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Compile Data Set for Download or QSAR

Found 157 hits with Last Name = 'vanderpool' and Initial = 'd'   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM92906
PNG
(CHK1 compound 1)
Show SMILES O[C@H]1CN(C[C@H]1O)C(=O)c1[nH]c2cc(NC(=O)C3C[C@H]3c3ccccc3)cc3c2c1cn[nH]c3=O |r|
Show InChI InChI=1S/C25H21N5O5/c31-19-10-30(11-20(19)32)25(35)22-17-9-26-29-24(34)16-6-13(7-18(28-22)21(16)17)27-23(33)15-8-14(15)12-4-2-1-3-5-12/h1-7,9,14-15,19-20,31-32H,8,10-11H2,(H,27,33)/t14-,15?,19-,20+/m0/s1
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1.75 -49.5n/an/an/an/an/a7.422



Pfizer



Assay Description
The inhibitors reported in this study bind to CHK1 according to a general mechanism illustrated in Scheme 1 where E, S, and I stand for enzyme, subst...


Biochemistry 48: 9823-30 (2009)


Article DOI: 10.1021/bi900258v
BindingDB Entry DOI: 10.7270/Q25M649B
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM92906
PNG
(CHK1 compound 1)
Show SMILES O[C@H]1CN(C[C@H]1O)C(=O)c1[nH]c2cc(NC(=O)C3C[C@H]3c3ccccc3)cc3c2c1cn[nH]c3=O |r|
Show InChI InChI=1S/C25H21N5O5/c31-19-10-30(11-20(19)32)25(35)22-17-9-26-29-24(34)16-6-13(7-18(28-22)21(16)17)27-23(33)15-8-14(15)12-4-2-1-3-5-12/h1-7,9,14-15,19-20,31-32H,8,10-11H2,(H,27,33)/t14-,15?,19-,20+/m0/s1
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5.14 -46.5n/an/an/an/an/a8.020



Pfizer



Assay Description
Surface plasmon resonance (SPR) biosensor binding studies were conducted using a Biacore 3000 instrument (GE Healtchare).


Biochemistry 48: 9823-30 (2009)


Article DOI: 10.1021/bi900258v
BindingDB Entry DOI: 10.7270/Q25M649B
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM23346
PNG
(1-{4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3...)
Show SMILES COc1cc(OC)cc(c1)C(=O)C(=O)N1C2CCCC1C(=O)N1CCc3cc(OC)cc(OC)c3C21 |TLB:12:14:16.17.18:22.35.20|
Show InChI InChI=1S/C27H30N2O7/c1-33-17-11-16(12-18(13-17)34-2)25(30)27(32)29-20-6-5-7-21(29)26(31)28-9-8-15-10-19(35-3)14-22(36-4)23(15)24(20)28/h10-14,20-21,24H,5-9H2,1-4H3
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34 -41.2n/an/an/an/an/a8.015



Pfizer



Assay Description
PPIase(Rotamase) activity of FKBP12 was assayed using the peptide N-succinyl Ala-Leu-Pro-Phe p-nitroanilide as substrate. It is based on the observat...


J Med Chem 49: 1202-6 (2006)


Article DOI: 10.1021/jm049161u
BindingDB Entry DOI: 10.7270/Q2BR8QG9
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM23345
PNG
(1-(3,4-dichlorophenyl)-2-{4,6-dimethoxy-12-oxo-11,...)
Show SMILES COc1cc2CCN3C(C4CCCC(N4C(=O)C(=O)c4ccc(Cl)c(Cl)c4)C3=O)c2c(OC)c1 |TLB:15:14:10.11.12:7.8.27|
Show InChI InChI=1S/C25H24Cl2N2O5/c1-33-15-10-13-8-9-28-22(21(13)20(12-15)34-2)18-4-3-5-19(24(28)31)29(18)25(32)23(30)14-6-7-16(26)17(27)11-14/h6-7,10-12,18-19,22H,3-5,8-9H2,1-2H3
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34 -41.2n/an/an/an/an/a8.015



Pfizer



Assay Description
PPIase(Rotamase) activity of FKBP12 was assayed using the peptide N-succinyl Ala-Leu-Pro-Phe p-nitroanilide as substrate. It is based on the observat...


J Med Chem 49: 1202-6 (2006)


Article DOI: 10.1021/jm049161u
BindingDB Entry DOI: 10.7270/Q2BR8QG9
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM23347
PNG
(1-(3-chlorophenyl)-2-{4,6-dimethoxy-12-oxo-11,17-d...)
Show SMILES COc1cc2CCN3C(C4CCCC(N4C(=O)C(=O)c4cccc(Cl)c4)C3=O)c2c(OC)c1 |TLB:15:14:10.11.12:7.8.26|
Show InChI InChI=1S/C25H25ClN2O5/c1-32-17-12-14-9-10-27-22(21(14)20(13-17)33-2)18-7-4-8-19(24(27)30)28(18)25(31)23(29)15-5-3-6-16(26)11-15/h3,5-6,11-13,18-19,22H,4,7-10H2,1-2H3
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46 -40.5n/an/an/an/an/a8.015



Pfizer



Assay Description
PPIase(Rotamase) activity of FKBP12 was assayed using the peptide N-succinyl Ala-Leu-Pro-Phe p-nitroanilide as substrate. It is based on the observat...


J Med Chem 49: 1202-6 (2006)


Article DOI: 10.1021/jm049161u
BindingDB Entry DOI: 10.7270/Q2BR8QG9
More data for this
Ligand-Target Pair
Immunophilin FKBP12


(Bos taurus (bovine))
BDBM23397
PNG
(4-(3,5-dimethoxyphenyl)-13-[2-oxo-2-(3,4,5-trimeth...)
Show SMILES COc1cc(OC)cc(c1)N1C=C2C3CCCC(N3C(=O)C(=O)c3cc(OC)c(OC)c(OC)c3)C(=O)N2CC1=O |t:12,TLB:19:18:14.15.16:37.12.35|
Show InChI InChI=1S/C29H31N3O9/c1-37-18-11-17(12-19(13-18)38-2)30-14-22-20-7-6-8-21(28(35)31(22)15-25(30)33)32(20)29(36)26(34)16-9-23(39-3)27(41-5)24(10-16)40-4/h9-14,20-21H,6-8,15H2,1-5H3
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54n/an/an/an/an/an/an/an/a



Pfizer



Assay Description
PPIase(Rotamase) activity of FKBP12 was assayed using the peptide N-succinyl Ala-Leu-Pro-Phe p-nitroanilide as substrate. It is based on the observat...


J Med Chem 49: 1202-6 (2006)


Article DOI: 10.1021/jm049161u
BindingDB Entry DOI: 10.7270/Q2BR8QG9
More data for this
Ligand-Target Pair
Immunophilin FKBP12


(Bos taurus (bovine))
BDBM23372
PNG
(17-[(3-bromobenzene)sulfonyl]-4,6-dimethoxy-11,17-...)
Show SMILES COc1cc2CCN3C(C4CCCC(N4S(=O)(=O)c4cccc(Br)c4)C3=O)c2c(OC)c1 |TLB:15:14:10.11.12:7.8.25|
Show InChI InChI=1S/C23H25BrN2O5S/c1-30-16-11-14-9-10-25-22(21(14)20(13-16)31-2)18-7-4-8-19(23(25)27)26(18)32(28,29)17-6-3-5-15(24)12-17/h3,5-6,11-13,18-19,22H,4,7-10H2,1-2H3
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54n/an/an/an/an/an/an/an/a



Pfizer



Assay Description
PPIase(Rotamase) activity of FKBP12 was assayed using the peptide N-succinyl Ala-Leu-Pro-Phe p-nitroanilide as substrate. It is based on the observat...


J Med Chem 49: 1202-6 (2006)


Article DOI: 10.1021/jm049161u
BindingDB Entry DOI: 10.7270/Q2BR8QG9
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM23348
PNG
(1-{4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3...)
Show SMILES COc1cc2CCN3C(C4CCCC(N4C(=O)C(=O)c4ccc(OC)c(OC)c4)C3=O)c2c(OC)c1 |TLB:15:14:10.11.12:7.8.29|
Show InChI InChI=1S/C27H30N2O7/c1-33-17-12-15-10-11-28-24(23(15)22(14-17)36-4)18-6-5-7-19(26(28)31)29(18)27(32)25(30)16-8-9-20(34-2)21(13-16)35-3/h8-9,12-14,18-19,24H,5-7,10-11H2,1-4H3
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60 -39.8n/an/an/an/an/a8.015



Pfizer



Assay Description
PPIase(Rotamase) activity of FKBP12 was assayed using the peptide N-succinyl Ala-Leu-Pro-Phe p-nitroanilide as substrate. It is based on the observat...


J Med Chem 49: 1202-6 (2006)


Article DOI: 10.1021/jm049161u
BindingDB Entry DOI: 10.7270/Q2BR8QG9
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM23335
PNG
(1-{4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3...)
Show SMILES COc1cc2CCN3C(C4CCCC(N4C(=O)C(=O)c4cc(OC)c(OC)c(OC)c4)C3=O)c2c(OC)c1 |TLB:15:14:10.11.12:7.8.31|
Show InChI InChI=1S/C28H32N2O8/c1-34-17-11-15-9-10-29-24(23(15)20(14-17)35-2)18-7-6-8-19(27(29)32)30(18)28(33)25(31)16-12-21(36-3)26(38-5)22(13-16)37-4/h11-14,18-19,24H,6-10H2,1-5H3
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69 -39.5n/an/an/an/an/a8.015



Pfizer



Assay Description
PPIase(Rotamase) activity of FKBP12 was assayed using the peptide N-succinyl Ala-Leu-Pro-Phe p-nitroanilide as substrate. It is based on the observat...


J Med Chem 49: 1202-6 (2006)


Article DOI: 10.1021/jm049161u
BindingDB Entry DOI: 10.7270/Q2BR8QG9
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM23349
PNG
(1-(4-bromophenyl)-2-{4,6-dimethoxy-12-oxo-11,17-di...)
Show SMILES COc1cc2CCN3C(C4CCCC(N4C(=O)C(=O)c4ccc(Br)cc4)C3=O)c2c(OC)c1 |TLB:15:14:10.11.12:7.8.26|
Show InChI InChI=1S/C25H25BrN2O5/c1-32-17-12-15-10-11-27-22(21(15)20(13-17)33-2)18-4-3-5-19(24(27)30)28(18)25(31)23(29)14-6-8-16(26)9-7-14/h6-9,12-13,18-19,22H,3-5,10-11H2,1-2H3
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71 -39.4n/an/an/an/an/a8.015



Pfizer



Assay Description
PPIase(Rotamase) activity of FKBP12 was assayed using the peptide N-succinyl Ala-Leu-Pro-Phe p-nitroanilide as substrate. It is based on the observat...


J Med Chem 49: 1202-6 (2006)


Article DOI: 10.1021/jm049161u
BindingDB Entry DOI: 10.7270/Q2BR8QG9
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM23350
PNG
(1-(4-chlorophenyl)-2-{4,6-dimethoxy-12-oxo-11,17-d...)
Show SMILES COc1cc2CCN3C(C4CCCC(N4C(=O)C(=O)c4ccc(Cl)cc4)C3=O)c2c(OC)c1 |TLB:15:14:10.11.12:7.8.26|
Show InChI InChI=1S/C25H25ClN2O5/c1-32-17-12-15-10-11-27-22(21(15)20(13-17)33-2)18-4-3-5-19(24(27)30)28(18)25(31)23(29)14-6-8-16(26)9-7-14/h6-9,12-13,18-19,22H,3-5,10-11H2,1-2H3
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72 -39.4n/an/an/an/an/a8.015



Pfizer



Assay Description
PPIase(Rotamase) activity of FKBP12 was assayed using the peptide N-succinyl Ala-Leu-Pro-Phe p-nitroanilide as substrate. It is based on the observat...


J Med Chem 49: 1202-6 (2006)


Article DOI: 10.1021/jm049161u
BindingDB Entry DOI: 10.7270/Q2BR8QG9
More data for this
Ligand-Target Pair
Immunophilin FKBP12


(Bos taurus (bovine))
BDBM23373
PNG
(4-({4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11....)
Show SMILES COc1cc2CCN3C(C4CCCC(N4S(=O)(=O)c4ccc(cc4)C#N)C3=O)c2c(OC)c1 |TLB:15:14:10.11.12:7.8.26|
Show InChI InChI=1S/C24H25N3O5S/c1-31-17-12-16-10-11-26-23(22(16)21(13-17)32-2)19-4-3-5-20(24(26)28)27(19)33(29,30)18-8-6-15(14-25)7-9-18/h6-9,12-13,19-20,23H,3-5,10-11H2,1-2H3
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82n/an/an/an/an/an/an/an/a



Pfizer



Assay Description
PPIase(Rotamase) activity of FKBP12 was assayed using the peptide N-succinyl Ala-Leu-Pro-Phe p-nitroanilide as substrate. It is based on the observat...


J Med Chem 49: 1202-6 (2006)


Article DOI: 10.1021/jm049161u
BindingDB Entry DOI: 10.7270/Q2BR8QG9
More data for this
Ligand-Target Pair
Immunophilin FKBP12


(Bos taurus (bovine))
BDBM23374
PNG
(4,6-dimethoxy-17-[(4-methylbenzene)sulfonyl]-11,17...)
Show SMILES COc1cc2CCN3C(C4CCCC(N4S(=O)(=O)c4ccc(C)cc4)C3=O)c2c(OC)c1 |TLB:15:14:10.11.12:7.8.25|
Show InChI InChI=1S/C24H28N2O5S/c1-15-7-9-18(10-8-15)32(28,29)26-19-5-4-6-20(26)24(27)25-12-11-16-13-17(30-2)14-21(31-3)22(16)23(19)25/h7-10,13-14,19-20,23H,4-6,11-12H2,1-3H3
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84n/an/an/an/an/an/an/an/a



Pfizer



Assay Description
PPIase(Rotamase) activity of FKBP12 was assayed using the peptide N-succinyl Ala-Leu-Pro-Phe p-nitroanilide as substrate. It is based on the observat...


J Med Chem 49: 1202-6 (2006)


Article DOI: 10.1021/jm049161u
BindingDB Entry DOI: 10.7270/Q2BR8QG9
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM23336
PNG
(1-{5-methyl-12-oxo-11,17-diazatetracyclo[11.3.1.0^...)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)C(=O)N1C2CCCC1C(=O)N1CCc3ccc(C)cc3C21 |TLB:14:16:18.19.20:24.34.22|
Show InChI InChI=1S/C27H30N2O6/c1-15-8-9-16-10-11-28-23(18(16)12-15)19-6-5-7-20(26(28)31)29(19)27(32)24(30)17-13-21(33-2)25(35-4)22(14-17)34-3/h8-9,12-14,19-20,23H,5-7,10-11H2,1-4H3
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85 -39.0n/an/an/an/an/a8.015



Pfizer



Assay Description
PPIase(Rotamase) activity of FKBP12 was assayed using the peptide N-succinyl Ala-Leu-Pro-Phe p-nitroanilide as substrate. It is based on the observat...


J Med Chem 49: 1202-6 (2006)


Article DOI: 10.1021/jm049161u
BindingDB Entry DOI: 10.7270/Q2BR8QG9
More data for this
Ligand-Target Pair
Immunophilin FKBP12


(Bos taurus (bovine))
BDBM23375
PNG
(4,6-dimethoxy-17-[(4-phenylbenzene)sulfonyl]-11,17...)
Show SMILES COc1cc2CCN3C(C4CCCC(N4S(=O)(=O)c4ccc(cc4)-c4ccccc4)C3=O)c2c(OC)c1 |TLB:15:14:10.11.12:7.8.30|
Show InChI InChI=1S/C29H30N2O5S/c1-35-22-17-21-15-16-30-28(27(21)26(18-22)36-2)24-9-6-10-25(29(30)32)31(24)37(33,34)23-13-11-20(12-14-23)19-7-4-3-5-8-19/h3-5,7-8,11-14,17-18,24-25,28H,6,9-10,15-16H2,1-2H3
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88n/an/an/an/an/an/an/an/a



Pfizer



Assay Description
PPIase(Rotamase) activity of FKBP12 was assayed using the peptide N-succinyl Ala-Leu-Pro-Phe p-nitroanilide as substrate. It is based on the observat...


J Med Chem 49: 1202-6 (2006)


Article DOI: 10.1021/jm049161u
BindingDB Entry DOI: 10.7270/Q2BR8QG9
More data for this
Ligand-Target Pair
Immunophilin FKBP12


(Bos taurus (bovine))
BDBM23365
PNG
(17-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]...)
Show SMILES COc1cc2CCN3C(C4CCCC(N4C(=O)C(F)(F)c4cc(OC)c(OC)c(OC)c4)C3=O)c2c(OC)c1 |TLB:15:14:10.11.12:7.8.32|
Show InChI InChI=1S/C28H32F2N2O7/c1-35-17-11-15-9-10-31-24(23(15)20(14-17)36-2)18-7-6-8-19(26(31)33)32(18)27(34)28(29,30)16-12-21(37-3)25(39-5)22(13-16)38-4/h11-14,18-19,24H,6-10H2,1-5H3
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91n/an/an/an/an/an/an/an/a



Pfizer



Assay Description
PPIase(Rotamase) activity of FKBP12 was assayed using the peptide N-succinyl Ala-Leu-Pro-Phe p-nitroanilide as substrate. It is based on the observat...


J Med Chem 49: 1202-6 (2006)


Article DOI: 10.1021/jm049161u
BindingDB Entry DOI: 10.7270/Q2BR8QG9
More data for this
Ligand-Target Pair
Immunophilin FKBP12


(Bos taurus (bovine))
BDBM23376
PNG
(17-[(4-bromobenzene)sulfonyl]-4,6-dimethoxy-11,17-...)
Show SMILES COc1cc2CCN3C(C4CCCC(N4S(=O)(=O)c4ccc(Br)cc4)C3=O)c2c(OC)c1 |TLB:15:14:10.11.12:7.8.25|
Show InChI InChI=1S/C23H25BrN2O5S/c1-30-16-12-14-10-11-25-22(21(14)20(13-16)31-2)18-4-3-5-19(23(25)27)26(18)32(28,29)17-8-6-15(24)7-9-17/h6-9,12-13,18-19,22H,3-5,10-11H2,1-2H3
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92n/an/an/an/an/an/an/an/a



Pfizer



Assay Description
PPIase(Rotamase) activity of FKBP12 was assayed using the peptide N-succinyl Ala-Leu-Pro-Phe p-nitroanilide as substrate. It is based on the observat...


J Med Chem 49: 1202-6 (2006)


Article DOI: 10.1021/jm049161u
BindingDB Entry DOI: 10.7270/Q2BR8QG9
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM23351
PNG
(1-{4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3...)
Show SMILES COc1cc2CCN3C(C4CCCC(N4C(=O)C(=O)c4ccccc4)C3=O)c2c(OC)c1 |TLB:15:14:10.11.12:7.8.25|
Show InChI InChI=1S/C25H26N2O5/c1-31-17-13-16-11-12-26-22(21(16)20(14-17)32-2)18-9-6-10-19(24(26)29)27(18)25(30)23(28)15-7-4-3-5-8-15/h3-5,7-8,13-14,18-19,22H,6,9-12H2,1-2H3
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100 -38.6n/an/an/an/an/a8.015



Pfizer



Assay Description
PPIase(Rotamase) activity of FKBP12 was assayed using the peptide N-succinyl Ala-Leu-Pro-Phe p-nitroanilide as substrate. It is based on the observat...


J Med Chem 49: 1202-6 (2006)


Article DOI: 10.1021/jm049161u
BindingDB Entry DOI: 10.7270/Q2BR8QG9
More data for this
Ligand-Target Pair
Immunophilin FKBP12


(Bos taurus (bovine))
BDBM23377
PNG
(4,6-dimethoxy-17-[(3-methylbenzene)sulfonyl]-11,17...)
Show SMILES COc1cc2CCN3C(C4CCCC(N4S(=O)(=O)c4cccc(C)c4)C3=O)c2c(OC)c1 |TLB:15:14:10.11.12:7.8.25|
Show InChI InChI=1S/C24H28N2O5S/c1-15-6-4-7-18(12-15)32(28,29)26-19-8-5-9-20(26)24(27)25-11-10-16-13-17(30-2)14-21(31-3)22(16)23(19)25/h4,6-7,12-14,19-20,23H,5,8-11H2,1-3H3
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104n/an/an/an/an/an/an/an/a



Pfizer



Assay Description
PPIase(Rotamase) activity of FKBP12 was assayed using the peptide N-succinyl Ala-Leu-Pro-Phe p-nitroanilide as substrate. It is based on the observat...


J Med Chem 49: 1202-6 (2006)


Article DOI: 10.1021/jm049161u
BindingDB Entry DOI: 10.7270/Q2BR8QG9
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM23337
PNG
(1-{7-methoxy-12-oxo-11,17-diazatetracyclo[11.3.1.0...)
Show SMILES COc1cccc2C3C4CCCC(N4C(=O)C(=O)c4cc(OC)c(OC)c(OC)c4)C(=O)N3CCc12 |TLB:14:13:9.10.11:32.7.30|
Show InChI InChI=1S/C27H30N2O7/c1-33-20-10-5-7-17-16(20)11-12-28-23(17)18-8-6-9-19(26(28)31)29(18)27(32)24(30)15-13-21(34-2)25(36-4)22(14-15)35-3/h5,7,10,13-14,18-19,23H,6,8-9,11-12H2,1-4H3
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105 -38.5n/an/an/an/an/a8.015



Pfizer



Assay Description
PPIase(Rotamase) activity of FKBP12 was assayed using the peptide N-succinyl Ala-Leu-Pro-Phe p-nitroanilide as substrate. It is based on the observat...


J Med Chem 49: 1202-6 (2006)


Article DOI: 10.1021/jm049161u
BindingDB Entry DOI: 10.7270/Q2BR8QG9
More data for this
Ligand-Target Pair
Immunophilin FKBP12


(Bos taurus (bovine))
BDBM23367
PNG
(1-{4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3...)
Show SMILES COc1cc2CCN3C(C4CCCC(N4C(=O)C(=O)c4cccs4)C3=O)c2c(OC)c1 |TLB:15:14:10.11.12:7.8.24|
Show InChI InChI=1S/C23H24N2O5S/c1-29-14-11-13-8-9-24-20(19(13)17(12-14)30-2)15-5-3-6-16(22(24)27)25(15)23(28)21(26)18-7-4-10-31-18/h4,7,10-12,15-16,20H,3,5-6,8-9H2,1-2H3
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107n/an/an/an/an/an/an/an/a



Pfizer



Assay Description
PPIase(Rotamase) activity of FKBP12 was assayed using the peptide N-succinyl Ala-Leu-Pro-Phe p-nitroanilide as substrate. It is based on the observat...


J Med Chem 49: 1202-6 (2006)


Article DOI: 10.1021/jm049161u
BindingDB Entry DOI: 10.7270/Q2BR8QG9
More data for this
Ligand-Target Pair
Immunophilin FKBP12


(Bos taurus (bovine))
BDBM23368
PNG
(1-{4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3...)
Show SMILES COc1cc2CCN3C(C4CCCC(N4C(=O)C(=O)c4cccnc4)C3=O)c2c(OC)c1 |TLB:15:14:10.11.12:7.8.25|
Show InChI InChI=1S/C24H25N3O5/c1-31-16-11-14-8-10-26-21(20(14)19(12-16)32-2)17-6-3-7-18(23(26)29)27(17)24(30)22(28)15-5-4-9-25-13-15/h4-5,9,11-13,17-18,21H,3,6-8,10H2,1-2H3
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110n/an/an/an/an/an/an/an/a



Pfizer



Assay Description
PPIase(Rotamase) activity of FKBP12 was assayed using the peptide N-succinyl Ala-Leu-Pro-Phe p-nitroanilide as substrate. It is based on the observat...


J Med Chem 49: 1202-6 (2006)


Article DOI: 10.1021/jm049161u
BindingDB Entry DOI: 10.7270/Q2BR8QG9
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM23352
PNG
(1-{4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3...)
Show SMILES COc1cc2CCN3C(C4CCCC(N4C(=O)C(=O)c4ccc(F)cc4)C3=O)c2c(OC)c1 |TLB:15:14:10.11.12:7.8.26|
Show InChI InChI=1S/C25H25FN2O5/c1-32-17-12-15-10-11-27-22(21(15)20(13-17)33-2)18-4-3-5-19(24(27)30)28(18)25(31)23(29)14-6-8-16(26)9-7-14/h6-9,12-13,18-19,22H,3-5,10-11H2,1-2H3
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110 -38.4n/an/an/an/an/a8.015



Pfizer



Assay Description
PPIase(Rotamase) activity of FKBP12 was assayed using the peptide N-succinyl Ala-Leu-Pro-Phe p-nitroanilide as substrate. It is based on the observat...


J Med Chem 49: 1202-6 (2006)


Article DOI: 10.1021/jm049161u
BindingDB Entry DOI: 10.7270/Q2BR8QG9
More data for this
Ligand-Target Pair
Immunophilin FKBP12


(Bos taurus (bovine))
BDBM23369
PNG
(1-{4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3...)
Show SMILES COc1cc2CCN3C(C4CCCC(N4C(=O)C(=O)c4ccncc4)C3=O)c2c(OC)c1 |TLB:15:14:10.11.12:7.8.25|
Show InChI InChI=1S/C24H25N3O5/c1-31-16-12-15-8-11-26-21(20(15)19(13-16)32-2)17-4-3-5-18(23(26)29)27(17)24(30)22(28)14-6-9-25-10-7-14/h6-7,9-10,12-13,17-18,21H,3-5,8,11H2,1-2H3
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114n/an/an/an/an/an/an/an/a



Pfizer



Assay Description
PPIase(Rotamase) activity of FKBP12 was assayed using the peptide N-succinyl Ala-Leu-Pro-Phe p-nitroanilide as substrate. It is based on the observat...


J Med Chem 49: 1202-6 (2006)


Article DOI: 10.1021/jm049161u
BindingDB Entry DOI: 10.7270/Q2BR8QG9
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM23353
PNG
(1-{4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3...)
Show SMILES CCc1ccc(cc1)C(=O)C(=O)N1C2CCCC1C(=O)N1CCc3cc(OC)cc(OC)c3C21 |TLB:10:12:14.15.16:20.33.18|
Show InChI InChI=1S/C27H30N2O5/c1-4-16-8-10-17(11-9-16)25(30)27(32)29-20-6-5-7-21(29)26(31)28-13-12-18-14-19(33-2)15-22(34-3)23(18)24(20)28/h8-11,14-15,20-21,24H,4-7,12-13H2,1-3H3
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123 -38.1n/an/an/an/an/a8.015



Pfizer



Assay Description
PPIase(Rotamase) activity of FKBP12 was assayed using the peptide N-succinyl Ala-Leu-Pro-Phe p-nitroanilide as substrate. It is based on the observat...


J Med Chem 49: 1202-6 (2006)


Article DOI: 10.1021/jm049161u
BindingDB Entry DOI: 10.7270/Q2BR8QG9
More data for this
Ligand-Target Pair
Immunophilin FKBP12


(Bos taurus (bovine))
BDBM23387
PNG
(17-{[(2R,6S)-2,6-dimethylmorpholine-4-]sulfonyl}-6...)
Show SMILES COc1ccc2C3C4CCCC(N4S(=O)(=O)N4C[C@H](C)O[C@H](C)C4)C(=O)N3CCc2c1 |r,TLB:13:12:8.9.10:26.6.24|
Show InChI InChI=1S/C22H31N3O5S/c1-14-12-23(13-15(2)30-14)31(27,28)25-19-5-4-6-20(25)22(26)24-10-9-16-11-17(29-3)7-8-18(16)21(19)24/h7-8,11,14-15,19-21H,4-6,9-10,12-13H2,1-3H3/t14-,15+,19?,20?,21?
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123n/an/an/an/an/an/an/an/a



Pfizer



Assay Description
PPIase(Rotamase) activity of FKBP12 was assayed using the peptide N-succinyl Ala-Leu-Pro-Phe p-nitroanilide as substrate. It is based on the observat...


J Med Chem 49: 1202-6 (2006)


Article DOI: 10.1021/jm049161u
BindingDB Entry DOI: 10.7270/Q2BR8QG9
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM23338
PNG
(1-{5-chloro-12-oxo-11,17-diazatetracyclo[11.3.1.0^...)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)C(=O)N1C2CCCC1C(=O)N1CCc3ccc(Cl)cc3C21 |TLB:14:16:18.19.20:24.34.22|
Show InChI InChI=1S/C26H27ClN2O6/c1-33-20-11-15(12-21(34-2)24(20)35-3)23(30)26(32)29-18-5-4-6-19(29)25(31)28-10-9-14-7-8-16(27)13-17(14)22(18)28/h7-8,11-13,18-19,22H,4-6,9-10H2,1-3H3
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126 -38.1n/an/an/an/an/a8.015



Pfizer



Assay Description
PPIase(Rotamase) activity of FKBP12 was assayed using the peptide N-succinyl Ala-Leu-Pro-Phe p-nitroanilide as substrate. It is based on the observat...


J Med Chem 49: 1202-6 (2006)


Article DOI: 10.1021/jm049161u
BindingDB Entry DOI: 10.7270/Q2BR8QG9
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM23354
PNG
(1-{4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3...)
Show SMILES COc1ccc(cc1)C(=O)C(=O)N1C2CCCC1C(=O)N1CCc3cc(OC)cc(OC)c3C21 |TLB:10:12:14.15.16:20.33.18|
Show InChI InChI=1S/C26H28N2O6/c1-32-17-9-7-15(8-10-17)24(29)26(31)28-19-5-4-6-20(28)25(30)27-12-11-16-13-18(33-2)14-21(34-3)22(16)23(19)27/h7-10,13-14,19-20,23H,4-6,11-12H2,1-3H3
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131 -38.0n/an/an/an/an/a8.015



Pfizer



Assay Description
PPIase(Rotamase) activity of FKBP12 was assayed using the peptide N-succinyl Ala-Leu-Pro-Phe p-nitroanilide as substrate. It is based on the observat...


J Med Chem 49: 1202-6 (2006)


Article DOI: 10.1021/jm049161u
BindingDB Entry DOI: 10.7270/Q2BR8QG9
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM23339
PNG
(1-{6-methoxy-12-oxo-11,17-diazatetracyclo[11.3.1.0...)
Show SMILES COc1ccc2C3C4CCCC(N4C(=O)C(=O)c4cc(OC)c(OC)c(OC)c4)C(=O)N3CCc2c1 |TLB:13:12:8.9.10:31.6.29|
Show InChI InChI=1S/C27H30N2O7/c1-33-17-8-9-18-15(12-17)10-11-28-23(18)19-6-5-7-20(26(28)31)29(19)27(32)24(30)16-13-21(34-2)25(36-4)22(14-16)35-3/h8-9,12-14,19-20,23H,5-7,10-11H2,1-4H3
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143 -37.8n/an/an/an/an/a8.015



Pfizer



Assay Description
PPIase(Rotamase) activity of FKBP12 was assayed using the peptide N-succinyl Ala-Leu-Pro-Phe p-nitroanilide as substrate. It is based on the observat...


J Med Chem 49: 1202-6 (2006)


Article DOI: 10.1021/jm049161u
BindingDB Entry DOI: 10.7270/Q2BR8QG9
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM92908
PNG
(CHK1 compound 3)
Show SMILES CC(C)(C)c1ccc(cc1[N+](O)=O)C(=O)NC(=O)Nc1cccc2ccccc12
Show InChI InChI=1S/C22H21N3O4/c1-22(2,3)17-12-11-15(13-19(17)25(28)29)20(26)24-21(27)23-18-10-6-8-14-7-4-5-9-16(14)18/h4-13H,1-3H3,(H2-,23,24,26,27,28,29)/p+1
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146 -38.6n/an/an/an/an/a7.422



Pfizer



Assay Description
The inhibitors reported in this study bind to CHK1 according to a general mechanism illustrated in Scheme 1 where E, S, and I stand for enzyme, subst...


Biochemistry 48: 9823-30 (2009)


Article DOI: 10.1021/bi900258v
BindingDB Entry DOI: 10.7270/Q25M649B
More data for this
Ligand-Target Pair
Immunophilin FKBP12


(Bos taurus (bovine))
BDBM23388
PNG
(N-(3,4-difluorophenyl)-6-methoxy-12-oxo-11,17-diaz...)
Show SMILES COc1ccc2C3C4CCCC(N4S(=O)(=O)Nc4ccc(F)c(F)c4)C(=O)N3CCc2c1 |TLB:13:12:8.9.10:27.6.25|
Show InChI InChI=1S/C22H23F2N3O4S/c1-31-15-6-7-16-13(11-15)9-10-26-21(16)19-3-2-4-20(22(26)28)27(19)32(29,30)25-14-5-8-17(23)18(24)12-14/h5-8,11-12,19-21,25H,2-4,9-10H2,1H3
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150n/an/an/an/an/an/an/an/a



Pfizer



Assay Description
PPIase(Rotamase) activity of FKBP12 was assayed using the peptide N-succinyl Ala-Leu-Pro-Phe p-nitroanilide as substrate. It is based on the observat...


J Med Chem 49: 1202-6 (2006)


Article DOI: 10.1021/jm049161u
BindingDB Entry DOI: 10.7270/Q2BR8QG9
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM23340
PNG
(1-{7-chloro-12-oxo-11,17-diazatetracyclo[11.3.1.0^...)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)C(=O)N1C2CCCC1C(=O)N1CCc3c(Cl)cccc3C21 |TLB:14:16:18.19.20:24.34.22|
Show InChI InChI=1S/C26H27ClN2O6/c1-33-20-12-14(13-21(34-2)24(20)35-3)23(30)26(32)29-18-8-5-9-19(29)25(31)28-11-10-15-16(22(18)28)6-4-7-17(15)27/h4,6-7,12-13,18-19,22H,5,8-11H2,1-3H3
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152 -37.6n/an/an/an/an/a8.015



Pfizer



Assay Description
PPIase(Rotamase) activity of FKBP12 was assayed using the peptide N-succinyl Ala-Leu-Pro-Phe p-nitroanilide as substrate. It is based on the observat...


J Med Chem 49: 1202-6 (2006)


Article DOI: 10.1021/jm049161u
BindingDB Entry DOI: 10.7270/Q2BR8QG9
More data for this
Ligand-Target Pair
Immunophilin FKBP12


(Bos taurus (bovine))
BDBM23378
PNG
(17-{[4-(3,4-dichlorophenyl)benzene]sulfonyl}-4,6-d...)
Show SMILES COc1cc2CCN3C(C4CCCC(N4S(=O)(=O)c4ccc(cc4)-c4ccc(Cl)c(Cl)c4)C3=O)c2c(OC)c1 |TLB:15:14:10.11.12:7.8.32|
Show InChI InChI=1S/C29H28Cl2N2O5S/c1-37-20-14-19-12-13-32-28(27(19)26(16-20)38-2)24-4-3-5-25(29(32)34)33(24)39(35,36)21-9-6-17(7-10-21)18-8-11-22(30)23(31)15-18/h6-11,14-16,24-25,28H,3-5,12-13H2,1-2H3
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156n/an/an/an/an/an/an/an/a



Pfizer



Assay Description
PPIase(Rotamase) activity of FKBP12 was assayed using the peptide N-succinyl Ala-Leu-Pro-Phe p-nitroanilide as substrate. It is based on the observat...


J Med Chem 49: 1202-6 (2006)


Article DOI: 10.1021/jm049161u
BindingDB Entry DOI: 10.7270/Q2BR8QG9
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM23341
PNG
(1-{6-chloro-12-oxo-11,17-diazatetracyclo[11.3.1.0^...)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)C(=O)N1C2CCCC1C(=O)N1CCc3cc(Cl)ccc3C21 |TLB:14:16:18.19.20:24.34.22|
Show InChI InChI=1S/C26H27ClN2O6/c1-33-20-12-15(13-21(34-2)24(20)35-3)23(30)26(32)29-18-5-4-6-19(29)25(31)28-10-9-14-11-16(27)7-8-17(14)22(18)28/h7-8,11-13,18-19,22H,4-6,9-10H2,1-3H3
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171 -37.3n/an/an/an/an/a8.015



Pfizer



Assay Description
PPIase(Rotamase) activity of FKBP12 was assayed using the peptide N-succinyl Ala-Leu-Pro-Phe p-nitroanilide as substrate. It is based on the observat...


J Med Chem 49: 1202-6 (2006)


Article DOI: 10.1021/jm049161u
BindingDB Entry DOI: 10.7270/Q2BR8QG9
More data for this
Ligand-Target Pair
Immunophilin FKBP12


(Bos taurus (bovine))
BDBM23389
PNG
(N-(6-fluoropyridin-3-yl)-6-methoxy-12-oxo-11,17-di...)
Show SMILES COc1ccc2C3C4CCCC(N4S(=O)(=O)Nc4ccc(F)nc4)C(=O)N3CCc2c1 |TLB:13:12:8.9.10:26.6.24|
Show InChI InChI=1S/C21H23FN4O4S/c1-30-15-6-7-16-13(11-15)9-10-25-20(16)17-3-2-4-18(21(25)27)26(17)31(28,29)24-14-5-8-19(22)23-12-14/h5-8,11-12,17-18,20,24H,2-4,9-10H2,1H3
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183n/an/an/an/an/an/an/an/a



Pfizer



Assay Description
PPIase(Rotamase) activity of FKBP12 was assayed using the peptide N-succinyl Ala-Leu-Pro-Phe p-nitroanilide as substrate. It is based on the observat...


J Med Chem 49: 1202-6 (2006)


Article DOI: 10.1021/jm049161u
BindingDB Entry DOI: 10.7270/Q2BR8QG9
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM23342
PNG
(1-{4-fluoro-12-oxo-11,17-diazatetracyclo[11.3.1.0^...)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)C(=O)N1C2CCCC1C(=O)N1CCc3cccc(F)c3C21 |TLB:14:16:18.19.20:24.34.22|
Show InChI InChI=1S/C26H27FN2O6/c1-33-19-12-15(13-20(34-2)24(19)35-3)23(30)26(32)29-17-8-5-9-18(29)25(31)28-11-10-14-6-4-7-16(27)21(14)22(17)28/h4,6-7,12-13,17-18,22H,5,8-11H2,1-3H3
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201 -36.9n/an/an/an/an/a8.015



Pfizer



Assay Description
PPIase(Rotamase) activity of FKBP12 was assayed using the peptide N-succinyl Ala-Leu-Pro-Phe p-nitroanilide as substrate. It is based on the observat...


J Med Chem 49: 1202-6 (2006)


Article DOI: 10.1021/jm049161u
BindingDB Entry DOI: 10.7270/Q2BR8QG9
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM23363
PNG
(17-[2-(4-chlorophenyl)-2-hydroxyacetyl]-4,6-dimeth...)
Show SMILES COc1cc2CCN3C(C4CCCC(N4C(=O)C(O)c4ccc(Cl)cc4)C3=O)c2c(OC)c1 |TLB:15:14:10.11.12:7.8.26|
Show InChI InChI=1S/C25H27ClN2O5/c1-32-17-12-15-10-11-27-22(21(15)20(13-17)33-2)18-4-3-5-19(24(27)30)28(18)25(31)23(29)14-6-8-16(26)9-7-14/h6-9,12-13,18-19,22-23,29H,3-5,10-11H2,1-2H3
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208 -36.9n/an/an/an/an/a8.015



Pfizer



Assay Description
PPIase(Rotamase) activity of FKBP12 was assayed using the peptide N-succinyl Ala-Leu-Pro-Phe p-nitroanilide as substrate. It is based on the observat...


J Med Chem 49: 1202-6 (2006)


Article DOI: 10.1021/jm049161u
BindingDB Entry DOI: 10.7270/Q2BR8QG9
More data for this
Ligand-Target Pair
Immunophilin FKBP12


(Bos taurus (bovine))
BDBM23390
PNG
(6-methoxy-N-(6-methoxypyridin-3-yl)-12-oxo-11,17-d...)
Show SMILES COc1ccc2C3C4CCCC(N4S(=O)(=O)Nc4ccc(OC)nc4)C(=O)N3CCc2c1 |TLB:13:12:8.9.10:27.6.25|
Show InChI InChI=1S/C22H26N4O5S/c1-30-16-7-8-17-14(12-16)10-11-25-21(17)18-4-3-5-19(22(25)27)26(18)32(28,29)24-15-6-9-20(31-2)23-13-15/h6-9,12-13,18-19,21,24H,3-5,10-11H2,1-2H3
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210n/an/an/an/an/an/an/an/a



Pfizer



Assay Description
PPIase(Rotamase) activity of FKBP12 was assayed using the peptide N-succinyl Ala-Leu-Pro-Phe p-nitroanilide as substrate. It is based on the observat...


J Med Chem 49: 1202-6 (2006)


Article DOI: 10.1021/jm049161u
BindingDB Entry DOI: 10.7270/Q2BR8QG9
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM23343
PNG
(1-{12-oxo-11,17-diazatetracyclo[11.3.1.0^{2,11}.0^...)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)C(=O)N1C2CCCC1C(=O)N1CCc3ccccc3C21 |TLB:14:16:18.19.20:24.33.22|
Show InChI InChI=1S/C26H28N2O6/c1-32-20-13-16(14-21(33-2)24(20)34-3)23(29)26(31)28-18-9-6-10-19(28)25(30)27-12-11-15-7-4-5-8-17(15)22(18)27/h4-5,7-8,13-14,18-19,22H,6,9-12H2,1-3H3
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217 -36.8n/an/an/an/an/a8.015



Pfizer



Assay Description
PPIase(Rotamase) activity of FKBP12 was assayed using the peptide N-succinyl Ala-Leu-Pro-Phe p-nitroanilide as substrate. It is based on the observat...


J Med Chem 49: 1202-6 (2006)


Article DOI: 10.1021/jm049161u
BindingDB Entry DOI: 10.7270/Q2BR8QG9
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM23344
PNG
(1-{5-fluoro-12-oxo-11,17-diazatetracyclo[11.3.1.0^...)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)C(=O)N1C2CCCC1C(=O)N1CCc3ccc(F)cc3C21 |TLB:14:16:18.19.20:24.34.22|
Show InChI InChI=1S/C26H27FN2O6/c1-33-20-11-15(12-21(34-2)24(20)35-3)23(30)26(32)29-18-5-4-6-19(29)25(31)28-10-9-14-7-8-16(27)13-17(14)22(18)28/h7-8,11-13,18-19,22H,4-6,9-10H2,1-3H3
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225 -36.7n/an/an/an/an/a8.015



Pfizer



Assay Description
PPIase(Rotamase) activity of FKBP12 was assayed using the peptide N-succinyl Ala-Leu-Pro-Phe p-nitroanilide as substrate. It is based on the observat...


J Med Chem 49: 1202-6 (2006)


Article DOI: 10.1021/jm049161u
BindingDB Entry DOI: 10.7270/Q2BR8QG9
More data for this
Ligand-Target Pair
Immunophilin FKBP12


(Bos taurus (bovine))
BDBM23391
PNG
(6-methoxy-12-oxo-N-(3,4,5-trifluorophenyl)-11,17-d...)
Show SMILES COc1ccc2C3C4CCCC(N4S(=O)(=O)Nc4cc(F)c(F)c(F)c4)C(=O)N3CCc2c1 |TLB:13:12:8.9.10:28.6.26|
Show InChI InChI=1S/C22H22F3N3O4S/c1-32-14-5-6-15-12(9-14)7-8-27-21(15)18-3-2-4-19(22(27)29)28(18)33(30,31)26-13-10-16(23)20(25)17(24)11-13/h5-6,9-11,18-19,21,26H,2-4,7-8H2,1H3
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236n/an/an/an/an/an/an/an/a



Pfizer



Assay Description
PPIase(Rotamase) activity of FKBP12 was assayed using the peptide N-succinyl Ala-Leu-Pro-Phe p-nitroanilide as substrate. It is based on the observat...


J Med Chem 49: 1202-6 (2006)


Article DOI: 10.1021/jm049161u
BindingDB Entry DOI: 10.7270/Q2BR8QG9
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM23356
PNG
(1-{4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3...)
Show SMILES COc1cc2CCN3C(C4CCCC(N4C(=O)C(=O)c4ccccc4O)C3=O)c2c(OC)c1 |TLB:15:14:10.11.12:7.8.26|
Show InChI InChI=1S/C25H26N2O6/c1-32-15-12-14-10-11-26-22(21(14)20(13-15)33-2)17-7-5-8-18(24(26)30)27(17)25(31)23(29)16-6-3-4-9-19(16)28/h3-4,6,9,12-13,17-18,22,28H,5,7-8,10-11H2,1-2H3
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238 -36.5n/an/an/an/an/a8.015



Pfizer



Assay Description
PPIase(Rotamase) activity of FKBP12 was assayed using the peptide N-succinyl Ala-Leu-Pro-Phe p-nitroanilide as substrate. It is based on the observat...


J Med Chem 49: 1202-6 (2006)


Article DOI: 10.1021/jm049161u
BindingDB Entry DOI: 10.7270/Q2BR8QG9
More data for this
Ligand-Target Pair
Immunophilin FKBP12


(Bos taurus (bovine))
BDBM23379
PNG
(17-(benzenesulfonyl)-4,6-dimethoxy-11,17-diazatetr...)
Show SMILES COc1cc2CCN3C(C4CCCC(N4S(=O)(=O)c4ccccc4)C3=O)c2c(OC)c1 |TLB:15:14:10.11.12:7.8.24|
Show InChI InChI=1S/C23H26N2O5S/c1-29-16-13-15-11-12-24-22(21(15)20(14-16)30-2)18-9-6-10-19(23(24)26)25(18)31(27,28)17-7-4-3-5-8-17/h3-5,7-8,13-14,18-19,22H,6,9-12H2,1-2H3
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244n/an/an/an/an/an/an/an/a



Pfizer



Assay Description
PPIase(Rotamase) activity of FKBP12 was assayed using the peptide N-succinyl Ala-Leu-Pro-Phe p-nitroanilide as substrate. It is based on the observat...


J Med Chem 49: 1202-6 (2006)


Article DOI: 10.1021/jm049161u
BindingDB Entry DOI: 10.7270/Q2BR8QG9
More data for this
Ligand-Target Pair
Immunophilin FKBP12


(Bos taurus (bovine))
BDBM23380
PNG
(17-[(4-ethylbenzene)sulfonyl]-4,6-dimethoxy-11,17-...)
Show SMILES CCc1ccc(cc1)S(=O)(=O)N1C2CCCC1C(=O)N1CCc3cc(OC)cc(OC)c3C21 |TLB:8:11:13.14.15:19.32.17|
Show InChI InChI=1S/C25H30N2O5S/c1-4-16-8-10-19(11-9-16)33(29,30)27-20-6-5-7-21(27)25(28)26-13-12-17-14-18(31-2)15-22(32-3)23(17)24(20)26/h8-11,14-15,20-21,24H,4-7,12-13H2,1-3H3
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266n/an/an/an/an/an/an/an/a



Pfizer



Assay Description
PPIase(Rotamase) activity of FKBP12 was assayed using the peptide N-succinyl Ala-Leu-Pro-Phe p-nitroanilide as substrate. It is based on the observat...


J Med Chem 49: 1202-6 (2006)


Article DOI: 10.1021/jm049161u
BindingDB Entry DOI: 10.7270/Q2BR8QG9
More data for this
Ligand-Target Pair
Immunophilin FKBP12


(Bos taurus (bovine))
BDBM23370
PNG
(1-{4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3...)
Show SMILES COc1cc2CCN3C(C4CCCC(N4C(=O)C(=O)c4ccco4)C3=O)c2c(OC)c1 |TLB:15:14:10.11.12:7.8.24|
Show InChI InChI=1S/C23H24N2O6/c1-29-14-11-13-8-9-24-20(19(13)18(12-14)30-2)15-5-3-6-16(22(24)27)25(15)23(28)21(26)17-7-4-10-31-17/h4,7,10-12,15-16,20H,3,5-6,8-9H2,1-2H3
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279n/an/an/an/an/an/an/an/a



Pfizer



Assay Description
PPIase(Rotamase) activity of FKBP12 was assayed using the peptide N-succinyl Ala-Leu-Pro-Phe p-nitroanilide as substrate. It is based on the observat...


J Med Chem 49: 1202-6 (2006)


Article DOI: 10.1021/jm049161u
BindingDB Entry DOI: 10.7270/Q2BR8QG9
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM23357
PNG
(1-(2,3-dichlorophenyl)-2-{4,6-dimethoxy-12-oxo-11,...)
Show SMILES COc1cc2CCN3C(C4CCCC(N4C(=O)C(=O)c4cccc(Cl)c4Cl)C3=O)c2c(OC)c1 |TLB:15:14:10.11.12:7.8.27|
Show InChI InChI=1S/C25H24Cl2N2O5/c1-33-14-11-13-9-10-28-22(20(13)19(12-14)34-2)17-7-4-8-18(24(28)31)29(17)25(32)23(30)15-5-3-6-16(26)21(15)27/h3,5-6,11-12,17-18,22H,4,7-10H2,1-2H3
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282 -36.1n/an/an/an/an/a8.015



Pfizer



Assay Description
PPIase(Rotamase) activity of FKBP12 was assayed using the peptide N-succinyl Ala-Leu-Pro-Phe p-nitroanilide as substrate. It is based on the observat...


J Med Chem 49: 1202-6 (2006)


Article DOI: 10.1021/jm049161u
BindingDB Entry DOI: 10.7270/Q2BR8QG9
More data for this
Ligand-Target Pair
Immunophilin FKBP12


(Bos taurus (bovine))
BDBM23381
PNG
(4,6-dimethoxy-17-({4-[(3,4,5-trimethoxyphenyl)amin...)
Show SMILES COc1cc2CCN3C(C4CCCC(N4S(=O)(=O)c4ccc(Nc5cc(OC)c(OC)c(OC)c5)cc4)C3=O)c2c(OC)c1 |TLB:15:14:10.11.12:7.8.37|
Show InChI InChI=1S/C32H37N3O8S/c1-39-22-15-19-13-14-34-30(29(19)26(18-22)40-2)24-7-6-8-25(32(34)36)35(24)44(37,38)23-11-9-20(10-12-23)33-21-16-27(41-3)31(43-5)28(17-21)42-4/h9-12,15-18,24-25,30,33H,6-8,13-14H2,1-5H3
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288n/an/an/an/an/an/an/an/a



Pfizer



Assay Description
PPIase(Rotamase) activity of FKBP12 was assayed using the peptide N-succinyl Ala-Leu-Pro-Phe p-nitroanilide as substrate. It is based on the observat...


J Med Chem 49: 1202-6 (2006)


Article DOI: 10.1021/jm049161u
BindingDB Entry DOI: 10.7270/Q2BR8QG9
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM92908
PNG
(CHK1 compound 3)
Show SMILES CC(C)(C)c1ccc(cc1[N+](O)=O)C(=O)NC(=O)Nc1cccc2ccccc12
Show InChI InChI=1S/C22H21N3O4/c1-22(2,3)17-12-11-15(13-19(17)25(28)29)20(26)24-21(27)23-18-10-6-8-14-7-4-5-9-16(14)18/h4-13H,1-3H3,(H2-,23,24,26,27,28,29)/p+1
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290 -36.7n/an/an/an/an/a8.020



Pfizer



Assay Description
Surface plasmon resonance (SPR) biosensor binding studies were conducted using a Biacore 3000 instrument (GE Healtchare).


Biochemistry 48: 9823-30 (2009)


Article DOI: 10.1021/bi900258v
BindingDB Entry DOI: 10.7270/Q25M649B
More data for this
Ligand-Target Pair
Immunophilin FKBP12


(Bos taurus (bovine))
BDBM23382
PNG
(4,6-dimethoxy-N-(2-methylphenyl)-12-oxo-11,17-diaz...)
Show SMILES COc1cc2CCN3C(C4CCCC(N4C(=O)Nc4ccccc4C)C3=O)c2c(OC)c1 |TLB:15:14:10.11.12:7.8.25|
Show InChI InChI=1S/C25H29N3O4/c1-15-7-4-5-8-18(15)26-25(30)28-19-9-6-10-20(28)24(29)27-12-11-16-13-17(31-2)14-21(32-3)22(16)23(19)27/h4-5,7-8,13-14,19-20,23H,6,9-12H2,1-3H3,(H,26,30)
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330n/an/an/an/an/an/an/an/a



Pfizer



Assay Description
PPIase(Rotamase) activity of FKBP12 was assayed using the peptide N-succinyl Ala-Leu-Pro-Phe p-nitroanilide as substrate. It is based on the observat...


J Med Chem 49: 1202-6 (2006)


Article DOI: 10.1021/jm049161u
BindingDB Entry DOI: 10.7270/Q2BR8QG9
More data for this
Ligand-Target Pair
Immunophilin FKBP12


(Bos taurus (bovine))
BDBM23383
PNG
(4,6-dimethoxy-N-(2-methoxyphenyl)-12-oxo-11,17-dia...)
Show SMILES COc1cc2CCN3C(C4CCCC(N4C(=O)Nc4ccccc4OC)C3=O)c2c(OC)c1 |TLB:15:14:10.11.12:7.8.26|
Show InChI InChI=1S/C25H29N3O5/c1-31-16-13-15-11-12-27-23(22(15)21(14-16)33-3)18-8-6-9-19(24(27)29)28(18)25(30)26-17-7-4-5-10-20(17)32-2/h4-5,7,10,13-14,18-19,23H,6,8-9,11-12H2,1-3H3,(H,26,30)
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357n/an/an/an/an/an/an/an/a



Pfizer



Assay Description
PPIase(Rotamase) activity of FKBP12 was assayed using the peptide N-succinyl Ala-Leu-Pro-Phe p-nitroanilide as substrate. It is based on the observat...


J Med Chem 49: 1202-6 (2006)


Article DOI: 10.1021/jm049161u
BindingDB Entry DOI: 10.7270/Q2BR8QG9
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Ligand-Target Pair
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