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Compile Data Set for Download or QSAR

Found 408 hits with Last Name = 'schmidt' and Initial = 'ma'   
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
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM470468
PNG
(1-[(3R)-1-acryloylpiperidin-3-yl]-5-amino-3-[4-(4-...)
Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccc(Cl)cc2)cc1)C1CCCN(C1)C(=O)C=C
Show InChI InChI=1S/C24H24ClN5O3/c1-2-20(31)29-13-3-4-17(14-29)30-23(26)21(24(27)32)22(28-30)15-5-9-18(10-6-15)33-19-11-7-16(25)8-12-19/h2,5-12,17H,1,3-4,13-14,26H2,(H2,27,32)
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n/an/a 0.170n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
BTK: TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide p...


US Patent US10815213 (2020)


BindingDB Entry DOI: 10.7270/Q2W95D87
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM377836
PNG
(1-[(3R)-1-acryloyl piperidin-3-yl]-5-amino-3-[4-(4...)
Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccc(Cl)cc2)cc1)[C@@H]1CCCN(C1)C(=O)C=C |r|
Show InChI InChI=1S/C24H24ClN5O3/c1-2-20(31)29-13-3-4-17(14-29)30-23(26)21(24(27)32)22(28-30)15-5-9-18(10-6-15)33-19-11-7-16(25)8-12-19/h2,5-12,17H,1,3-4,13-14,26H2,(H2,27,32)/t17-/m1/s1
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n/an/a 0.170n/an/an/an/an/an/a



Institut Claudius Regaud



Assay Description
TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide peptid...


J Med Chem 48: 287-91 (2005)


BindingDB Entry DOI: 10.7270/Q2P271FD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM303543
PNG
(US10138229, Example 54 | US10266513, Example 127 |...)
Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccccc2)cc1)[C@@H]1CCCN(C1)C(=O)C=C |r|
Show InChI InChI=1S/C24H25N5O3/c1-2-20(30)28-14-6-7-17(15-28)29-23(25)21(24(26)31)22(27-29)16-10-12-19(13-11-16)32-18-8-4-3-5-9-18/h2-5,8-13,17H,1,6-7,14-15,25H2,(H2,26,31)/t17-/m1/s1
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n/an/a 0.180n/an/an/an/an/an/a



Institut Claudius Regaud



Assay Description
TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide peptid...


J Med Chem 48: 287-91 (2005)


BindingDB Entry DOI: 10.7270/Q2P271FD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM303543
PNG
(US10138229, Example 54 | US10266513, Example 127 |...)
Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccccc2)cc1)[C@@H]1CCCN(C1)C(=O)C=C |r|
Show InChI InChI=1S/C24H25N5O3/c1-2-20(30)28-14-6-7-17(15-28)29-23(25)21(24(26)31)22(27-29)16-10-12-19(13-11-16)32-18-8-4-3-5-9-18/h2-5,8-13,17H,1,6-7,14-15,25H2,(H2,26,31)/t17-/m1/s1
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n/an/a 0.180n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
BTK: TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide p...


US Patent US10815213 (2020)


BindingDB Entry DOI: 10.7270/Q2W95D87
More data for this
Ligand-Target Pair
Neurotensin receptor type 1


(Homo sapiens (Human))
BDBM50130880
PNG
(CHEMBL407196 | NT(1-13) | neurotensin | pGlu-Leu-T...)
Show SMILES [#6]-[#6]-[#6@H](-[#6])-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#6])-[#6])-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6](=O)-[#7]-1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](-[#8])=O |r|
Show InChI InChI=1S/C78H121N21O20/c1-7-43(6)63(73(115)96-57(76(118)119)37-42(4)5)97-70(112)55(39-45-21-25-47(101)26-22-45)95-72(114)59-18-13-35-99(59)75(117)52(16-11-33-86-78(83)84)90-64(106)48(15-10-32-85-77(81)82)89-71(113)58-17-12-34-98(58)74(116)51(14-8-9-31-79)91-69(111)56(40-60(80)102)94-66(108)50(28-30-62(104)105)88-68(110)54(38-44-19-23-46(100)24-20-44)93-67(109)53(36-41(2)3)92-65(107)49-27-29-61(103)87-49/h19-26,41-43,48-59,63,100-101H,7-18,27-40,79H2,1-6H3,(H2,80,102)(H,87,103)(H,88,110)(H,89,113)(H,90,106)(H,91,111)(H,92,107)(H,93,109)(H,94,108)(H,95,114)(H,96,115)(H,97,112)(H,104,105)(H,118,119)(H4,81,82,85)(H4,83,84,86)/t43-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,63-/m0/s1
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n/an/a 0.200n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity towards neurotensin receptor in membranes prepared from HT-29 cell line, relative to [111In]-labeled neurotensin peptide


J Med Chem 46: 3403-11 (2003)


Article DOI: 10.1021/jm030081k
BindingDB Entry DOI: 10.7270/Q2222VHR
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM377842
PNG
(1-[(3S)-1-acryloyl piperidin-3-yl]-5-amino-3-[4-(2...)
Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccc(F)cc2F)cc1)C1CCCN(C1)C(=O)C=C
Show InChI InChI=1S/C24H23F2N5O3/c1-2-20(32)30-11-3-4-16(13-30)31-23(27)21(24(28)33)22(29-31)14-5-8-17(9-6-14)34-19-10-7-15(25)12-18(19)26/h2,5-10,12,16H,1,3-4,11,13,27H2,(H2,28,33)
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n/an/a 0.25n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
BTK: TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide p...


US Patent US10815213 (2020)


BindingDB Entry DOI: 10.7270/Q2W95D87
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM377842
PNG
(1-[(3S)-1-acryloyl piperidin-3-yl]-5-amino-3-[4-(2...)
Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccc(F)cc2F)cc1)C1CCCN(C1)C(=O)C=C
Show InChI InChI=1S/C24H23F2N5O3/c1-2-20(32)30-11-3-4-16(13-30)31-23(27)21(24(28)33)22(29-31)14-5-8-17(9-6-14)34-19-10-7-15(25)12-18(19)26/h2,5-10,12,16H,1,3-4,11,13,27H2,(H2,28,33)
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n/an/a 0.25n/an/an/an/an/an/a



Institut Claudius Regaud



Assay Description
TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide peptid...


J Med Chem 48: 287-91 (2005)


BindingDB Entry DOI: 10.7270/Q2P271FD
More data for this
Ligand-Target Pair
Neurotensin receptor type 1


(Homo sapiens (Human))
BDBM50130895
PNG
(CHEMBL408127 | DTPA-Cha(tr-4-Mam)-Pro-Arg-Gly(PipA...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1CCC(CN)CC1)NC(=O)CN(CCN(CCN(CC(O)=O)CC(O)=O)CC(O)=O)CC(O)=O)C1CCN(CC1)C(N)=N)C(C)(C)C)C(O)=O |wU:46.47,12.21,31.40,4.4,wD:24.24,8.8,42.44,53.66,(36.58,-11.51,;35.24,-10.76,;35.24,-9.23,;33.89,-11.51,;33.89,-13.01,;32.54,-13.78,;31.18,-13.01,;31.18,-11.51,;29.83,-13.78,;28.49,-13.01,;27.15,-13.78,;27.15,-15.29,;25.79,-13.01,;25.79,-11.51,;24.68,-10.44,;25.31,-9.06,;24.42,-7.85,;22.86,-7.99,;21.93,-6.76,;22.22,-9.38,;23.13,-10.6,;24.45,-13.77,;23.08,-13.01,;23.08,-11.51,;21.76,-13.77,;22.23,-15.21,;20.97,-16.11,;19.73,-15.21,;20.2,-13.77,;18.85,-14.52,;18.83,-16.05,;17.51,-13.76,;17.51,-12.25,;16.17,-11.48,;16.19,-9.96,;14.84,-9.19,;14.85,-7.66,;13.51,-6.9,;16.2,-6.92,;16.14,-14.5,;14.8,-13.73,;14.82,-12.21,;13.44,-14.47,;12.1,-13.72,;10.76,-14.49,;10.76,-16.01,;9.41,-13.73,;9.48,-12.22,;8.02,-11.67,;7.05,-12.85,;7.9,-14.13,;6.54,-13.37,;6.54,-11.86,;5.19,-14.14,;5.19,-15.65,;3.85,-16.42,;2.31,-16.72,;2.4,-18.45,;1.59,-19.49,;.28,-20.31,;.36,-21.82,;3.13,-19.19,;3.07,-17.4,;3.84,-13.39,;2.5,-14.14,;2.5,-15.68,;1.13,-13.4,;-.21,-14.14,;-1.55,-13.4,;-2.93,-14.14,;-4.25,-13.4,;-5.62,-14.14,;-6.96,-13.4,;-8.3,-14.14,;-8.3,-15.68,;-9.68,-16.44,;-11.02,-15.68,;-9.68,-17.95,;-9.68,-13.4,;-9.68,-11.88,;-8.3,-11.11,;-11.02,-11.11,;-4.25,-11.88,;-5.62,-11.11,;-5.62,-9.58,;-6.96,-11.88,;-.21,-15.68,;-1.55,-16.44,;-2.93,-15.68,;-1.55,-17.95,;13.43,-16,;14.77,-16.75,;14.76,-18.26,;13.4,-19.01,;12.05,-18.26,;12.07,-16.72,;13.4,-20.53,;14.74,-21.3,;12.05,-21.27,;29.83,-15.29,;31.18,-16.05,;28.49,-16.05,;29.83,-16.8,;35.24,-13.78,;36.58,-13.01,;35.23,-15.29,)|
Show InChI InChI=1S/C69H112N18O19/c1-40(2)31-49(66(105)106)79-63(102)58(69(3,4)5)81-59(98)47(32-42-16-18-45(88)19-17-42)78-60(99)50-10-7-23-86(50)64(103)46(9-6-22-75-67(71)72)77-62(101)57(44-20-25-85(26-21-44)68(73)74)80-61(100)51-11-8-24-87(51)65(104)48(33-41-12-14-43(34-70)15-13-41)76-52(89)35-83(37-54(92)93)29-27-82(36-53(90)91)28-30-84(38-55(94)95)39-56(96)97/h16-19,40-41,43-44,46-51,57-58,88H,6-15,20-39,70H2,1-5H3,(H3,73,74)(H,76,89)(H,77,101)(H,78,99)(H,79,102)(H,80,100)(H,81,98)(H,90,91)(H,92,93)(H,94,95)(H,96,97)(H,105,106)(H4,71,72,75)/t41?,43?,46-,47-,48-,49-,50-,51-,57-,58+/m0/s1
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n/an/a 0.300n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity towards neurotensin receptor in membranes prepared from HT-29 cell line, relative to [111In]-labeled neurotensin peptide


J Med Chem 46: 3403-11 (2003)


Article DOI: 10.1021/jm030081k
BindingDB Entry DOI: 10.7270/Q2222VHR
More data for this
Ligand-Target Pair
Neurotensin receptor type 1


(Homo sapiens (Human))
BDBM50130898
PNG
(CHEMBL408381 | DTPA-Gly(Pip)-Pro-Arg-Gly(PipAm)-Ar...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)CN(CCN(CCN(CC(O)=O)CC(O)=O)CC(O)=O)CC(O)=O)C1CCNCC1)C1CCN(CC1)C(N)=N)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C66H106N18O19/c1-38(2)31-45(63(102)103)75-60(99)55(66(3,4)5)78-56(95)44(32-39-12-14-42(85)15-13-39)74-57(96)46-10-7-23-83(46)61(100)43(9-6-20-72-64(67)68)73-59(98)53(41-18-25-82(26-19-41)65(69)70)77-58(97)47-11-8-24-84(47)62(101)54(40-16-21-71-22-17-40)76-48(86)33-80(35-50(89)90)29-27-79(34-49(87)88)28-30-81(36-51(91)92)37-52(93)94/h12-15,38,40-41,43-47,53-55,71,85H,6-11,16-37H2,1-5H3,(H3,69,70)(H,73,98)(H,74,96)(H,75,99)(H,76,86)(H,77,97)(H,78,95)(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H,102,103)(H4,67,68,72)/t43-,44-,45-,46-,47-,53-,54-,55+/m0/s1
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n/an/a 0.300n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity towards neurotensin receptor in membranes prepared from HT-29 cell line, relative to [111In]-labeled neurotensin peptide


J Med Chem 46: 3403-11 (2003)


Article DOI: 10.1021/jm030081k
BindingDB Entry DOI: 10.7270/Q2222VHR
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM377707
PNG
(5-amino-1-(1-cyanopiperidin-3-yl)-3-(4-phenoxyphen...)
Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccccc2)cc1)C1CCCN(C1)C#N
Show InChI InChI=1S/C22H22N6O2/c23-14-27-12-4-5-16(13-27)28-21(24)19(22(25)29)20(26-28)15-8-10-18(11-9-15)30-17-6-2-1-3-7-17/h1-3,6-11,16H,4-5,12-13,24H2,(H2,25,29)
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n/an/a 0.370n/an/an/an/an/an/a



Institut Claudius Regaud



Assay Description
TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide peptid...


J Med Chem 48: 287-91 (2005)


BindingDB Entry DOI: 10.7270/Q2P271FD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM377707
PNG
(5-amino-1-(1-cyanopiperidin-3-yl)-3-(4-phenoxyphen...)
Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccccc2)cc1)C1CCCN(C1)C#N
Show InChI InChI=1S/C22H22N6O2/c23-14-27-12-4-5-16(13-27)28-21(24)19(22(25)29)20(26-28)15-8-10-18(11-9-15)30-17-6-2-1-3-7-17/h1-3,6-11,16H,4-5,12-13,24H2,(H2,25,29)
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n/an/a 0.370n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
BTK: TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide p...


US Patent US10815213 (2020)


BindingDB Entry DOI: 10.7270/Q2W95D87
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM377839
PNG
(5-amino-3-[4-(4-chlorophenoxy)phenyl]-1-{(3R)-1-[(...)
Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccc(Cl)cc2)cc1)C1CCCN(C1)C(=O)\C=C\C(F)F
Show InChI InChI=1S/C25H24ClF2N5O3/c26-16-5-9-19(10-6-16)36-18-7-3-15(4-8-18)23-22(25(30)35)24(29)33(31-23)17-2-1-13-32(14-17)21(34)12-11-20(27)28/h3-12,17,20H,1-2,13-14,29H2,(H2,30,35)/b12-11+
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n/an/a 0.380n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
BTK: TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide p...


US Patent US10815213 (2020)


BindingDB Entry DOI: 10.7270/Q2W95D87
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM377839
PNG
(5-amino-3-[4-(4-chlorophenoxy)phenyl]-1-{(3R)-1-[(...)
Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccc(Cl)cc2)cc1)C1CCCN(C1)C(=O)\C=C\C(F)F
Show InChI InChI=1S/C25H24ClF2N5O3/c26-16-5-9-19(10-6-16)36-18-7-3-15(4-8-18)23-22(25(30)35)24(29)33(31-23)17-2-1-13-32(14-17)21(34)12-11-20(27)28/h3-12,17,20H,1-2,13-14,29H2,(H2,30,35)/b12-11+
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n/an/a 0.380n/an/an/an/an/an/a



Institut Claudius Regaud



Assay Description
TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide peptid...


J Med Chem 48: 287-91 (2005)


BindingDB Entry DOI: 10.7270/Q2P271FD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM377831
PNG
(5-amino-1-(1-cyanopiperidin-3-yl)-3-[4-(phenylthio...)
Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Sc2ccccc2)cc1)C1CCCN(C1)C#N
Show InChI InChI=1S/C22H22N6OS/c23-14-27-12-4-5-16(13-27)28-21(24)19(22(25)29)20(26-28)15-8-10-18(11-9-15)30-17-6-2-1-3-7-17/h1-3,6-11,16H,4-5,12-13,24H2,(H2,25,29)
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n/an/a 0.400n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
BTK: TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide p...


US Patent US10815213 (2020)


BindingDB Entry DOI: 10.7270/Q2W95D87
More data for this
Ligand-Target Pair
Neurotensin receptor type 1


(Homo sapiens (Human))
BDBM50130899
PNG
(CHEMBL408638 | DTPA-DLys-Pro-Arg-Gly(PipAm)-Arg-Pr...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCCCN)NC(=O)CN(CCN(CCN(CC(O)=O)CC(O)=O)CC(O)=O)CC(O)=O)C1CCN(CC1)C(N)=N)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C65H106N18O19/c1-38(2)31-45(62(101)102)75-59(98)54(65(3,4)5)77-55(94)44(32-39-15-17-41(84)18-16-39)74-56(95)46-13-9-23-82(46)61(100)43(12-8-22-71-63(67)68)73-58(97)53(40-19-25-81(26-20-40)64(69)70)76-57(96)47-14-10-24-83(47)60(99)42(11-6-7-21-66)72-48(85)33-79(35-50(88)89)29-27-78(34-49(86)87)28-30-80(36-51(90)91)37-52(92)93/h15-18,38,40,42-47,53-54,84H,6-14,19-37,66H2,1-5H3,(H3,69,70)(H,72,85)(H,73,97)(H,74,95)(H,75,98)(H,76,96)(H,77,94)(H,86,87)(H,88,89)(H,90,91)(H,92,93)(H,101,102)(H4,67,68,71)/t42-,43+,44+,45+,46+,47+,53+,54-/m1/s1
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n/an/a 0.400n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity towards neurotensin receptor in membranes prepared from HT-29 cell line, relative to [111In]-labeled neurotensin peptide


J Med Chem 46: 3403-11 (2003)


Article DOI: 10.1021/jm030081k
BindingDB Entry DOI: 10.7270/Q2222VHR
More data for this
Ligand-Target Pair
Neurotensin receptor type 1


(Homo sapiens (Human))
BDBM50130885
PNG
(CHEMBL412699 | DTPA-DLys-Pro-Arg-Phe(4-Gu)-Pro-Tyr...)
Show SMILES [#6]-[#6]-[#6@H](-[#6])-[#6](-[#7]-[#6](=O)-[#6](-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6](=O)-[#6]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#7]-[#6](=O)-[#6](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=[#7])-[#7]-[#6](=O)-[#6]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6]-[#7](-[#6]-[#6]-[#7](-[#6]-[#6]-[#7](-[#6]-[#6](-[#8])=O)-[#6]-[#6](-[#8])=O)-[#6]-[#6](-[#8])=O)-[#6]-[#6](-[#8])=O)-c1ccc(cc1)\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6](-[#6]-[#6](-[#6])-[#6])-[#6](-[#8])=O
Show InChI InChI=1S/C66H102N18O19/c1-5-39(4)55(61(99)77-47(64(102)103)31-38(2)3)78-58(96)46(32-40-15-21-43(85)22-16-40)76-60(98)49-14-10-26-84(49)63(101)56(41-17-19-42(20-18-41)73-66(70)71)79-57(95)44(12-8-24-72-65(68)69)75-59(97)48-13-9-25-83(48)62(100)45(11-6-7-23-67)74-50(86)33-81(35-52(89)90)29-27-80(34-51(87)88)28-30-82(36-53(91)92)37-54(93)94/h15-22,38-39,44-49,55-56,85H,5-14,23-37,67H2,1-4H3,(H,74,86)(H,75,97)(H,76,98)(H,77,99)(H,78,96)(H,79,95)(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H,102,103)(H4,68,69,72)(H4,70,71,73)/t39-,44?,45+,46?,47?,48?,49?,55?,56+/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity towards neurotensin receptor in membranes prepared from HT-29 cell line, relative to [111In]-labeled neurotensin peptide


J Med Chem 46: 3403-11 (2003)


Article DOI: 10.1021/jm030081k
BindingDB Entry DOI: 10.7270/Q2222VHR
More data for this
Ligand-Target Pair
Neurotensin receptor type 1


(Homo sapiens (Human))
BDBM50130882
PNG
(CHEMBL406127 | DTPA-DLys-Pro-Arg-Gly(PipAm)-Arg-Pr...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)C1CCCN1C(=O)[C@@H](CCCCN)NC(=O)CN(CCN(CCN(CC(O)=O)CC(O)=O)CC(O)=O)CC(O)=O)C1CCN(CC1)C(N)=N)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C65H106N18O19/c1-38(2)31-45(62(101)102)75-59(98)54(65(3,4)5)77-55(94)44(32-39-15-17-41(84)18-16-39)74-56(95)46-13-9-23-82(46)61(100)43(12-8-22-71-63(67)68)73-58(97)53(40-19-25-81(26-20-40)64(69)70)76-57(96)47-14-10-24-83(47)60(99)42(11-6-7-21-66)72-48(85)33-79(35-50(88)89)29-27-78(34-49(86)87)28-30-80(36-51(90)91)37-52(92)93/h15-18,38,40,42-47,53-54,84H,6-14,19-37,66H2,1-5H3,(H3,69,70)(H,72,85)(H,73,97)(H,74,95)(H,75,98)(H,76,96)(H,77,94)(H,86,87)(H,88,89)(H,90,91)(H,92,93)(H,101,102)(H4,67,68,71)/t42-,43+,44+,45+,46+,47?,53+,54-/m1/s1
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Washington University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity towards neurotensin receptor in membranes prepared from HT-29 cell line, relative to [111In]-labeled neurotensin peptide


J Med Chem 46: 3403-11 (2003)


Article DOI: 10.1021/jm030081k
BindingDB Entry DOI: 10.7270/Q2222VHR
More data for this
Ligand-Target Pair
Neurotensin receptor type 1


(Homo sapiens (Human))
BDBM50130876
PNG
(CHEMBL404942 | DTPA-DTyr-Glu-Asn-Lys-Pro-Gly(PipAm...)
Show SMILES CC(C)(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CN(CCN(CCN(CC(O)=O)CC(O)=O)CC(O)=O)CC(O)=O)C1CCN(CC1)C(N)=N)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C84H130N22O26/c1-83(2,3)41-58(80(131)132)98-77(128)69(84(4,5)6)100-73(124)56(39-48-18-22-51(108)23-19-48)97-74(125)59-14-10-30-105(59)79(130)54(13-9-29-91-81(87)88)95-76(127)68(49-26-32-104(33-27-49)82(89)90)99-75(126)60-15-11-31-106(60)78(129)53(12-7-8-28-85)94-72(123)57(40-61(86)109)96-70(121)52(24-25-63(111)112)93-71(122)55(38-47-16-20-50(107)21-17-47)92-62(110)42-102(44-65(115)116)36-34-101(43-64(113)114)35-37-103(45-66(117)118)46-67(119)120/h16-23,49,52-60,68-69,107-108H,7-15,24-46,85H2,1-6H3,(H2,86,109)(H3,89,90)(H,92,110)(H,93,122)(H,94,123)(H,95,127)(H,96,121)(H,97,125)(H,98,128)(H,99,126)(H,100,124)(H,111,112)(H,113,114)(H,115,116)(H,117,118)(H,119,120)(H,131,132)(H4,87,88,91)/t52-,53-,54-,55-,56-,57-,58-,59-,60-,68-,69+/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity towards neurotensin receptor in membranes prepared from HT-29 cell line, relative to [111In]-labeled neurotensin peptide


J Med Chem 46: 3403-11 (2003)


Article DOI: 10.1021/jm030081k
BindingDB Entry DOI: 10.7270/Q2222VHR
More data for this
Ligand-Target Pair
Neurotensin receptor type 1


(Homo sapiens (Human))
BDBM50130873
PNG
(CHEMBL409477 | DTPA-Arg-Arg-Pro-Tur-Ile-Leu-OH)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CN(CCN(CCN(CC(O)=O)CC(O)=O)CC(O)=O)CC(O)=O)C(=O)N[C@@H](CC(C)C)C(O)=O
Show InChI InChI=1S/C52H85N15O17/c1-5-31(4)44(48(81)62-37(50(83)84)23-30(2)3)63-46(79)36(24-32-12-14-33(68)15-13-32)61-47(80)38-11-8-18-67(38)49(82)35(10-7-17-58-52(55)56)60-45(78)34(9-6-16-57-51(53)54)59-39(69)25-65(27-41(72)73)21-19-64(26-40(70)71)20-22-66(28-42(74)75)29-43(76)77/h12-15,30-31,34-38,44,68H,5-11,16-29H2,1-4H3,(H,59,69)(H,60,78)(H,61,80)(H,62,81)(H,63,79)(H,70,71)(H,72,73)(H,74,75)(H,76,77)(H,83,84)(H4,53,54,57)(H4,55,56,58)/t31-,34-,35-,36-,37-,38-,44-/m0/s1
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Washington University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity towards neurotensin receptor in membranes prepared from HT-29 cell line, relative to [111In]-labeled neurotensin peptide


J Med Chem 46: 3403-11 (2003)


Article DOI: 10.1021/jm030081k
BindingDB Entry DOI: 10.7270/Q2222VHR
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM377722
PNG
(5-amino-1-(1-cyanopiperidin-3-yl)-3-[4-(3,4-dimeth...)
Show SMILES Cc1ccc(Oc2ccc(cc2)-c2nn(C3CCCN(C3)C#N)c(N)c2C(N)=O)cc1C
Show InChI InChI=1S/C24H26N6O2/c1-15-5-8-20(12-16(15)2)32-19-9-6-17(7-10-19)22-21(24(27)31)23(26)30(28-22)18-4-3-11-29(13-18)14-25/h5-10,12,18H,3-4,11,13,26H2,1-2H3,(H2,27,31)
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n/an/a 0.400n/an/an/an/an/an/a



Institut Claudius Regaud



Assay Description
TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide peptid...


J Med Chem 48: 287-91 (2005)


BindingDB Entry DOI: 10.7270/Q2P271FD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM377831
PNG
(5-amino-1-(1-cyanopiperidin-3-yl)-3-[4-(phenylthio...)
Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Sc2ccccc2)cc1)C1CCCN(C1)C#N
Show InChI InChI=1S/C22H22N6OS/c23-14-27-12-4-5-16(13-27)28-21(24)19(22(25)29)20(26-28)15-8-10-18(11-9-15)30-17-6-2-1-3-7-17/h1-3,6-11,16H,4-5,12-13,24H2,(H2,25,29)
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n/an/a 0.400n/an/an/an/an/an/a



Institut Claudius Regaud



Assay Description
TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide peptid...


J Med Chem 48: 287-91 (2005)


BindingDB Entry DOI: 10.7270/Q2P271FD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM470355
PNG
((R)-5-amino-1-(1-cyanopiperidin-3-yl)-3-[4-(3,4-di...)
Show SMILES Cc1ccc(Oc2ccc(cc2)-c2nn([C@@H]3CCCN(C3)C#N)c(N)c2C(N)=O)cc1C |r|
Show InChI InChI=1S/C24H26N6O2/c1-15-5-8-20(12-16(15)2)32-19-9-6-17(7-10-19)22-21(24(27)31)23(26)30(28-22)18-4-3-11-29(13-18)14-25/h5-10,12,18H,3-4,11,13,26H2,1-2H3,(H2,27,31)/t18-/m1/s1
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Pfizer Inc.

US Patent


Assay Description
BTK: TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide p...


US Patent US10815213 (2020)


BindingDB Entry DOI: 10.7270/Q2W95D87
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM377850
PNG
(5-amino-1-{(3R)-1-[(2E)-4,4-difluorobut-2-enoyl]pi...)
Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccc(F)cc2F)cc1)C1CCCN(C1)C(=O)\C=C\C(F)F
Show InChI InChI=1S/C25H23F4N5O3/c26-15-5-8-19(18(27)12-15)37-17-6-3-14(4-7-17)23-22(25(31)36)24(30)34(32-23)16-2-1-11-33(13-16)21(35)10-9-20(28)29/h3-10,12,16,20H,1-2,11,13,30H2,(H2,31,36)/b10-9+
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n/an/a 0.410n/an/an/an/an/an/a



Institut Claudius Regaud



Assay Description
TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide peptid...


J Med Chem 48: 287-91 (2005)


BindingDB Entry DOI: 10.7270/Q2P271FD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM377850
PNG
(5-amino-1-{(3R)-1-[(2E)-4,4-difluorobut-2-enoyl]pi...)
Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccc(F)cc2F)cc1)C1CCCN(C1)C(=O)\C=C\C(F)F
Show InChI InChI=1S/C25H23F4N5O3/c26-15-5-8-19(18(27)12-15)37-17-6-3-14(4-7-17)23-22(25(31)36)24(30)34(32-23)16-2-1-11-33(13-16)21(35)10-9-20(28)29/h3-10,12,16,20H,1-2,11,13,30H2,(H2,31,36)/b10-9+
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Pfizer Inc.

US Patent


Assay Description
BTK: TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide p...


US Patent US10815213 (2020)


BindingDB Entry DOI: 10.7270/Q2W95D87
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM377734
PNG
(5-amino-1-(1-cyanopiperidin-3-yl)-3-[4-(3-fluoro-4...)
Show SMILES Cc1ccc(Oc2ccc(cc2)-c2nn(C3CCCN(C3)C#N)c(N)c2C(N)=O)cc1F
Show InChI InChI=1S/C23H23FN6O2/c1-14-4-7-18(11-19(14)24)32-17-8-5-15(6-9-17)21-20(23(27)31)22(26)30(28-21)16-3-2-10-29(12-16)13-25/h4-9,11,16H,2-3,10,12,26H2,1H3,(H2,27,31)
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Institut Claudius Regaud



Assay Description
TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide peptid...


J Med Chem 48: 287-91 (2005)


BindingDB Entry DOI: 10.7270/Q2P271FD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM377734
PNG
(5-amino-1-(1-cyanopiperidin-3-yl)-3-[4-(3-fluoro-4...)
Show SMILES Cc1ccc(Oc2ccc(cc2)-c2nn(C3CCCN(C3)C#N)c(N)c2C(N)=O)cc1F
Show InChI InChI=1S/C23H23FN6O2/c1-14-4-7-18(11-19(14)24)32-17-8-5-15(6-9-17)21-20(23(27)31)22(26)30(28-21)16-3-2-10-29(12-16)13-25/h4-9,11,16H,2-3,10,12,26H2,1H3,(H2,27,31)
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n/an/a 0.430n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
BTK: TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide p...


US Patent US10815213 (2020)


BindingDB Entry DOI: 10.7270/Q2W95D87
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM377754
PNG
(5-amino-1-(1-cyanopiperidin-3-yl)- 3-[4-(3-methoxy...)
Show SMILES COc1cccc(Oc2ccc(cc2)-c2nn(C3CCCN(C3)C#N)c(N)c2C(N)=O)c1
Show InChI InChI=1S/C23H24N6O3/c1-31-18-5-2-6-19(12-18)32-17-9-7-15(8-10-17)21-20(23(26)30)22(25)29(27-21)16-4-3-11-28(13-16)14-24/h2,5-10,12,16H,3-4,11,13,25H2,1H3,(H2,26,30)
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n/an/a 0.440n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
BTK: TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide p...


US Patent US10815213 (2020)


BindingDB Entry DOI: 10.7270/Q2W95D87
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM377754
PNG
(5-amino-1-(1-cyanopiperidin-3-yl)- 3-[4-(3-methoxy...)
Show SMILES COc1cccc(Oc2ccc(cc2)-c2nn(C3CCCN(C3)C#N)c(N)c2C(N)=O)c1
Show InChI InChI=1S/C23H24N6O3/c1-31-18-5-2-6-19(12-18)32-17-9-7-15(8-10-17)21-20(23(26)30)22(25)29(27-21)16-4-3-11-28(13-16)14-24/h2,5-10,12,16H,3-4,11,13,25H2,1H3,(H2,26,30)
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n/an/a 0.440n/an/an/an/an/an/a



Institut Claudius Regaud



Assay Description
TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide peptid...


J Med Chem 48: 287-91 (2005)


BindingDB Entry DOI: 10.7270/Q2P271FD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM377827
PNG
(5-amino-1-[(3R*,6S*)-1-cyano-6-methylpiperidin-3-y...)
Show SMILES C[C@H]1CC[C@H](CN1C#N)n1nc(c(C(N)=O)c1N)-c1ccc(Oc2ccc(F)cc2F)cc1 |r|
Show InChI InChI=1S/C23H22F2N6O2/c1-13-2-6-16(11-30(13)12-26)31-22(27)20(23(28)32)21(29-31)14-3-7-17(8-4-14)33-19-9-5-15(24)10-18(19)25/h3-5,7-10,13,16H,2,6,11,27H2,1H3,(H2,28,32)/t13-,16+/m0/s1
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n/an/a 0.460n/an/an/an/an/an/a



Institut Claudius Regaud



Assay Description
TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide peptid...


J Med Chem 48: 287-91 (2005)


BindingDB Entry DOI: 10.7270/Q2P271FD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM377827
PNG
(5-amino-1-[(3R*,6S*)-1-cyano-6-methylpiperidin-3-y...)
Show SMILES C[C@H]1CC[C@H](CN1C#N)n1nc(c(C(N)=O)c1N)-c1ccc(Oc2ccc(F)cc2F)cc1 |r|
Show InChI InChI=1S/C23H22F2N6O2/c1-13-2-6-16(11-30(13)12-26)31-22(27)20(23(28)32)21(29-31)14-3-7-17(8-4-14)33-19-9-5-15(24)10-18(19)25/h3-5,7-10,13,16H,2,6,11,27H2,1H3,(H2,28,32)/t13-,16+/m0/s1
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Pfizer Inc.

US Patent


Assay Description
BTK: TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide p...


US Patent US10815213 (2020)


BindingDB Entry DOI: 10.7270/Q2W95D87
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM470491
PNG
(1-[(3R)-1-acryloylpiperidin-3-yl]-5-amino-3-{4-[(5...)
Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ncc(Cl)cc2F)cc1)[C@@H]1CCCN(C1)C(=O)C=C |r|
Show InChI InChI=1S/C23H22ClFN6O3/c1-2-18(32)30-9-3-4-15(12-30)31-21(26)19(22(27)33)20(29-31)13-5-7-16(8-6-13)34-23-17(25)10-14(24)11-28-23/h2,5-8,10-11,15H,1,3-4,9,12,26H2,(H2,27,33)/t15-/m1/s1
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n/an/a 0.480n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
BTK: TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide p...


US Patent US10815213 (2020)


BindingDB Entry DOI: 10.7270/Q2W95D87
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM377859
PNG
(1-[(3R)-1-acryloyl piperidin-3-yl]-5-amino-3-{4-[(...)
Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ncc(Cl)cc2F)cc1)C1CCCN(C1)C(=O)C=C
Show InChI InChI=1S/C23H22ClFN6O3/c1-2-18(32)30-9-3-4-15(12-30)31-21(26)19(22(27)33)20(29-31)13-5-7-16(8-6-13)34-23-17(25)10-14(24)11-28-23/h2,5-8,10-11,15H,1,3-4,9,12,26H2,(H2,27,33)
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n/an/a 0.480n/an/an/an/an/an/a



Institut Claudius Regaud



Assay Description
TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide peptid...


J Med Chem 48: 287-91 (2005)


BindingDB Entry DOI: 10.7270/Q2P271FD
More data for this
Ligand-Target Pair
Neurotensin receptor type 1


(Homo sapiens (Human))
BDBM50130886
PNG
(CHEMBL437288 | alpha-FITC-Gly(Pip)-Pro-Gly(PipAm)-...)
Show SMILES CC(C)CC(NC(=O)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C1CCCN1C(=O)C(CCCNC(N)=N)NC(=O)C(NC(=O)C1CCCN1C(=O)[C@@H](NC(=O)C1OC2(C3C=CC(=O)CC3Oc3cc(O)ccc23)c2ccc(NC(N)=S)cc12)C1CCNCC1)C1CCC(CC1)C(N)=N)C(C)(C)C)C(O)=O |wU:53.56,c:64,(15.26,-25.33,;16.74,-25.75,;17.12,-27.24,;17.84,-24.66,;19.36,-24.8,;20.25,-23.53,;19.6,-22.14,;18.06,-22,;20.48,-20.87,;19.82,-19.48,;18.29,-19.34,;17.4,-20.61,;17.64,-17.96,;16.1,-17.82,;14.77,-18.59,;13.44,-17.79,;12.1,-18.55,;12.09,-20.09,;10.75,-20.85,;13.42,-20.87,;14.75,-20.11,;18.52,-16.7,;17.86,-15.3,;16.33,-15.17,;18.73,-14.04,;20.27,-14,;20.73,-12.53,;19.47,-11.66,;18.24,-12.59,;16.77,-12.13,;15.63,-13.2,;16.42,-10.64,;17.54,-9.59,;19.01,-10.04,;20.13,-8.99,;21.62,-9.43,;22.74,-8.38,;22.39,-6.89,;24.21,-8.84,;14.95,-10.2,;14.6,-8.7,;15.72,-7.65,;13.13,-8.24,;12.78,-6.75,;11.31,-6.3,;10.17,-7.35,;10.96,-4.8,;11.97,-3.64,;11.18,-2.32,;9.68,-2.67,;9.55,-4.21,;8.22,-5,;8.25,-6.54,;6.88,-4.25,;5.56,-5.04,;4.21,-4.3,;4.58,-2.8,;2.74,-4.72,;1.8,-3.48,;.35,-3.97,;1.1,-2.62,;2.64,-2.57,;3.39,-1.22,;2.57,.11,;3.31,1.47,;1.03,.09,;.29,-1.29,;-1.26,-1.33,;-2,-2.68,;-3.54,-2.71,;-4.28,-4.07,;-5.83,-4.09,;-3.49,-5.39,;-1.94,-5.36,;-1.2,-4.01,;.38,-5.53,;-.76,-6.58,;-.41,-8.08,;1.07,-8.52,;1.42,-10.04,;.29,-11.08,;.64,-12.6,;-1.19,-10.64,;2.19,-7.47,;1.85,-5.98,;6.86,-2.71,;8.17,-1.92,;8.16,-.38,;6.82,.37,;5.49,-.43,;5.51,-1.97,;11.99,-9.29,;12.36,-10.78,;11.22,-11.83,;9.76,-11.39,;9.41,-9.89,;10.54,-8.85,;8.63,-12.44,;8.96,-13.93,;7.16,-11.97,;22.01,-20.99,;22.67,-22.39,;22.88,-19.74,;23.49,-21.39,;20.03,-26.19,;19.14,-27.45,;21.55,-26.31,)|
Show InChI InChI=1S/C75H102N16O15S/c1-38(2)33-53(71(103)104)86-68(100)61(74(3,4)5)89-63(95)52(34-39-12-19-44(92)20-13-39)85-64(96)54-10-7-31-90(54)69(101)51(9-6-28-82-72(78)79)84-66(98)58(40-14-16-42(17-15-40)62(76)77)87-65(97)55-11-8-32-91(55)70(102)59(41-26-29-81-30-27-41)88-67(99)60-47-35-43(83-73(80)107)18-23-48(47)75(106-60)49-24-21-45(93)36-56(49)105-57-37-46(94)22-25-50(57)75/h12-13,18-25,35-36,38,40-42,50-55,57-61,81,92-93H,6-11,14-17,26-34,37H2,1-5H3,(H3,76,77)(H,84,98)(H,85,96)(H,86,100)(H,87,97)(H,88,99)(H,89,95)(H,103,104)(H4,78,79,82)(H3,80,83,107)/t40?,42?,50?,51?,52?,53?,54?,55?,57?,58?,59-,60?,61?,75?/m0/s1
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n/an/a 0.5n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity towards neurotensin receptor in membranes prepared from HT-29 cell line, relative to [111In]-labeled neurotensin peptide


J Med Chem 46: 3403-11 (2003)


Article DOI: 10.1021/jm030081k
BindingDB Entry DOI: 10.7270/Q2222VHR
More data for this
Ligand-Target Pair
Neurotensin receptor type 1


(Homo sapiens (Human))
BDBM50370236
PNG
(CHEMBL1790850)
Show SMILES [#6]-[#6]-[#6@H](-[#6])-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6](=O)-[#6]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc(cc1)\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6]-[#7](-[#6]-[#6]-[#7](-[#6]-[#6]-[#7](-[#6]-[#6](-[#8])=O)-[#6]-[#6](-[#8])=O)-[#6]-[#6](-[#8])=O)-[#6]-[#6](-[#8])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](-[#8])=O
Show InChI InChI=1S/C67H104N18O19/c1-5-40(4)57(62(100)79-49(65(103)104)31-39(2)3)80-59(97)48(33-42-17-21-44(86)22-18-42)78-61(99)51-14-10-26-85(51)64(102)46(12-8-24-73-66(69)70)76-58(96)47(32-41-15-19-43(20-16-41)74-67(71)72)77-60(98)50-13-9-25-84(50)63(101)45(11-6-7-23-68)75-52(87)34-82(36-54(90)91)29-27-81(35-53(88)89)28-30-83(37-55(92)93)38-56(94)95/h15-22,39-40,45-51,57,86H,5-14,23-38,68H2,1-4H3,(H,75,87)(H,76,96)(H,77,98)(H,78,99)(H,79,100)(H,80,97)(H,88,89)(H,90,91)(H,92,93)(H,94,95)(H,103,104)(H4,69,70,73)(H4,71,72,74)/t40-,45+,46-,47-,48-,49-,50?,51?,57-/m0/s1
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Washington University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity towards neurotensin receptor in membranes prepared from HT-29 cell line, relative to [111In]-labeled neurotensin peptide


J Med Chem 46: 3403-11 (2003)


Article DOI: 10.1021/jm030081k
BindingDB Entry DOI: 10.7270/Q2222VHR
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM377778
PNG
((R)-5-amino-3-(4-(2-chlorobenzyl)phenyl)-1-(1-cyan...)
Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Cc2ccccc2Cl)cc1)[C@@H]1CCCN(C1)C#N |r|
Show InChI InChI=1S/C23H23ClN6O/c24-19-6-2-1-4-17(19)12-15-7-9-16(10-8-15)21-20(23(27)31)22(26)30(28-21)18-5-3-11-29(13-18)14-25/h1-2,4,6-10,18H,3,5,11-13,26H2,(H2,27,31)/t18-/m1/s1
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n/an/a 0.540n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
BTK: TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide p...


US Patent US10815213 (2020)


BindingDB Entry DOI: 10.7270/Q2W95D87
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM377778
PNG
((R)-5-amino-3-(4-(2-chlorobenzyl)phenyl)-1-(1-cyan...)
Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Cc2ccccc2Cl)cc1)[C@@H]1CCCN(C1)C#N |r|
Show InChI InChI=1S/C23H23ClN6O/c24-19-6-2-1-4-17(19)12-15-7-9-16(10-8-15)21-20(23(27)31)22(26)30(28-21)18-5-3-11-29(13-18)14-25/h1-2,4,6-10,18H,3,5,11-13,26H2,(H2,27,31)/t18-/m1/s1
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n/an/a 0.540n/an/an/an/an/an/a



Institut Claudius Regaud



Assay Description
TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide peptid...


J Med Chem 48: 287-91 (2005)


BindingDB Entry DOI: 10.7270/Q2P271FD
More data for this
Ligand-Target Pair
Neurotensin receptor type 1


(Homo sapiens (Human))
BDBM50130883
PNG
(CHEMBL406456 | epsilon-FITC-DLys-Pro-Gly(PipAm)-Ar...)
Show SMILES CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C1CCCN1C(=O)C(CCCNC(N)=N)NC(=O)C(NC(=O)C1CCCN1C(=O)[C@@H](N)CCCCNC(=O)C1OC2(C3C=CC(=O)CC3Oc3cc(O)ccc23)c2ccc(NC(N)=S)cc12)C1CCC(CC1)C(N)=N)C(=O)NC(CC(C)C)C(O)=O |wU:49.52,c:65,(27.54,-15.35,;26.05,-15.75,;25.65,-17.24,;26.75,-18.31,;24.18,-17.64,;23.09,-16.56,;21.6,-16.96,;21.2,-18.45,;20.5,-15.88,;19.01,-16.29,;18.04,-17.45,;18.55,-18.9,;17.55,-20.06,;16.03,-19.78,;15.03,-20.96,;15.52,-18.34,;16.52,-17.17,;20.9,-14.4,;19.81,-13.31,;18.33,-13.72,;20.2,-11.83,;21.64,-11.27,;21.55,-9.74,;20.06,-9.35,;19.22,-10.64,;17.7,-10.72,;17,-12.1,;16.85,-9.44,;17.55,-8.07,;19.08,-7.99,;19.78,-6.61,;21.31,-6.53,;22.01,-5.16,;21.16,-3.87,;23.55,-5.08,;15.33,-9.53,;14.47,-8.25,;15.17,-6.87,;12.95,-8.32,;12.1,-7.04,;10.57,-7.13,;9.88,-8.5,;9.72,-5.83,;10.28,-4.4,;9.08,-3.43,;7.79,-4.27,;8.2,-5.76,;7.23,-6.96,;7.79,-8.39,;5.71,-6.72,;4.75,-7.92,;5.16,-5.29,;6.13,-4.08,;5.57,-2.66,;6.53,-1.47,;5.99,-.03,;4.46,.21,;4.83,1.72,;2.99,-.21,;2.07,1.02,;.61,.53,;1.36,1.89,;2.9,1.93,;3.64,3.28,;2.83,4.61,;3.57,5.98,;1.29,4.58,;.54,3.21,;-.99,3.18,;-1.74,1.83,;-3.28,1.79,;-4.02,.44,;-5.56,.42,;-3.21,-.89,;-1.67,-.85,;-.93,.5,;.64,-1.01,;-.5,-2.06,;-.16,-3.57,;1.34,-4.01,;1.68,-5.52,;.54,-6.58,;.89,-8.08,;-.92,-6.13,;2.45,-2.97,;2.1,-1.48,;12.25,-9.7,;10.72,-9.77,;10.02,-11.14,;10.86,-12.42,;12.4,-12.35,;13.1,-10.98,;10.16,-13.8,;11,-15.09,;8.63,-13.88,;23.79,-19.13,;22.3,-19.53,;24.88,-20.22,;24.49,-21.69,;23,-22.1,;22.34,-23.5,;23.22,-24.77,;20.81,-23.62,;25.58,-22.78,;25.19,-24.25,;27.06,-22.37,)|
Show InChI InChI=1S/C74H102N16O15S/c1-5-39(4)59(66(97)86-54(71(102)103)33-38(2)3)87-63(94)53(34-40-15-22-44(91)23-16-40)85-64(95)55-13-10-32-90(55)70(101)52(12-8-30-82-72(78)79)84-67(98)60(41-17-19-42(20-18-41)62(76)77)88-65(96)56-14-9-31-89(56)69(100)51(75)11-6-7-29-81-68(99)61-47-35-43(83-73(80)106)21-26-48(47)74(105-61)49-27-24-45(92)36-57(49)104-58-37-46(93)25-28-50(58)74/h15-16,21-28,35-36,38-39,41-42,50-56,58-61,91-92H,5-14,17-20,29-34,37,75H2,1-4H3,(H3,76,77)(H,81,99)(H,84,98)(H,85,95)(H,86,97)(H,87,94)(H,88,96)(H,102,103)(H4,78,79,82)(H3,80,83,106)/t39?,41?,42?,50?,51-,52?,53?,54?,55?,56?,58?,59?,60?,61?,74?/m0/s1
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n/an/a 0.600n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity towards neurotensin receptor in membranes prepared from HT-29 cell line, relative to [111In]-labeled neurotensin peptide


J Med Chem 46: 3403-11 (2003)


Article DOI: 10.1021/jm030081k
BindingDB Entry DOI: 10.7270/Q2222VHR
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM377775
PNG
((R)-5-amino-1-(1-cyanopiperidin-3-yl)-3-(4-(3-meth...)
Show SMILES Cc1cccc(Cc2ccc(cc2)-c2nn([C@@H]3CCCN(C3)C#N)c(N)c2C(N)=O)c1 |r|
Show InChI InChI=1S/C24H26N6O/c1-16-4-2-5-18(12-16)13-17-7-9-19(10-8-17)22-21(24(27)31)23(26)30(28-22)20-6-3-11-29(14-20)15-25/h2,4-5,7-10,12,20H,3,6,11,13-14,26H2,1H3,(H2,27,31)/t20-/m1/s1
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n/an/a 0.600n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
BTK: TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide p...


US Patent US10815213 (2020)


BindingDB Entry DOI: 10.7270/Q2W95D87
More data for this
Ligand-Target Pair
Neurotensin receptor type 1


(Homo sapiens (Human))
BDBM50130875
PNG
(CHEMBL386387 | DTPA-DTyr-Glu-Asn-Lys-Pro-Gly(PipAm...)
Show SMILES CC(C)(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CN(CCN(CCN(CC(O)=O)CC(O)=O)CC(O)=O)CC(O)=O)C1CCN(CC1)C(N)=N)C(=O)N[C@@H](CC1CCCCC1)C(O)=O
Show InChI InChI=1S/C86H132N22O26/c1-86(2,3)72(80(130)100-61(83(133)134)42-49-12-5-4-6-13-49)102-76(126)59(41-51-20-24-54(110)25-21-51)99-77(127)62-16-10-32-107(62)82(132)57(15-9-31-93-84(89)90)97-79(129)71(52-28-34-106(35-29-52)85(91)92)101-78(128)63-17-11-33-108(63)81(131)56(14-7-8-30-87)96-75(125)60(43-64(88)111)98-73(123)55(26-27-66(113)114)95-74(124)58(40-50-18-22-53(109)23-19-50)94-65(112)44-104(46-68(117)118)38-36-103(45-67(115)116)37-39-105(47-69(119)120)48-70(121)122/h18-25,49,52,55-63,71-72,109-110H,4-17,26-48,87H2,1-3H3,(H2,88,111)(H3,91,92)(H,94,112)(H,95,124)(H,96,125)(H,97,129)(H,98,123)(H,99,127)(H,100,130)(H,101,128)(H,102,126)(H,113,114)(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,133,134)(H4,89,90,93)/t55-,56-,57-,58-,59-,60-,61-,62-,63-,71-,72+/m0/s1
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n/an/a 0.600n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity towards neurotensin receptor in membranes prepared from HT-29 cell line, relative to [111In]-labeled neurotensin peptide


J Med Chem 46: 3403-11 (2003)


Article DOI: 10.1021/jm030081k
BindingDB Entry DOI: 10.7270/Q2222VHR
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM377775
PNG
((R)-5-amino-1-(1-cyanopiperidin-3-yl)-3-(4-(3-meth...)
Show SMILES Cc1cccc(Cc2ccc(cc2)-c2nn([C@@H]3CCCN(C3)C#N)c(N)c2C(N)=O)c1 |r|
Show InChI InChI=1S/C24H26N6O/c1-16-4-2-5-18(12-16)13-17-7-9-19(10-8-17)22-21(24(27)31)23(26)30(28-22)20-6-3-11-29(14-20)15-25/h2,4-5,7-10,12,20H,3,6,11,13-14,26H2,1H3,(H2,27,31)/t20-/m1/s1
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n/an/a 0.600n/an/an/an/an/an/a



Institut Claudius Regaud



Assay Description
TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide peptid...


J Med Chem 48: 287-91 (2005)


BindingDB Entry DOI: 10.7270/Q2P271FD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM377719
PNG
(5-amino-3-[4-(4-chlorophenoxy)phenyl]-1-(1-cyanopi...)
Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccc(Cl)cc2)cc1)C1CCCN(C1)C#N
Show InChI InChI=1S/C22H21ClN6O2/c23-15-5-9-18(10-6-15)31-17-7-3-14(4-8-17)20-19(22(26)30)21(25)29(27-20)16-2-1-11-28(12-16)13-24/h3-10,16H,1-2,11-12,25H2,(H2,26,30)
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n/an/a 0.640n/an/an/an/an/an/a



Institut Claudius Regaud



Assay Description
TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide peptid...


J Med Chem 48: 287-91 (2005)


BindingDB Entry DOI: 10.7270/Q2P271FD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50512857
PNG
(CHEMBL4456283 | US10815213, Example 15)
Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccc(Cl)cc2)cc1)[C@@H]1CCCN(C1)C#N |r|
Show InChI InChI=1S/C22H21ClN6O2/c23-15-5-9-18(10-6-15)31-17-7-3-14(4-8-17)20-19(22(26)30)21(25)29(27-20)16-2-1-11-28(12-16)13-24/h3-10,16H,1-2,11-12,25H2,(H2,26,30)/t16-/m1/s1
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n/an/a 0.640n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
BTK: TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide p...


US Patent US10815213 (2020)


BindingDB Entry DOI: 10.7270/Q2W95D87
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM377861
PNG
(5-amino-3-{4-[(5-chloro-3-fluoropyridin-2-yl)oxy]p...)
Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ncc(Cl)cc2F)cc1)C1CCCN(C1)C(=O)\C=C\C(F)F
Show InChI InChI=1S/C24H22ClF3N6O3/c25-14-10-17(26)24(31-11-14)37-16-5-3-13(4-6-16)21-20(23(30)36)22(29)34(32-21)15-2-1-9-33(12-15)19(35)8-7-18(27)28/h3-8,10-11,15,18H,1-2,9,12,29H2,(H2,30,36)/b8-7+
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n/an/a 0.700n/an/an/an/an/an/a



Institut Claudius Regaud



Assay Description
TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide peptid...


J Med Chem 48: 287-91 (2005)


BindingDB Entry DOI: 10.7270/Q2P271FD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM470493
PNG
(5-amino-3-{4-[(5-chloro-3-fluoropyridin-2-yl)oxy]p...)
Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ncc(Cl)cc2F)cc1)[C@@H]1CCCN(C1)C(=O)\C=C\C(F)F |r|
Show InChI InChI=1S/C24H22ClF3N6O3/c25-14-10-17(26)24(31-11-14)37-16-5-3-13(4-6-16)21-20(23(30)36)22(29)34(32-21)15-2-1-9-33(12-15)19(35)8-7-18(27)28/h3-8,10-11,15,18H,1-2,9,12,29H2,(H2,30,36)/b8-7+/t15-/m1/s1
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n/an/a 0.700n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
BTK: TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide p...


US Patent US10815213 (2020)


BindingDB Entry DOI: 10.7270/Q2W95D87
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM377830
PNG
(5-amino-3-{4-[(4-chlorophenyl)thio]phenyl}-1-(1-cy...)
Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Sc2ccc(Cl)cc2)cc1)C1CCCN(C1)C#N
Show InChI InChI=1S/C22H21ClN6OS/c23-15-5-9-18(10-6-15)31-17-7-3-14(4-8-17)20-19(22(26)30)21(25)29(27-20)16-2-1-11-28(12-16)13-24/h3-10,16H,1-2,11-12,25H2,(H2,26,30)
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n/an/a 0.740n/an/an/an/an/an/a



Institut Claudius Regaud



Assay Description
TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide peptid...


J Med Chem 48: 287-91 (2005)


BindingDB Entry DOI: 10.7270/Q2P271FD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM377830
PNG
(5-amino-3-{4-[(4-chlorophenyl)thio]phenyl}-1-(1-cy...)
Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Sc2ccc(Cl)cc2)cc1)C1CCCN(C1)C#N
Show InChI InChI=1S/C22H21ClN6OS/c23-15-5-9-18(10-6-15)31-17-7-3-14(4-8-17)20-19(22(26)30)21(25)29(27-20)16-2-1-11-28(12-16)13-24/h3-10,16H,1-2,11-12,25H2,(H2,26,30)
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n/an/a 0.740n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
BTK: TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide p...


US Patent US10815213 (2020)


BindingDB Entry DOI: 10.7270/Q2W95D87
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM377749
PNG
(5-amino-1-(1-cyanopiperidin-3-yl)-3-[4-(2, 5-diflu...)
Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2cc(F)ccc2F)cc1)C1CCCN(C1)C#N
Show InChI InChI=1S/C22H20F2N6O2/c23-14-5-8-17(24)18(10-14)32-16-6-3-13(4-7-16)20-19(22(27)31)21(26)30(28-20)15-2-1-9-29(11-15)12-25/h3-8,10,15H,1-2,9,11,26H2,(H2,27,31)
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n/an/a 0.770n/an/an/an/an/an/a



Institut Claudius Regaud



Assay Description
TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide peptid...


J Med Chem 48: 287-91 (2005)


BindingDB Entry DOI: 10.7270/Q2P271FD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM377749
PNG
(5-amino-1-(1-cyanopiperidin-3-yl)-3-[4-(2, 5-diflu...)
Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2cc(F)ccc2F)cc1)C1CCCN(C1)C#N
Show InChI InChI=1S/C22H20F2N6O2/c23-14-5-8-17(24)18(10-14)32-16-6-3-13(4-7-16)20-19(22(27)31)21(26)30(28-20)15-2-1-9-29(11-15)12-25/h3-8,10,15H,1-2,9,11,26H2,(H2,27,31)
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Pfizer Inc.

US Patent


Assay Description
BTK: TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide p...


US Patent US10815213 (2020)


BindingDB Entry DOI: 10.7270/Q2W95D87
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM377741
PNG
(5-amino-3-[4-(2-chloro-4-fluorophenoxy)phenyl]-1-(...)
Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccc(F)cc2Cl)cc1)C1CCCN(C1)C#N
Show InChI InChI=1S/C22H20ClFN6O2/c23-17-10-14(24)5-8-18(17)32-16-6-3-13(4-7-16)20-19(22(27)31)21(26)30(28-20)15-2-1-9-29(11-15)12-25/h3-8,10,15H,1-2,9,11,26H2,(H2,27,31)
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n/an/a 0.790n/an/an/an/an/an/a



Institut Claudius Regaud



Assay Description
TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide peptid...


J Med Chem 48: 287-91 (2005)


BindingDB Entry DOI: 10.7270/Q2P271FD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM470375
PNG
((R)-5-amino-3-[4-(2-chloro-4-fluorophenoxy)phenyl]...)
Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccc(F)cc2Cl)cc1)[C@@H]1CCCN(C1)C#N |r|
Show InChI InChI=1S/C22H20ClFN6O2/c23-17-10-14(24)5-8-18(17)32-16-6-3-13(4-7-16)20-19(22(27)31)21(26)30(28-20)15-2-1-9-29(11-15)12-25/h3-8,10,15H,1-2,9,11,26H2,(H2,27,31)/t15-/m1/s1
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Pfizer Inc.

US Patent


Assay Description
BTK: TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide p...


US Patent US10815213 (2020)


BindingDB Entry DOI: 10.7270/Q2W95D87
More data for this
Ligand-Target Pair
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