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Compile Data Set for Download or QSAR

Found 1075 hits with Last Name = 'yu' and Initial = 'pb'   
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
Activin receptor type-1


(Mus musculus)
BDBM50262079
PNG
(4-(6-(4-(piperazin-1-yl)phenyl)pyrazolo[1,5-a]pyri...)
Show SMILES C1CN(CCN1)c1ccc(cc1)-c1cnc2c(cnn2c1)-c1ccnc2ccccc12
Show InChI InChI=1S/C25H22N6/c1-2-4-24-22(3-1)21(9-10-27-24)23-16-29-31-17-19(15-28-25(23)31)18-5-7-20(8-6-18)30-13-11-26-12-14-30/h1-10,15-17,26H,11-14H2
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n/an/a 0.670n/an/an/an/an/an/a



Massachusetts Institute of Technology





ACS Chem Biol 8: 1291-302 (2013)


Article DOI: 10.1021/cb300655w
BindingDB Entry DOI: 10.7270/Q2ZW1JKW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Activin receptor type-1


(Homo sapiens (Human))
BDBM603776
PNG
(US11654147, Compound 213)
Show SMILES CS(=O)(=O)c1cccc(c1)-c1cnn2cc(cnc12)N1CCN(CC1)C1CCNCC1
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n/an/a<1n/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q27085CT
More data for this
Ligand-Target Pair
Activin receptor type-1


(Mus musculus)
BDBM102619
PNG
(K02288a | US10688093, Compound 382_0087_0284 | US1...)
Show SMILES COc1cc(cc(OC)c1OC)-c1cc(cnc1N)-c1cccc(O)c1
Show InChI InChI=1S/C20H20N2O4/c1-24-17-9-13(10-18(25-2)19(17)26-3)16-8-14(11-22-20(16)21)12-5-4-6-15(23)7-12/h4-11,23H,1-3H3,(H2,21,22)
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n/an/a 1.20n/an/an/an/an/an/a



Massachusetts Institute of Technology





ACS Chem Biol 8: 1291-302 (2013)


Article DOI: 10.1021/cb300655w
BindingDB Entry DOI: 10.7270/Q2ZW1JKW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Activin receptor type-1


(Mus musculus)
BDBM102618
PNG
(LDN-212854)
Show SMILES C1CN(CCN1)c1ccc(cc1)-c1cnc2c(cnn2c1)-c1cccc2ncccc12
Show InChI InChI=1S/C25H22N6/c1-3-21(22-4-2-10-27-24(22)5-1)23-16-29-31-17-19(15-28-25(23)31)18-6-8-20(9-7-18)30-13-11-26-12-14-30/h1-10,15-17,26H,11-14H2
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n/an/a 1.30n/an/an/an/an/an/a



Massachusetts Institute of Technology





ACS Chem Biol 8: 1291-302 (2013)


Article DOI: 10.1021/cb300655w
BindingDB Entry DOI: 10.7270/Q2ZW1JKW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase receptor R3


(Mus musculus)
BDBM50262079
PNG
(4-(6-(4-(piperazin-1-yl)phenyl)pyrazolo[1,5-a]pyri...)
Show SMILES C1CN(CCN1)c1ccc(cc1)-c1cnc2c(cnn2c1)-c1ccnc2ccccc12
Show InChI InChI=1S/C25H22N6/c1-2-4-24-22(3-1)21(9-10-27-24)23-16-29-31-17-19(15-28-25(23)31)18-5-7-20(8-6-18)30-13-11-26-12-14-30/h1-10,15-17,26H,11-14H2
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n/an/a 1.48n/an/an/an/an/an/a



Massachusetts Institute of Technology





ACS Chem Biol 8: 1291-302 (2013)


Article DOI: 10.1021/cb300655w
BindingDB Entry DOI: 10.7270/Q2ZW1JKW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Activin receptor type-1


(Homo sapiens (Human))
BDBM603863
PNG
(US11654147, Compound 313 | US11654147, Compound 33...)
Show SMILES CN1CCN(CC1)C1CN(C1)c1cnc2c(cnn2c1)-c1ccncc1
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n/an/a 2n/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q27085CT
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase receptor R3


(Mus musculus)
BDBM102618
PNG
(LDN-212854)
Show SMILES C1CN(CCN1)c1ccc(cc1)-c1cnc2c(cnn2c1)-c1cccc2ncccc12
Show InChI InChI=1S/C25H22N6/c1-3-21(22-4-2-10-27-24(22)5-1)23-16-29-31-17-19(15-28-25(23)31)18-6-8-20(9-7-18)30-13-11-26-12-14-30/h1-10,15-17,26H,11-14H2
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n/an/a 2.40n/an/an/an/an/an/a



Massachusetts Institute of Technology





ACS Chem Biol 8: 1291-302 (2013)


Article DOI: 10.1021/cb300655w
BindingDB Entry DOI: 10.7270/Q2ZW1JKW
More data for this
Ligand-Target Pair
Activin receptor type-1


(Homo sapiens (Human))
BDBM603862
PNG
(US11654147, Compound 312 | US11654147, Compound 33...)
Show SMILES CN1CCN(CC1)C1CN(C1)c1cnc2c(cnn2c1)-c1cc(C)cc2ccc(F)cc12
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n/an/a 3n/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q27085CT
More data for this
Ligand-Target Pair
Activin receptor type-1


(Homo sapiens (Human))
BDBM603850
PNG
(US11654147, Compound 298)
Show SMILES CN1CC2(C1)CN(C2)c1cnc2c(cnn2c1)-c1cc(C)nc2ccccc12
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TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q27085CT
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase receptor R3


(Mus musculus)
BDBM102619
PNG
(K02288a | US10688093, Compound 382_0087_0284 | US1...)
Show SMILES COc1cc(cc(OC)c1OC)-c1cc(cnc1N)-c1cccc(O)c1
Show InChI InChI=1S/C20H20N2O4/c1-24-17-9-13(10-18(25-2)19(17)26-3)16-8-14(11-22-20(16)21)12-5-4-6-15(23)7-12/h4-11,23H,1-3H3,(H2,21,22)
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n/an/a 3.65n/an/an/an/an/an/a



Massachusetts Institute of Technology





ACS Chem Biol 8: 1291-302 (2013)


Article DOI: 10.1021/cb300655w
BindingDB Entry DOI: 10.7270/Q2ZW1JKW
More data for this
Ligand-Target Pair
Activin receptor type-1


(Homo sapiens (Human))
BDBM603851
PNG
(US11654147, Compound 299 | US11654147, Compound 30...)
Show SMILES COc1cc2c(ccnc2cc1F)-c1cnn2cc(cnc12)N1CC(C1)OCCN(C)C
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TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q27085CT
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase receptor R3


(Homo sapiens (Human))
BDBM111123
PNG
(US10017516, Compound 2 | US9682983, 2)
Show SMILES C[C@H]1CNC[C@@H](C)N1c1ccc(cc1)-c1cnc2c(cnn2c1)-c1ccnc2ccccc12 |r|
Show InChI InChI=1S/C27H26N6/c1-18-13-28-14-19(2)33(18)22-9-7-20(8-10-22)21-15-30-27-25(16-31-32(27)17-21)23-11-12-29-26-6-4-3-5-24(23)26/h3-12,15-19,28H,13-14H2,1-2H3/t18-,19+
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n/an/a 4n/an/an/an/an/an/a



The Brigham and Women's Hospital, Inc.

US Patent


Assay Description
Compounds were assessed in ALK1-6 enzymatic assays. Specifically, compounds were assayed using LANCE® Ultra ULight technology (Perkin Elmer) against ...


US Patent US10017516 (2018)


BindingDB Entry DOI: 10.7270/Q20P12CN
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase receptor R3


(Homo sapiens (Human))
BDBM143311
PNG
(US10017516, Compound 11 | US9682983, 11)
Show SMILES C[C@H]1CNC[C@@H](C)N1c1ccc(cc1)-c1cnc2c(cnn2c1)-c1cc(C)nc2ccccc12 |r|
Show InChI InChI=1S/C28H28N6/c1-18-12-25(24-6-4-5-7-27(24)32-18)26-16-31-33-17-22(15-30-28(26)33)21-8-10-23(11-9-21)34-19(2)13-29-14-20(34)3/h4-12,15-17,19-20,29H,13-14H2,1-3H3/t19-,20+
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n/an/a 4n/an/an/an/an/an/a



The Brigham and Women's Hospital, Inc.

US Patent


Assay Description
Compounds were assessed in ALK1-6 enzymatic assays. Specifically, compounds were assayed using LANCE® Ultra ULight technology (Perkin Elmer) against ...


US Patent US10017516 (2018)


BindingDB Entry DOI: 10.7270/Q20P12CN
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase receptor R3


(Homo sapiens (Human))
BDBM143311
PNG
(US10017516, Compound 11 | US9682983, 11)
Show SMILES C[C@H]1CNC[C@@H](C)N1c1ccc(cc1)-c1cnc2c(cnn2c1)-c1cc(C)nc2ccccc12 |r|
Show InChI InChI=1S/C28H28N6/c1-18-12-25(24-6-4-5-7-27(24)32-18)26-16-31-33-17-22(15-30-28(26)33)21-8-10-23(11-9-21)34-19(2)13-29-14-20(34)3/h4-12,15-17,19-20,29H,13-14H2,1-3H3/t19-,20+
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n/an/a 4n/an/an/an/a7.5n/a



The Brigham and Women's Hospital, Inc.; Dept. of Health and Human Services, National Institutes of Health

US Patent


Assay Description
Specifically, compounds were assayed using LANCE® Ultra ULight¿ technology (Perkin Elmer) against human ALK1-6 enzymes (ALK1: Life Technologies, ALK2...


US Patent US9682983 (2017)


BindingDB Entry DOI: 10.7270/Q28S4N3R
More data for this
Ligand-Target Pair
Activin receptor type-1


(Mus musculus)
BDBM50056508
PNG
(CHEMBL3341945)
Show SMILES COc1cc(cc(OC)c1OC)-c1cc(cnc1N)-c1ccc(cc1)N1CCNCC1
Show InChI InChI=1S/C24H28N4O3/c1-29-21-13-17(14-22(30-2)23(21)31-3)20-12-18(15-27-24(20)25)16-4-6-19(7-5-16)28-10-8-26-9-11-28/h4-7,12-15,26H,8-11H2,1-3H3,(H2,25,27)
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n/an/a 4n/an/an/an/an/an/a



Massachusetts Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of BMP6-induced BMP receptor type 1 ALK2 in mouse C2C12 cells after 30 mins by luciferase reporter gene assay


J Med Chem 57: 7900-15 (2014)


Article DOI: 10.1021/jm501177w
BindingDB Entry DOI: 10.7270/Q2PK0HS6
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase receptor R3


(Homo sapiens (Human))
BDBM161920
PNG
(US10017516, Compound 53 | US9682983, 52 | US968298...)
Show SMILES C[C@H]1CNC[C@@H](C)N1c1ccc(cc1)-c1cnc2c(cnn2c1)-c1cccc2ncccc12 |r|
Show InChI InChI=1S/C27H26N6/c1-18-13-28-14-19(2)33(18)22-10-8-20(9-11-22)21-15-30-27-25(16-31-32(27)17-21)23-5-3-7-26-24(23)6-4-12-29-26/h3-12,15-19,28H,13-14H2,1-2H3/t18-,19+
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n/an/a 4n/an/an/an/a7.5n/a



The Brigham and Women's Hospital, Inc.; Dept. of Health and Human Services, National Institutes of Health

US Patent


Assay Description
Specifically, compounds were assayed using LANCE® Ultra ULight¿ technology (Perkin Elmer) against human ALK1-6 enzymes (ALK1: Life Technologies, ALK2...


US Patent US9682983 (2017)


BindingDB Entry DOI: 10.7270/Q28S4N3R
More data for this
Ligand-Target Pair
Bone morphogenetic protein 4


(Homo sapiens (Human))
BDBM50262079
PNG
(4-(6-(4-(piperazin-1-yl)phenyl)pyrazolo[1,5-a]pyri...)
Show SMILES C1CN(CCN1)c1ccc(cc1)-c1cnc2c(cnn2c1)-c1ccnc2ccccc12
Show InChI InChI=1S/C25H22N6/c1-2-4-24-22(3-1)21(9-10-27-24)23-16-29-31-17-19(15-28-25(23)31)18-5-7-20(8-6-18)30-13-11-26-12-14-30/h1-10,15-17,26H,11-14H2
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n/an/a 4.90n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of BMP4 (unknown origin)-induced phosphorylation of SMAD 1/5/8 by cytoblot cellular ELISA


Bioorg Med Chem Lett 18: 4388-92 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.052
BindingDB Entry DOI: 10.7270/Q2BR8S0V
More data for this
Ligand-Target Pair
Activin receptor type-1


(Homo sapiens (Human))
BDBM603695
PNG
(US11654147, Compound 8)
Show SMILES CN1CCN(CC1)C1CCN(CC1)c1cnc2c(cnn2c1)-c1cc(C)nc2ccccc12
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n/an/a 5n/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q27085CT
More data for this
Ligand-Target Pair
Bone morphogenetic protein 4


(Homo sapiens (Human))
BDBM50262178
PNG
(4-(6-(4-(piperazin-1-yl)phenyl)H-pyrazolo[1,5-a]py...)
Show SMILES C1CN(CCN1)c1ccc(cc1)-c1ccc2c(cnn2c1)-c1ccnc2ccccc12
Show InChI InChI=1S/C26H23N5/c1-2-4-25-23(3-1)22(11-12-28-25)24-17-29-31-18-20(7-10-26(24)31)19-5-8-21(9-6-19)30-15-13-27-14-16-30/h1-12,17-18,27H,13-16H2
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n/an/a 5n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of BMP4 (unknown origin)-induced phosphorylation of SMAD 1/5/8 by cytoblot cellular ELISA


Bioorg Med Chem Lett 18: 4388-92 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.052
BindingDB Entry DOI: 10.7270/Q2BR8S0V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase receptor R3


(Homo sapiens (Human))
BDBM111123
PNG
(US10017516, Compound 2 | US9682983, 2)
Show SMILES C[C@H]1CNC[C@@H](C)N1c1ccc(cc1)-c1cnc2c(cnn2c1)-c1ccnc2ccccc12 |r|
Show InChI InChI=1S/C27H26N6/c1-18-13-28-14-19(2)33(18)22-9-7-20(8-10-22)21-15-30-27-25(16-31-32(27)17-21)23-11-12-29-26-6-4-3-5-24(23)26/h3-12,15-19,28H,13-14H2,1-2H3/t18-,19+
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n/an/a 5.80n/an/an/an/a7.5n/a



The Brigham and Women's Hospital, Inc.; Dept. of Health and Human Services, National Institutes of Health

US Patent


Assay Description
Specifically, compounds were assayed using LANCE® Ultra ULight¿ technology (Perkin Elmer) against human ALK1-6 enzymes (ALK1: Life Technologies, ALK2...


US Patent US9682983 (2017)


BindingDB Entry DOI: 10.7270/Q28S4N3R
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase receptor R3


(Homo sapiens (Human))
BDBM111123
PNG
(US10017516, Compound 2 | US9682983, 2)
Show SMILES C[C@H]1CNC[C@@H](C)N1c1ccc(cc1)-c1cnc2c(cnn2c1)-c1ccnc2ccccc12 |r|
Show InChI InChI=1S/C27H26N6/c1-18-13-28-14-19(2)33(18)22-9-7-20(8-10-22)21-15-30-27-25(16-31-32(27)17-21)23-11-12-29-26-6-4-3-5-24(23)26/h3-12,15-19,28H,13-14H2,1-2H3/t18-,19+
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n/an/a 5.80n/an/an/an/an/an/a



The Brigham and Women's Hospital, Inc.

US Patent


Assay Description
Compounds were assessed in ALK1-6 enzymatic assays. Specifically, compounds were assayed using LANCE® Ultra ULight technology (Perkin Elmer) against ...


US Patent US10017516 (2018)


BindingDB Entry DOI: 10.7270/Q20P12CN
More data for this
Ligand-Target Pair
Activin receptor type-1


(Homo sapiens (Human))
BDBM50056506
PNG
(CHEMBL3341943 | US10688093, Compound 382_0087_6488...)
Show SMILES COc1cc(cc(OC)c1OC)-c1cc(cnc1N)-c1cccc(NS(C)(=O)=O)c1
Show InChI InChI=1S/C21H23N3O5S/c1-27-18-10-14(11-19(28-2)20(18)29-3)17-9-15(12-23-21(17)22)13-6-5-7-16(8-13)24-30(4,25)26/h5-12,24H,1-4H3,(H2,22,23)
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n/an/a 6n/an/an/an/an/an/a



Massachusetts Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human recombinant human ALK2 kinase after 45 mins by liquid scintillation counting in presence of ATP [gamma-32P]


J Med Chem 57: 7900-15 (2014)


Article DOI: 10.1021/jm501177w
BindingDB Entry DOI: 10.7270/Q2PK0HS6
More data for this
Ligand-Target Pair
Activin receptor type-1


(Homo sapiens (Human))
BDBM603784
PNG
(US11654147, Compound 221)
Show SMILES COc1ccc2nccc(-c3cnn4cc(cnc34)N3CC(C3)N3CCN(C)CC3)c2c1
PDB

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Citation and Details

BindingDB Entry DOI: 10.7270/Q27085CT
More data for this
Ligand-Target Pair
Activin receptor type-1


(Homo sapiens (Human))
BDBM603845
PNG
(US11654147, Compound 293)
Show SMILES CN1CC2(C1)CCN(CC2)c1cnc2c(cnn2c1)-c1cc(C)nc2ccccc12
PDB

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Citation and Details

BindingDB Entry DOI: 10.7270/Q27085CT
More data for this
Ligand-Target Pair
Activin receptor type-1


(Mus musculus)
BDBM50056507
PNG
(CHEMBL3341944)
Show SMILES COc1cc(cc(OC)c1OC)-c1cc(cnc1N)-c1cccc(c1)N1CCNCC1
Show InChI InChI=1S/C24H28N4O3/c1-29-21-13-17(14-22(30-2)23(21)31-3)20-12-18(15-27-24(20)25)16-5-4-6-19(11-16)28-9-7-26-8-10-28/h4-6,11-15,26H,7-10H2,1-3H3,(H2,25,27)
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n/an/a 6n/an/an/an/an/an/a



Massachusetts Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of BMP6-induced BMP receptor type 1 ALK2 in mouse C2C12 cells after 30 mins by luciferase reporter gene assay


J Med Chem 57: 7900-15 (2014)


Article DOI: 10.1021/jm501177w
BindingDB Entry DOI: 10.7270/Q2PK0HS6
More data for this
Ligand-Target Pair
Activin receptor type-1


(Homo sapiens (Human))
BDBM603798
PNG
(US11654147, Compound 237 | US11654147, Compound 24...)
Show SMILES CN1CCN(CC1)C1CCN(CC1)c1cnc2c(cnn2c1)-c1cc(nc2ccccc12)C#N
PDB

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Citation and Details

BindingDB Entry DOI: 10.7270/Q27085CT
More data for this
Ligand-Target Pair
Bone morphogenetic protein receptor type-1A


(Homo sapiens (Human))
BDBM161920
PNG
(US10017516, Compound 53 | US9682983, 52 | US968298...)
Show SMILES C[C@H]1CNC[C@@H](C)N1c1ccc(cc1)-c1cnc2c(cnn2c1)-c1cccc2ncccc12 |r|
Show InChI InChI=1S/C27H26N6/c1-18-13-28-14-19(2)33(18)22-10-8-20(9-11-22)21-15-30-27-25(16-31-32(27)17-21)23-5-3-7-26-24(23)6-4-12-29-26/h3-12,15-19,28H,13-14H2,1-2H3/t18-,19+
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n/an/a 6.5n/an/an/an/a7.5n/a



The Brigham and Women's Hospital, Inc.; Dept. of Health and Human Services, National Institutes of Health

US Patent


Assay Description
Specifically, compounds were assayed using LANCE® Ultra ULight¿ technology (Perkin Elmer) against human ALK1-6 enzymes (ALK1: Life Technologies, ALK2...


US Patent US9682983 (2017)


BindingDB Entry DOI: 10.7270/Q28S4N3R
More data for this
Ligand-Target Pair
Bone morphogenetic protein receptor type-1A


(Homo sapiens (Human))
BDBM111123
PNG
(US10017516, Compound 2 | US9682983, 2)
Show SMILES C[C@H]1CNC[C@@H](C)N1c1ccc(cc1)-c1cnc2c(cnn2c1)-c1ccnc2ccccc12 |r|
Show InChI InChI=1S/C27H26N6/c1-18-13-28-14-19(2)33(18)22-9-7-20(8-10-22)21-15-30-27-25(16-31-32(27)17-21)23-11-12-29-26-6-4-3-5-24(23)26/h3-12,15-19,28H,13-14H2,1-2H3/t18-,19+
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n/an/a 6.5n/an/an/an/an/an/a



The Brigham and Women's Hospital, Inc.

US Patent


Assay Description
Compounds were assessed in ALK1-6 enzymatic assays. Specifically, compounds were assayed using LANCE® Ultra ULight technology (Perkin Elmer) against ...


US Patent US10017516 (2018)


BindingDB Entry DOI: 10.7270/Q20P12CN
More data for this
Ligand-Target Pair
Activin receptor type-1


(Homo sapiens (Human))
BDBM603716
PNG
(US11654147, Compound 27)
Show SMILES Cc1cc(-c2cnn3cc(cnc23)N2CCN(CC2)c2ccncc2)c2ccccc2n1
PDB

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Citation and Details

BindingDB Entry DOI: 10.7270/Q27085CT
More data for this
Ligand-Target Pair
Bone morphogenetic protein receptor type-1A


(Homo sapiens (Human))
BDBM111123
PNG
(US10017516, Compound 2 | US9682983, 2)
Show SMILES C[C@H]1CNC[C@@H](C)N1c1ccc(cc1)-c1cnc2c(cnn2c1)-c1ccnc2ccccc12 |r|
Show InChI InChI=1S/C27H26N6/c1-18-13-28-14-19(2)33(18)22-9-7-20(8-10-22)21-15-30-27-25(16-31-32(27)17-21)23-11-12-29-26-6-4-3-5-24(23)26/h3-12,15-19,28H,13-14H2,1-2H3/t18-,19+
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n/an/a 7n/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of ALK3 (unknown origin) using Ulight topo IIa (Thr 1342) peptide as substrate preincubated for 10 mins followed by substrate addition and...


Bioorg Med Chem Lett 28: 3356-3362 (2018)


Article DOI: 10.1016/j.bmcl.2018.09.006
BindingDB Entry DOI: 10.7270/Q2NZ8BBT
More data for this
Ligand-Target Pair
Activin receptor type-1


(Homo sapiens (Human))
BDBM143311
PNG
(US10017516, Compound 11 | US9682983, 11)
Show SMILES C[C@H]1CNC[C@@H](C)N1c1ccc(cc1)-c1cnc2c(cnn2c1)-c1cc(C)nc2ccccc12 |r|
Show InChI InChI=1S/C28H28N6/c1-18-12-25(24-6-4-5-7-27(24)32-18)26-16-31-33-17-22(15-30-28(26)33)21-8-10-23(11-9-21)34-19(2)13-29-14-20(34)3/h4-12,15-17,19-20,29H,13-14H2,1-3H3/t19-,20+
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n/an/a 7.70n/an/an/an/an/an/a



The Brigham and Women's Hospital, Inc.

US Patent


Assay Description
Compounds were assessed in ALK1-6 enzymatic assays. Specifically, compounds were assayed using LANCE® Ultra ULight technology (Perkin Elmer) against ...


US Patent US10017516 (2018)


BindingDB Entry DOI: 10.7270/Q20P12CN
More data for this
Ligand-Target Pair
Activin receptor type-1


(Homo sapiens (Human))
BDBM143311
PNG
(US10017516, Compound 11 | US9682983, 11)
Show SMILES C[C@H]1CNC[C@@H](C)N1c1ccc(cc1)-c1cnc2c(cnn2c1)-c1cc(C)nc2ccccc12 |r|
Show InChI InChI=1S/C28H28N6/c1-18-12-25(24-6-4-5-7-27(24)32-18)26-16-31-33-17-22(15-30-28(26)33)21-8-10-23(11-9-21)34-19(2)13-29-14-20(34)3/h4-12,15-17,19-20,29H,13-14H2,1-3H3/t19-,20+
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n/an/a 7.70n/an/an/an/a7.5n/a



The Brigham and Women's Hospital, Inc.; Dept. of Health and Human Services, National Institutes of Health

US Patent


Assay Description
Specifically, compounds were assayed using LANCE® Ultra ULight¿ technology (Perkin Elmer) against human ALK1-6 enzymes (ALK1: Life Technologies, ALK2...


US Patent US9682983 (2017)


BindingDB Entry DOI: 10.7270/Q28S4N3R
More data for this
Ligand-Target Pair
Activin receptor type-1


(Homo sapiens (Human))
BDBM603705
PNG
(US11654147, Compound 16)
Show SMILES COc1cc2c(ccnc2cc1F)-c1cnn2cc(cnc12)N1CCC(CC1)N1CCOCC1
PDB

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Citation and Details

BindingDB Entry DOI: 10.7270/Q27085CT
More data for this
Ligand-Target Pair
Activin receptor type-1


(Homo sapiens (Human))
BDBM603709
PNG
(US11654147, Compound 20)
Show SMILES COc1ccc2nccc(-c3cnn4cc(cnc34)N3CCC(CC3)N3CCN(C)CC3)c2c1
PDB

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Citation and Details

BindingDB Entry DOI: 10.7270/Q27085CT
More data for this
Ligand-Target Pair
Activin receptor type-1


(Homo sapiens (Human))
BDBM603757
PNG
(US11654147, Compound 194 | US11654147, Compound 30...)
Show SMILES Cc1cc(-c2cnn3cc(cnc23)N2CC(C2)N2CCOCC2)c2ccccc2n1
PDB

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Citation and Details

BindingDB Entry DOI: 10.7270/Q27085CT
More data for this
Ligand-Target Pair
Activin receptor type-1


(Homo sapiens (Human))
BDBM161920
PNG
(US10017516, Compound 53 | US9682983, 52 | US968298...)
Show SMILES C[C@H]1CNC[C@@H](C)N1c1ccc(cc1)-c1cnc2c(cnn2c1)-c1cccc2ncccc12 |r|
Show InChI InChI=1S/C27H26N6/c1-18-13-28-14-19(2)33(18)22-10-8-20(9-11-22)21-15-30-27-25(16-31-32(27)17-21)23-5-3-7-26-24(23)6-4-12-29-26/h3-12,15-19,28H,13-14H2,1-2H3/t18-,19+
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n/an/a 8n/an/an/an/a7.5n/a



The Brigham and Women's Hospital, Inc.; Dept. of Health and Human Services, National Institutes of Health

US Patent


Assay Description
Specifically, compounds were assayed using LANCE® Ultra ULight¿ technology (Perkin Elmer) against human ALK1-6 enzymes (ALK1: Life Technologies, ALK2...


US Patent US9682983 (2017)


BindingDB Entry DOI: 10.7270/Q28S4N3R
More data for this
Ligand-Target Pair
Activin receptor type-1


(Homo sapiens (Human))
BDBM603864
PNG
(US11654147, Compound 314)
Show SMILES COc1cc(F)c2nccc(-c3cnn4cc(cnc34)N3CC(C3)N3CCN(C)CC3)c2c1
PDB

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Citation and Details

BindingDB Entry DOI: 10.7270/Q27085CT
More data for this
Ligand-Target Pair
Activin receptor type-1


(Homo sapiens (Human))
BDBM161920
PNG
(US10017516, Compound 53 | US9682983, 52 | US968298...)
Show SMILES C[C@H]1CNC[C@@H](C)N1c1ccc(cc1)-c1cnc2c(cnn2c1)-c1cccc2ncccc12 |r|
Show InChI InChI=1S/C27H26N6/c1-18-13-28-14-19(2)33(18)22-10-8-20(9-11-22)21-15-30-27-25(16-31-32(27)17-21)23-5-3-7-26-24(23)6-4-12-29-26/h3-12,15-19,28H,13-14H2,1-2H3/t18-,19+
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n/an/a 8n/an/an/an/an/an/a



The Brigham and Women's Hospital, Inc.

US Patent


Assay Description
Compounds were assessed in ALK1-6 enzymatic assays. Specifically, compounds were assayed using LANCE® Ultra ULight technology (Perkin Elmer) against ...


US Patent US10017516 (2018)


BindingDB Entry DOI: 10.7270/Q20P12CN
More data for this
Ligand-Target Pair
Activin receptor type-1


(Homo sapiens (Human))
BDBM161920
PNG
(US10017516, Compound 53 | US9682983, 52 | US968298...)
Show SMILES C[C@H]1CNC[C@@H](C)N1c1ccc(cc1)-c1cnc2c(cnn2c1)-c1cccc2ncccc12 |r|
Show InChI InChI=1S/C27H26N6/c1-18-13-28-14-19(2)33(18)22-10-8-20(9-11-22)21-15-30-27-25(16-31-32(27)17-21)23-5-3-7-26-24(23)6-4-12-29-26/h3-12,15-19,28H,13-14H2,1-2H3/t18-,19+
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n/an/a 8.60n/an/an/an/a7.5n/a



The Brigham and Women's Hospital, Inc.; Dept. of Health and Human Services, National Institutes of Health

US Patent


Assay Description
Specifically, compounds were assayed using LANCE® Ultra ULight¿ technology (Perkin Elmer) against human ALK1-6 enzymes (ALK1: Life Technologies, ALK2...


US Patent US9682983 (2017)


BindingDB Entry DOI: 10.7270/Q28S4N3R
More data for this
Ligand-Target Pair
Activin receptor type-1


(Homo sapiens (Human))
BDBM111123
PNG
(US10017516, Compound 2 | US9682983, 2)
Show SMILES C[C@H]1CNC[C@@H](C)N1c1ccc(cc1)-c1cnc2c(cnn2c1)-c1ccnc2ccccc12 |r|
Show InChI InChI=1S/C27H26N6/c1-18-13-28-14-19(2)33(18)22-9-7-20(8-10-22)21-15-30-27-25(16-31-32(27)17-21)23-11-12-29-26-6-4-3-5-24(23)26/h3-12,15-19,28H,13-14H2,1-2H3/t18-,19+
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n/an/a 8.60n/an/an/an/an/an/a



The Brigham and Women's Hospital, Inc.

US Patent


Assay Description
Compounds were assessed in ALK1-6 enzymatic assays. Specifically, compounds were assayed using LANCE® Ultra ULight technology (Perkin Elmer) against ...


US Patent US10017516 (2018)


BindingDB Entry DOI: 10.7270/Q20P12CN
More data for this
Ligand-Target Pair
Activin receptor type-1


(Homo sapiens (Human))
BDBM603725
PNG
(US11654147, Compound 42)
Show SMILES COc1cc2c(ccnc2cc1F)-c1cnn2cc(cnc12)N1CCC(CC1)N1CCCN(C)CC1
PDB

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Citation and Details

BindingDB Entry DOI: 10.7270/Q27085CT
More data for this
Ligand-Target Pair
Activin receptor type-1


(Homo sapiens (Human))
BDBM603735
PNG
(US11654147, Compound 53)
Show SMILES COc1cc2c(ccnc2cc1F)-c1cnn2cc(cnc12)N1CCC(CC1)N1CC2CCC(C1)N2C
PDB

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Citation and Details

BindingDB Entry DOI: 10.7270/Q27085CT
More data for this
Ligand-Target Pair
Activin receptor type-1


(Homo sapiens (Human))
BDBM603737
PNG
(US11654147, Compound 55)
Show SMILES COc1cc2c(ccnc2cc1F)-c1cnn2cc(cnc12)N1CCC(CC1)N1C[C@H]2C[C@@H]1CN2C |r|
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Citation and Details

BindingDB Entry DOI: 10.7270/Q27085CT
More data for this
Ligand-Target Pair
Activin receptor type-1


(Homo sapiens (Human))
BDBM111123
PNG
(US10017516, Compound 2 | US9682983, 2)
Show SMILES C[C@H]1CNC[C@@H](C)N1c1ccc(cc1)-c1cnc2c(cnn2c1)-c1ccnc2ccccc12 |r|
Show InChI InChI=1S/C27H26N6/c1-18-13-28-14-19(2)33(18)22-9-7-20(8-10-22)21-15-30-27-25(16-31-32(27)17-21)23-11-12-29-26-6-4-3-5-24(23)26/h3-12,15-19,28H,13-14H2,1-2H3/t18-,19+
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National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of ALK2 (unknown origin) using Ulight topo IIa (Thr 1342) peptide as substrate preincubated for 10 mins followed by substrate addition and...


Bioorg Med Chem Lett 28: 3356-3362 (2018)


Article DOI: 10.1016/j.bmcl.2018.09.006
BindingDB Entry DOI: 10.7270/Q2NZ8BBT
More data for this
Ligand-Target Pair
Activin receptor type-1


(Homo sapiens (Human))
BDBM50466183
PNG
(CHEMBL4283638)
Show SMILES CC(N1CCCC1)c1ccc(cc1)-c1cnc2c(cnn2c1)-c1ccc(c2ccccc12)S(N)(=O)=O
Show InChI InChI=1S/C28H27N5O2S/c1-19(32-14-4-5-15-32)20-8-10-21(11-9-20)22-16-30-28-26(17-31-33(28)18-22)24-12-13-27(36(29,34)35)25-7-3-2-6-23(24)25/h2-3,6-13,16-19H,4-5,14-15H2,1H3,(H2,29,34,35)
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n/an/a 9n/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of ALK2 (unknown origin) using Ulight topo IIa (Thr 1342) peptide as substrate preincubated for 10 mins followed by substrate addition and...


Bioorg Med Chem Lett 28: 3356-3362 (2018)


Article DOI: 10.1016/j.bmcl.2018.09.006
BindingDB Entry DOI: 10.7270/Q2NZ8BBT
More data for this
Ligand-Target Pair
Activin receptor type-1


(Homo sapiens (Human))
BDBM603861
PNG
(US11654147, Compound 311 | US11654147, Compound 33...)
Show SMILES CN1CCN(CC1)C1CN(C1)c1cnc2c(cnn2c1)-c1cc(C)nc2c(F)cc(F)cc12
PDB

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Citation and Details

BindingDB Entry DOI: 10.7270/Q27085CT
More data for this
Ligand-Target Pair
Bone morphogenetic protein receptor type-1A


(Homo sapiens (Human))
BDBM111123
PNG
(US10017516, Compound 2 | US9682983, 2)
Show SMILES C[C@H]1CNC[C@@H](C)N1c1ccc(cc1)-c1cnc2c(cnn2c1)-c1ccnc2ccccc12 |r|
Show InChI InChI=1S/C27H26N6/c1-18-13-28-14-19(2)33(18)22-9-7-20(8-10-22)21-15-30-27-25(16-31-32(27)17-21)23-11-12-29-26-6-4-3-5-24(23)26/h3-12,15-19,28H,13-14H2,1-2H3/t18-,19+
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n/an/a 9.10n/an/an/an/an/an/a



The Brigham and Women's Hospital, Inc.

US Patent


Assay Description
Compounds were assessed in ALK1-6 enzymatic assays. Specifically, compounds were assayed using LANCE® Ultra ULight technology (Perkin Elmer) against ...


US Patent US10017516 (2018)


BindingDB Entry DOI: 10.7270/Q20P12CN
More data for this
Ligand-Target Pair
Bone morphogenetic protein receptor type-1A


(Homo sapiens (Human))
BDBM111123
PNG
(US10017516, Compound 2 | US9682983, 2)
Show SMILES C[C@H]1CNC[C@@H](C)N1c1ccc(cc1)-c1cnc2c(cnn2c1)-c1ccnc2ccccc12 |r|
Show InChI InChI=1S/C27H26N6/c1-18-13-28-14-19(2)33(18)22-9-7-20(8-10-22)21-15-30-27-25(16-31-32(27)17-21)23-11-12-29-26-6-4-3-5-24(23)26/h3-12,15-19,28H,13-14H2,1-2H3/t18-,19+
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US Patent
n/an/a 9.10n/an/an/an/a7.5n/a



The Brigham and Women's Hospital, Inc.; Dept. of Health and Human Services, National Institutes of Health

US Patent


Assay Description
Specifically, compounds were assayed using LANCE® Ultra ULight¿ technology (Perkin Elmer) against human ALK1-6 enzymes (ALK1: Life Technologies, ALK2...


US Patent US9682983 (2017)


BindingDB Entry DOI: 10.7270/Q28S4N3R
More data for this
Ligand-Target Pair
Bone morphogenetic protein receptor type-1A


(Homo sapiens (Human))
BDBM143311
PNG
(US10017516, Compound 11 | US9682983, 11)
Show SMILES C[C@H]1CNC[C@@H](C)N1c1ccc(cc1)-c1cnc2c(cnn2c1)-c1cc(C)nc2ccccc12 |r|
Show InChI InChI=1S/C28H28N6/c1-18-12-25(24-6-4-5-7-27(24)32-18)26-16-31-33-17-22(15-30-28(26)33)21-8-10-23(11-9-21)34-19(2)13-29-14-20(34)3/h4-12,15-17,19-20,29H,13-14H2,1-3H3/t19-,20+
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n/an/a 9.20n/an/an/an/an/an/a



The Brigham and Women's Hospital, Inc.

US Patent


Assay Description
Compounds were assessed in ALK1-6 enzymatic assays. Specifically, compounds were assayed using LANCE® Ultra ULight technology (Perkin Elmer) against ...


US Patent US10017516 (2018)


BindingDB Entry DOI: 10.7270/Q20P12CN
More data for this
Ligand-Target Pair
Activin receptor type-1


(Mus musculus)
BDBM50262685
PNG
(6-(4-(2-(piperidin-1-yl)ethoxy)phenyl)-3-(pyridin-...)
Show SMILES C(CN1CCCCC1)Oc1ccc(cc1)-c1cnc2c(cnn2c1)-c1ccncc1
Show InChI InChI=1S/C24H25N5O/c1-2-12-28(13-3-1)14-15-30-22-6-4-19(5-7-22)21-16-26-24-23(17-27-29(24)18-21)20-8-10-25-11-9-20/h4-11,16-18H,1-3,12-15H2
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n/an/a 9.76n/an/an/an/an/an/a



Massachusetts Institute of Technology





ACS Chem Biol 8: 1291-302 (2013)


Article DOI: 10.1021/cb300655w
BindingDB Entry DOI: 10.7270/Q2ZW1JKW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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