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Compile Data Set for Download or QSAR

Found 9 hits for UniProtKB: P04233   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
CD74-ROS1


(Homo sapiens (Human))
BDBM50018830
PNG
(CHEMBL3286830 | US10543199, Compound PF-06463922 |...)
Show SMILES C[C@H]1Oc2cc(cnc2N)-c2c(CN(C)C(=O)c3ccc(F)cc13)nn(C)c2C#N
Show InChI InChI=1S/C21H19FN6O2/c1-11-15-7-13(22)4-5-14(15)21(29)27(2)10-16-19(17(8-23)28(3)26-16)12-6-18(30-11)20(24)25-9-12/h4-7,9,11H,10H2,1-3H3,(H2,24,25)/t11-/m1/s1
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n/an/a 0.230n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of CD74-ROS1 (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell viability


ACS Med Chem Lett 9: 878-883 (2018)

More data for this
Ligand-Target Pair
CD74-ROS1


(Homo sapiens (Human))
BDBM50306682
PNG
((R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1...)
Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl
Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1
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n/an/a 3.90n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of CD74-ROS1 (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell viability


ACS Med Chem Lett 9: 878-883 (2018)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HLA-DR antigens-associated invariant chain


(Homo sapiens (Human))
BDBM50182092
PNG
(4-(1-(2-hydroxy-3-(5-(methylsulfonyl)-3-(4-(triflu...)
Show SMILES CS(=O)(=O)N1CCc2c(C1)c(nn2CC(O)CN1CCC(CC1)N1C(=O)COc2ccccc12)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C30H34F3N5O5S/c1-44(41,42)36-15-12-25-24(18-36)29(20-6-8-21(9-7-20)30(31,32)33)34-37(25)17-23(39)16-35-13-10-22(11-14-35)38-26-4-2-3-5-27(26)43-19-28(38)40/h2-9,22-23,39H,10-19H2,1H3
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n/an/a 410n/an/an/an/an/an/a



Johnson and Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of MHC2 invariant chain


Bioorg Med Chem Lett 16: 2209-12 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.038
BindingDB Entry DOI: 10.7270/Q2K35T7W
More data for this
Ligand-Target Pair
HLA-DR antigens-associated invariant chain


(Homo sapiens (Human))
BDBM50182108
PNG
(1-(1-(3-(3-(4-bromophenyl)-5-(methylsulfonyl)-4,5,...)
Show SMILES CS(=O)(=O)N1CCc2c(C1)c(nn2CC(O)CN1CCC(CC1)N1C(=O)CCc2cc(Cl)ccc12)-c1ccc(Br)cc1
Show InChI InChI=1S/C30H35BrClN5O4S/c1-42(40,41)35-15-12-28-26(19-35)30(20-2-5-22(31)6-3-20)33-36(28)18-25(38)17-34-13-10-24(11-14-34)37-27-8-7-23(32)16-21(27)4-9-29(37)39/h2-3,5-8,16,24-25,38H,4,9-15,17-19H2,1H3
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n/an/a 750n/an/an/an/an/an/a



Johnson and Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of MHC2 invariant chain


Bioorg Med Chem Lett 16: 2209-12 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.038
BindingDB Entry DOI: 10.7270/Q2K35T7W
More data for this
Ligand-Target Pair
HLA-DR antigens-associated invariant chain


(Homo sapiens (Human))
BDBM50182102
PNG
(4-(1-(3-(5-acetyl-3-(4-(trifluoromethyl)phenyl)-4,...)
Show SMILES CC(=O)N1CCc2c(C1)c(nn2CCCN1CCC(CC1)N1C(=O)COc2ccccc12)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C31H34F3N5O3/c1-21(40)37-18-13-26-25(19-37)30(22-7-9-23(10-8-22)31(32,33)34)35-38(26)15-4-14-36-16-11-24(12-17-36)39-27-5-2-3-6-28(27)42-20-29(39)41/h2-3,5-10,24H,4,11-20H2,1H3
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n/an/a 810n/an/an/an/an/an/a



Johnson and Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of MHC2 invariant chain


Bioorg Med Chem Lett 16: 2209-12 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.038
BindingDB Entry DOI: 10.7270/Q2K35T7W
More data for this
Ligand-Target Pair
HLA-DR antigens-associated invariant chain


(Homo sapiens (Human))
BDBM50182104
PNG
(4-(1-(3-(3-(4-bromophenyl)-5-(methylsulfonyl)-4,5,...)
Show SMILES CS(=O)(=O)N1CCc2c(C1)c(nn2CC(O)CN1CCC(CC1)N1C(=O)COc2cccnc12)-c1ccc(Br)cc1
Show InChI InChI=1S/C28H33BrN6O5S/c1-41(38,39)33-14-10-24-23(17-33)27(19-4-6-20(29)7-5-19)31-34(24)16-22(36)15-32-12-8-21(9-13-32)35-26(37)18-40-25-3-2-11-30-28(25)35/h2-7,11,21-22,36H,8-10,12-18H2,1H3
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n/an/a 900n/an/an/an/an/an/a



Johnson and Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of MHC2 invariant chain


Bioorg Med Chem Lett 16: 2209-12 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.038
BindingDB Entry DOI: 10.7270/Q2K35T7W
More data for this
Ligand-Target Pair
HLA-DR antigens-associated invariant chain


(Homo sapiens (Human))
BDBM50182115
PNG
(1-(1-(2-hydroxy-3-(5-(methylsulfonyl)-3-(4-(triflu...)
Show SMILES CS(=O)(=O)N1CCc2c(C1)c(nn2CC(O)CN1CCC(CC1)N1c2ccccc2COCC1=O)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C31H36F3N5O5S/c1-45(42,43)37-15-12-28-26(18-37)30(21-6-8-23(9-7-21)31(32,33)34)35-38(28)17-25(40)16-36-13-10-24(11-14-36)39-27-5-3-2-4-22(27)19-44-20-29(39)41/h2-9,24-25,40H,10-20H2,1H3
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n/an/a 930n/an/an/an/an/an/a



Johnson and Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of MHC2 invariant chain


Bioorg Med Chem Lett 16: 2209-12 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.038
BindingDB Entry DOI: 10.7270/Q2K35T7W
More data for this
Ligand-Target Pair
HLA-DR antigens-associated invariant chain


(Homo sapiens (Human))
BDBM50182110
PNG
(4-(1-(3-(5-(methylsulfonyl)-3-(4-(trifluoromethyl)...)
Show SMILES CS(=O)(=O)N1CCc2c(C1)c(nn2CCCN1CCC(CC1)N1C(=O)COc2ccccc12)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C30H34F3N5O4S/c1-43(40,41)36-18-13-25-24(19-36)29(21-7-9-22(10-8-21)30(31,32)33)34-37(25)15-4-14-35-16-11-23(12-17-35)38-26-5-2-3-6-27(26)42-20-28(38)39/h2-3,5-10,23H,4,11-20H2,1H3
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n/an/a 950n/an/an/an/an/an/a



Johnson and Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of MHC2 invariant chain


Bioorg Med Chem Lett 16: 2209-12 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.038
BindingDB Entry DOI: 10.7270/Q2K35T7W
More data for this
Ligand-Target Pair
HLA-DR antigens-associated invariant chain


(Homo sapiens (Human))
BDBM50182113
PNG
(6-chloro-1-(1-(2-hydroxy-3-(5-(methylsulfonyl)-3-(...)
Show SMILES CS(=O)(=O)N1CCc2c(C1)c(nn2CC(O)CN1CCC(CC1)N1C(=O)CCc2cc(Cl)ccc12)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C31H35ClF3N5O4S/c1-45(43,44)38-15-12-28-26(19-38)30(20-2-5-22(6-3-20)31(33,34)35)36-39(28)18-25(41)17-37-13-10-24(11-14-37)40-27-8-7-23(32)16-21(27)4-9-29(40)42/h2-3,5-8,16,24-25,41H,4,9-15,17-19H2,1H3
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n/an/a 980n/an/an/an/an/an/a



Johnson and Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of MHC2 invariant chain


Bioorg Med Chem Lett 16: 2209-12 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.038
BindingDB Entry DOI: 10.7270/Q2K35T7W
More data for this
Ligand-Target Pair