB Entry DOI: 10.7270/Q29W0D44 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase B-raf [V600E]
(Homo sapiens (Human)) | BDBM104885
(US8569316, III-52)Show SMILES COCCN1CCN(CC1)c1ccc2ncnc(Sc3cc(ccc3C)C(=O)Nc3cccc(c3)C(C)(C)C#N)c2n1 Show InChI InChI=1S/C32H35N7O2S/c1-22-8-9-23(30(40)36-25-7-5-6-24(19-25)32(2,3)20-33)18-27(22)42-31-29-26(34-21-35-31)10-11-28(37-29)39-14-12-38(13-15-39)16-17-41-4/h5-11,18-19,21H,12-17H2,1-4H3,(H,36,40) | PDB
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| n/a | n/a | 261 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim International GmbH
US Patent
| Assay Description
In vitro kinase assay. |
US Patent US8569316 (2013)
BindingDB Entry DOI: 10.7270/Q29W0D44 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase B-raf [V600E]
(Homo sapiens (Human)) | BDBM104887
(US8569316, III-54)Show SMILES COCCN1CCN(CC1)c1ccc2ncnc(Sc3cc(ccc3C)C(=O)Nc3cc(on3)C(C)(C)C)c2n1 Show InChI InChI=1S/C29H35N7O3S/c1-19-6-7-20(27(37)32-24-17-23(39-34-24)29(2,3)4)16-22(19)40-28-26-21(30-18-31-28)8-9-25(33-26)36-12-10-35(11-13-36)14-15-38-5/h6-9,16-18H,10-15H2,1-5H3,(H,32,34,37) | PDB
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Boehringer Ingelheim International GmbH
US Patent
| Assay Description
In vitro kinase assay. |
US Patent US8569316 (2013)
BindingDB Entry DOI: 10.7270/Q29W0D44 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase B-raf [V600E]
(Homo sapiens (Human)) | BDBM104871
(US8569316, III-38)Show SMILES COc1c(NC(=O)c2ccc(C)c(Nc3ncnc4ccc(nc34)C3=CCNC3)c2)cc(cc1NS(C)(=O)=O)C(C)(C)C |t:26| Show InChI InChI=1S/C31H35N7O4S/c1-18-7-8-19(30(39)37-25-14-21(31(2,3)4)15-26(28(25)42-5)38-43(6,40)41)13-24(18)36-29-27-23(33-17-34-29)10-9-22(35-27)20-11-12-32-16-20/h7-11,13-15,17,32,38H,12,16H2,1-6H3,(H,37,39)(H,33,34,36) | PDB
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Boehringer Ingelheim International GmbH
US Patent
| Assay Description
In vitro kinase assay. |
US Patent US8569316 (2013)
BindingDB Entry DOI: 10.7270/Q29W0D44 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase B-raf [V600E]
(Homo sapiens (Human)) | BDBM104873
(US8569316, III-40)Show SMILES COc1c(NC(=O)c2ccc(C)c(Nc3ncnc4ccc(nc34)C3CCN(C)C3)c2)cc(cc1NS(C)(=O)=O)C(C)(C)C Show InChI InChI=1S/C32H39N7O4S/c1-19-8-9-20(31(40)37-26-15-22(32(2,3)4)16-27(29(26)43-6)38-44(7,41)42)14-25(19)36-30-28-24(33-18-34-30)11-10-23(35-28)21-12-13-39(5)17-21/h8-11,14-16,18,21,38H,12-13,17H2,1-7H3,(H,37,40)(H,33,34,36) | PDB
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Boehringer Ingelheim International GmbH
US Patent
| Assay Description
In vitro kinase assay. |
US Patent US8569316 (2013)
BindingDB Entry DOI: 10.7270/Q29W0D44 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase B-raf [V600E]
(Homo sapiens (Human)) | BDBM104868
(US8569316, III-35)Show SMILES COc1c(NC(=O)c2ccc(C)c(Nc3ncnc4ccc(nc34)C3CCN(CC4CC4)CC3)c2)cc(cc1NS(C)(=O)=O)C(C)(C)C Show InChI InChI=1S/C36H45N7O4S/c1-22-7-10-25(35(44)41-30-18-26(36(2,3)4)19-31(33(30)47-5)42-48(6,45)46)17-29(22)40-34-32-28(37-21-38-34)12-11-27(39-32)24-13-15-43(16-14-24)20-23-8-9-23/h7,10-12,17-19,21,23-24,42H,8-9,13-16,20H2,1-6H3,(H,41,44)(H,37,38,40) | PDB
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| n/a | n/a | 288 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim International GmbH
US Patent
| Assay Description
In vitro kinase assay. |
US Patent US8569316 (2013)
BindingDB Entry DOI: 10.7270/Q29W0D44 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase B-raf [V600E]
(Homo sapiens (Human)) | BDBM104862
(US8569316, III-29)Show SMILES COc1c(NC(=O)c2ccc(C)c(Nc3ncnc4ccc(nc34)C3=CCN(CC3)C(C)C)c2)cc(cc1NS(C)(=O)=O)C(C)(C)C |t:26| Show InChI InChI=1S/C35H43N7O4S/c1-21(2)42-15-13-23(14-16-42)26-11-12-27-31(38-26)33(37-20-36-27)39-28-17-24(10-9-22(28)3)34(43)40-29-18-25(35(4,5)6)19-30(32(29)46-7)41-47(8,44)45/h9-13,17-21,41H,14-16H2,1-8H3,(H,40,43)(H,36,37,39) | PDB
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Boehringer Ingelheim International GmbH
US Patent
| Assay Description
In vitro kinase assay. |
US Patent US8569316 (2013)
BindingDB Entry DOI: 10.7270/Q29W0D44 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase B-raf [V600E]
(Homo sapiens (Human)) | BDBM104874
(US8569316, III-41)Show SMILES COCCN1CCC(C1)c1ccc2ncnc(Nc3cc(ccc3C)C(=O)Nc3cc(cc(NS(C)(=O)=O)c3OC)C(C)(C)C)c2n1 Show InChI InChI=1S/C34H43N7O5S/c1-21-8-9-22(33(42)39-28-17-24(34(2,3)4)18-29(31(28)46-6)40-47(7,43)44)16-27(21)38-32-30-26(35-20-36-32)11-10-25(37-30)23-12-13-41(19-23)14-15-45-5/h8-11,16-18,20,23,40H,12-15,19H2,1-7H3,(H,39,42)(H,35,36,38) | PDB
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Boehringer Ingelheim International GmbH
US Patent
| Assay Description
In vitro kinase assay. |
US Patent US8569316 (2013)
BindingDB Entry DOI: 10.7270/Q29W0D44 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase B-raf [V600E]
(Homo sapiens (Human)) | BDBM104832
(US8569316, I-3)Show SMILES COc1ccc(NC(=O)c2ccc(C)c(Nc3ncnc4cnc(cc34)N3CCCC3)c2)cc1C(F)(F)F Show InChI InChI=1S/C27H25F3N6O2/c1-16-5-6-17(26(37)34-18-7-8-23(38-2)20(12-18)27(28,29)30)11-21(16)35-25-19-13-24(36-9-3-4-10-36)31-14-22(19)32-15-33-25/h5-8,11-15H,3-4,9-10H2,1-2H3,(H,34,37)(H,32,33,35) | PDB
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| n/a | n/a | 316 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim International GmbH
US Patent
| Assay Description
In vitro kinase assay. |
US Patent US8569316 (2013)
BindingDB Entry DOI: 10.7270/Q29W0D44 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase B-raf [V600E]
(Homo sapiens (Human)) | BDBM104863
(US8569316, III-30)Show SMILES COc1c(NC(=O)c2ccc(C)c(Nc3ncnc4ccc(nc34)C3=CCN(C)CC3)c2)cc(cc1NS(C)(=O)=O)C(C)(C)C |t:26| Show InChI InChI=1S/C33H39N7O4S/c1-20-8-9-22(32(41)38-27-17-23(33(2,3)4)18-28(30(27)44-6)39-45(7,42)43)16-26(20)37-31-29-25(34-19-35-31)11-10-24(36-29)21-12-14-40(5)15-13-21/h8-12,16-19,39H,13-15H2,1-7H3,(H,38,41)(H,34,35,37) | PDB
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| n/a | n/a | 344 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim International GmbH
US Patent
| Assay Description
In vitro kinase assay. |
US Patent US8569316 (2013)
BindingDB Entry DOI: 10.7270/Q29W0D44 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase B-raf [V600E]
(Homo sapiens (Human)) | BDBM104877
(US8569316, III-44)Show SMILES COc1c(NC(=O)c2ccc(C)c(Nc3ncnc4ccc(CC5CCN(C)CC5)nc34)c2)cc(cc1NS(C)(=O)=O)C(C)(C)C Show InChI InChI=1S/C34H43N7O4S/c1-21-8-9-23(33(42)39-28-18-24(34(2,3)4)19-29(31(28)45-6)40-46(7,43)44)17-27(21)38-32-30-26(35-20-36-32)11-10-25(37-30)16-22-12-14-41(5)15-13-22/h8-11,17-20,22,40H,12-16H2,1-7H3,(H,39,42)(H,35,36,38) | PDB
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| n/a | n/a | 364 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim International GmbH
US Patent
| Assay Description
In vitro kinase assay. |
US Patent US8569316 (2013)
BindingDB Entry DOI: 10.7270/Q29W0D44 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase B-raf [V600E]
(Homo sapiens (Human)) | BDBM104861
(US8569316, III-28)Show SMILES COc1c(NC(=O)c2ccc(C)c(Nc3ncnc4ccc(C)nc34)c2)cc(cc1NS(C)(=O)=O)C(C)(C)C Show InChI InChI=1S/C28H32N6O4S/c1-16-8-10-18(12-21(16)32-26-24-20(29-15-30-26)11-9-17(2)31-24)27(35)33-22-13-19(28(3,4)5)14-23(25(22)38-6)34-39(7,36)37/h8-15,34H,1-7H3,(H,33,35)(H,29,30,32) | PDB
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| n/a | n/a | 431 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim International GmbH
US Patent
| Assay Description
In vitro kinase assay. |
US Patent US8569316 (2013)
BindingDB Entry DOI: 10.7270/Q29W0D44 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase B-raf [V600E]
(Homo sapiens (Human)) | BDBM104869
(US8569316, III-36)Show SMILES COCCN1CCC(CC1)c1ccc2ncnc(Nc3cc(ccc3C)C(=O)Nc3cc(cc(NS(C)(=O)=O)c3OC)C(C)(C)C)c2n1 Show InChI InChI=1S/C35H45N7O5S/c1-22-8-9-24(34(43)40-29-19-25(35(2,3)4)20-30(32(29)47-6)41-48(7,44)45)18-28(22)39-33-31-27(36-21-37-33)11-10-26(38-31)23-12-14-42(15-13-23)16-17-46-5/h8-11,18-21,23,41H,12-17H2,1-7H3,(H,40,43)(H,36,37,39) | PDB
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| n/a | n/a | 443 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim International GmbH
US Patent
| Assay Description
In vitro kinase assay. |
US Patent US8569316 (2013)
BindingDB Entry DOI: 10.7270/Q29W0D44 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase B-raf [V600E]
(Homo sapiens (Human)) | BDBM104852
(US8569316, III-19)Show SMILES COCCN1CCN(CC1)c1ccc2ncnc(Nc3cc(ccc3C)C(=O)Nc3cc(cc(NS(C)(=O)=O)c3OC)C(C)(C)C)c2n1 Show InChI InChI=1S/C34H44N8O5S/c1-22-8-9-23(33(43)38-27-19-24(34(2,3)4)20-28(31(27)47-6)40-48(7,44)45)18-26(22)37-32-30-25(35-21-36-32)10-11-29(39-30)42-14-12-41(13-15-42)16-17-46-5/h8-11,18-21,40H,12-17H2,1-7H3,(H,38,43)(H,35,36,37) | PDB
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| n/a | n/a | 476 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim International GmbH
US Patent
| Assay Description
In vitro kinase assay. |
US Patent US8569316 (2013)
BindingDB Entry DOI: 10.7270/Q29W0D44 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase B-raf [V600E]
(Homo sapiens (Human)) | BDBM104883
(US8569316, III-50)Show SMILES CCOCCN1CCC(Cc2ccc3ncnc(Nc4cc(ccc4C)C(=O)Nc4cc(cc(NS(C)(=O)=O)c4OC)C(C)(C)C)c3n2)CC1 Show InChI InChI=1S/C37H49N7O5S/c1-8-49-18-17-44-15-13-25(14-16-44)19-28-11-12-29-33(40-28)35(39-23-38-29)41-30-20-26(10-9-24(30)2)36(45)42-31-21-27(37(3,4)5)22-32(34(31)48-6)43-50(7,46)47/h9-12,20-23,25,43H,8,13-19H2,1-7H3,(H,42,45)(H,38,39,41) | PDB
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| n/a | n/a | 479 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim International GmbH
US Patent
| Assay Description
In vitro kinase assay. |
US Patent US8569316 (2013)
BindingDB Entry DOI: 10.7270/Q29W0D44 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase B-raf [V600E]
(Homo sapiens (Human)) | BDBM104882
(US8569316, III-49)Show SMILES COCCN1CCC(Cc2ccc3ncnc(Nc4cc(ccc4C)C(=O)Nc4cc(cc(NS(C)(=O)=O)c4OC)C(C)(C)C)c3n2)CC1 Show InChI InChI=1S/C36H47N7O5S/c1-23-8-9-25(35(44)41-30-20-26(36(2,3)4)21-31(33(30)48-6)42-49(7,45)46)19-29(23)40-34-32-28(37-22-38-34)11-10-27(39-32)18-24-12-14-43(15-13-24)16-17-47-5/h8-11,19-22,24,42H,12-18H2,1-7H3,(H,41,44)(H,37,38,40) | PDB
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| n/a | n/a | 496 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim International GmbH
US Patent
| Assay Description
In vitro kinase assay. |
US Patent US8569316 (2013)
BindingDB Entry DOI: 10.7270/Q29W0D44 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase B-raf [V600E]
(Homo sapiens (Human)) | BDBM104880
(US8569316, III-47)Show SMILES COc1c(NC(=O)c2ccc(C)c(Nc3ncnc4ccc(CC5CCN(CC6CC6)CC5)nc34)c2)cc(cc1NS(C)(=O)=O)C(C)(C)C Show InChI InChI=1S/C37H47N7O4S/c1-23-7-10-26(36(45)42-31-19-27(37(2,3)4)20-32(34(31)48-5)43-49(6,46)47)18-30(23)41-35-33-29(38-22-39-35)12-11-28(40-33)17-24-13-15-44(16-14-24)21-25-8-9-25/h7,10-12,18-20,22,24-25,43H,8-9,13-17,21H2,1-6H3,(H,42,45)(H,38,39,41) | PDB
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| n/a | n/a | 504 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim International GmbH
US Patent
| Assay Description
In vitro kinase assay. |
US Patent US8569316 (2013)
BindingDB Entry DOI: 10.7270/Q29W0D44 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase B-raf [V600E]
(Homo sapiens (Human)) | BDBM104856
(US8569316, III-23)Show SMILES CCN1CCN(CC1)c1ccc2ncnc(Nc3cc(ccc3C)C(=O)Nc3cc(cc(NS(C)(=O)=O)c3OC)C(C)(C)C)c2n1 Show InChI InChI=1S/C33H42N8O4S/c1-8-40-13-15-41(16-14-40)28-12-11-24-29(38-28)31(35-20-34-24)36-25-17-22(10-9-21(25)2)32(42)37-26-18-23(33(3,4)5)19-27(30(26)45-6)39-46(7,43)44/h9-12,17-20,39H,8,13-16H2,1-7H3,(H,37,42)(H,34,35,36) | PDB
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| n/a | n/a | 508 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim International GmbH
US Patent
| Assay Description
In vitro kinase assay. |
US Patent US8569316 (2013)
BindingDB Entry DOI: 10.7270/Q29W0D44 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase B-raf [V600E]
(Homo sapiens (Human)) | BDBM104878
(US8569316, III-45)Show SMILES CCN1CCC(Cc2ccc3ncnc(Nc4cc(ccc4C)C(=O)Nc4cc(cc(NS(C)(=O)=O)c4OC)C(C)(C)C)c3n2)CC1 Show InChI InChI=1S/C35H45N7O4S/c1-8-42-15-13-23(14-16-42)17-26-11-12-27-31(38-26)33(37-21-36-27)39-28-18-24(10-9-22(28)2)34(43)40-29-19-25(35(3,4)5)20-30(32(29)46-6)41-47(7,44)45/h9-12,18-21,23,41H,8,13-17H2,1-7H3,(H,40,43)(H,36,37,39) | PDB
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| US Patent
| n/a | n/a | 530 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim International GmbH
US Patent
| Assay Description
In vitro kinase assay. |
US Patent US8569316 (2013)
BindingDB Entry DOI: 10.7270/Q29W0D44 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase B-raf [V600E]
(Homo sapiens (Human)) | BDBM104879
(US8569316, III-46)Show SMILES COc1c(NC(=O)c2ccc(C)c(Nc3ncnc4ccc(CC5CCN(CC5)C(C)C)nc34)c2)cc(cc1NS(C)(=O)=O)C(C)(C)C Show InChI InChI=1S/C36H47N7O4S/c1-22(2)43-15-13-24(14-16-43)17-27-11-12-28-32(39-27)34(38-21-37-28)40-29-18-25(10-9-23(29)3)35(44)41-30-19-26(36(4,5)6)20-31(33(30)47-7)42-48(8,45)46/h9-12,18-22,24,42H,13-17H2,1-8H3,(H,41,44)(H,37,38,40) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 553 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim International GmbH
US Patent
| Assay Description
In vitro kinase assay. |
US Patent US8569316 (2013)
BindingDB Entry DOI: 10.7270/Q29W0D44 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase B-raf [V600E]
(Homo sapiens (Human)) | BDBM104881
(US8569316, III-48)Show SMILES CCCN1CCC(Cc2ccc3ncnc(Nc4cc(ccc4C)C(=O)Nc4cc(cc(NS(C)(=O)=O)c4OC)C(C)(C)C)c3n2)CC1 Show InChI InChI=1S/C36H47N7O4S/c1-8-15-43-16-13-24(14-17-43)18-27-11-12-28-32(39-27)34(38-22-37-28)40-29-19-25(10-9-23(29)2)35(44)41-30-20-26(36(3,4)5)21-31(33(30)47-6)42-48(7,45)46/h9-12,19-22,24,42H,8,13-18H2,1-7H3,(H,41,44)(H,37,38,40) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 583 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim International GmbH
US Patent
| Assay Description
In vitro kinase assay. |
US Patent US8569316 (2013)
BindingDB Entry DOI: 10.7270/Q29W0D44 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase B-raf [V600E]
(Homo sapiens (Human)) | BDBM104858
(US8569316, III-25)Show SMILES COc1c(NC(=O)c2ccc(C)c(Nc3ncnc4ccc(nc34)N3CCN(CCN4CCOCC4)CC3)c2)cc(cc1NS(C)(=O)=O)C(C)(C)C Show InChI InChI=1S/C37H49N9O5S/c1-25-7-8-26(36(47)41-30-22-27(37(2,3)4)23-31(34(30)50-5)43-52(6,48)49)21-29(25)40-35-33-28(38-24-39-35)9-10-32(42-33)46-15-13-44(14-16-46)11-12-45-17-19-51-20-18-45/h7-10,21-24,43H,11-20H2,1-6H3,(H,41,47)(H,38,39,40) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 638 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim International GmbH
US Patent
| Assay Description
In vitro kinase assay. |
US Patent US8569316 (2013)
BindingDB Entry DOI: 10.7270/Q29W0D44 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase B-raf [V600E]
(Homo sapiens (Human)) | BDBM104833
(US8569316, I-4)Show SMILES Cc1ccc(cc1Nc1ncnc2cnc(cc12)N1CCOCC1)C(=O)N1CCOCC1 Show InChI InChI=1S/C23H26N6O3/c1-16-2-3-17(23(30)29-6-10-32-11-7-29)12-19(16)27-22-18-13-21(28-4-8-31-9-5-28)24-14-20(18)25-15-26-22/h2-3,12-15H,4-11H2,1H3,(H,25,26,27) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | >1.40E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim International GmbH
US Patent
| Assay Description
In vitro kinase assay. |
US Patent US8569316 (2013)
BindingDB Entry DOI: 10.7270/Q29W0D44 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase B-raf [V600E]
(Homo sapiens (Human)) | BDBM104859
(US8569316, III-26)Show SMILES COc1c(NC(=O)c2ccc(C)c(Nc3ncnc4ccc(nc34)N3CCC(C3)N3CCOCC3)c2)cc(cc1NS(C)(=O)=O)C(C)(C)C Show InChI InChI=1S/C35H44N8O5S/c1-22-7-8-23(34(44)39-28-18-24(35(2,3)4)19-29(32(28)47-5)41-49(6,45)46)17-27(22)38-33-31-26(36-21-37-33)9-10-30(40-31)43-12-11-25(20-43)42-13-15-48-16-14-42/h7-10,17-19,21,25,41H,11-16,20H2,1-6H3,(H,39,44)(H,36,37,38) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 1.46E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim International GmbH
US Patent
| Assay Description
In vitro kinase assay. |
US Patent US8569316 (2013)
BindingDB Entry DOI: 10.7270/Q29W0D44 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase B-raf [V600E]
(Homo sapiens (Human)) | BDBM104888
(US8569316, III-55)Show SMILES COCCN1CCN(CC1)c1ccc2ncnc(Sc3cc(ccc3C)C(=O)Nc3cc(cc(NS(C)(=O)=O)c3OC)C(C)(C)C)c2n1 Show InChI InChI=1S/C34H43N7O5S2/c1-22-8-9-23(32(42)37-26-19-24(34(2,3)4)20-27(31(26)46-6)39-48(7,43)44)18-28(22)47-33-30-25(35-21-36-33)10-11-29(38-30)41-14-12-40(13-15-41)16-17-45-5/h8-11,18-21,39H,12-17H2,1-7H3,(H,37,42) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 1.62E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim International GmbH
US Patent
| Assay Description
In vitro kinase assay. |
US Patent US8569316 (2013)
BindingDB Entry DOI: 10.7270/Q29W0D44 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase B-raf [V600E]
(Homo sapiens (Human)) | BDBM104837
(US8569316, III-4)Show SMILES Cc1ccc(cc1Nc1ncnc2ccc(nc12)N1CCOCC1)C(=O)n1nc(cc1N)C(C)(C)C Show InChI InChI=1S/C26H30N8O2/c1-16-5-6-17(25(35)34-21(27)14-20(32-34)26(2,3)4)13-19(16)30-24-23-18(28-15-29-24)7-8-22(31-23)33-9-11-36-12-10-33/h5-8,13-15H,9-12,27H2,1-4H3,(H,28,29,30) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 2.06E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim International GmbH
US Patent
| Assay Description
In vitro kinase assay. |
US Patent US8569316 (2013)
BindingDB Entry DOI: 10.7270/Q29W0D44 |
More data for this
Ligand-Target Pair | |
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