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Compile Data Set for Download or QSAR

Found 1044 hits with Last Name = 'ban' and Initial = 'f'   
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 PLK4


(Homo sapiens (Human))
BDBM50073585
PNG
(CHEMBL3408945)
Show SMILES COc1ccc2N(C)C(=O)[C@@]3(C[C@H]3c3ccc4c(\C=C\c5ccc(CN6CCOCC6)cc5)n[nH]c4c3)c2c1 |r|
Show InChI InChI=1/C32H32N4O3/c1-35-30-12-9-24(38-2)18-26(30)32(31(35)37)19-27(32)23-8-10-25-28(33-34-29(25)17-23)11-7-21-3-5-22(6-4-21)20-36-13-15-39-16-14-36/h3-12,17-18,27H,13-16,19-20H2,1-2H3,(H,33,34)/b11-7+/t27-,32-/s2
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0.100n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Competitive binding to PLK4 (unknown origin) by double reciprocal plot analysis in presence of ATP


J Med Chem 58: 147-69 (2015)


BindingDB Entry DOI: 10.7270/Q2M0475V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK4


(Homo sapiens (Human))
BDBM50073587
PNG
(CHEMBL3408947)
Show SMILES COc1ccc2NC(=O)[C@@]3(C[C@H]3c3ccc4c(\C=C\c5ccc(CN6C[C@H](C)O[C@H](C)C6)cc5)n[nH]c4c3)c2c1 |r|
Show InChI InChI=1/C33H34N4O3/c1-20-17-37(18-21(2)40-20)19-23-6-4-22(5-7-23)8-12-29-26-11-9-24(14-31(26)36-35-29)28-16-33(28)27-15-25(39-3)10-13-30(27)34-32(33)38/h4-15,20-21,28H,16-19H2,1-3H3,(H,34,38)(H,35,36)/b12-8+/t20-,21+,28-,33-/s2
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0.260n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Competitive binding to PLK4 (unknown origin) by double reciprocal plot analysis in presence of ATP


J Med Chem 58: 147-69 (2015)


BindingDB Entry DOI: 10.7270/Q2M0475V
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50081537
PNG
(CHEMBL3422092)
Show SMILES [H][C@]12CC[C@@]([H])(CC(O)C1)N2c1ccc(cc1)-c1n[nH]c2ccc(cc12)C(=O)N[C@H](C1CC1)c1ccccn1 |r,@:7|
Show InChI InChI=1/C30H31N5O2/c36-24-16-22-11-12-23(17-24)35(22)21-9-6-18(7-10-21)28-25-15-20(8-13-26(25)33-34-28)30(37)32-29(19-4-5-19)27-3-1-2-14-31-27/h1-3,6-10,13-15,19,22-24,29,36H,4-5,11-12,16-17H2,(H,32,37)(H,33,34)/t22-,23-,29+/s2
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0.700n/an/an/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Competitive inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate by Lineweaver-Burk plot analysis in prese...


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
BindingDB Entry DOI: 10.7270/Q2Q52RCN
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK4


(Homo sapiens (Human))
BDBM50073586
PNG
(CHEMBL3408946)
Show SMILES C[C@H]1CN(Cc2ccc(\C=C\c3n[nH]c4cc(ccc34)[C@@H]3C[C@@]33C(=O)Nc4ccccc34)cc2)C[C@@H](C)O1 |r|
Show InChI InChI=1/C32H32N4O2/c1-20-17-36(18-21(2)38-20)19-23-9-7-22(8-10-23)11-14-28-25-13-12-24(15-30(25)35-34-28)27-16-32(27)26-5-3-4-6-29(26)33-31(32)37/h3-15,20-21,27H,16-19H2,1-2H3,(H,33,37)(H,34,35)/b14-11+/t20-,21+,27-,32-/s2
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0.730n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Competitive binding to PLK4 (unknown origin) by double reciprocal plot analysis in presence of ATP


J Med Chem 58: 147-69 (2015)


BindingDB Entry DOI: 10.7270/Q2M0475V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK4


(Homo sapiens (Human))
BDBM3033
PNG
(3-{23-methyl-14-oxo-3,13,23-triazahexacyclo[14.7.0...)
Show SMILES Cn1c2ccccc2c2c3C(=O)NCc3c3c4ccccc4n(CCC#N)c3c12
Show InChI InChI=1S/C24H18N4O/c1-27-17-9-4-2-7-14(17)20-21-16(13-26-24(21)29)19-15-8-3-5-10-18(15)28(12-6-11-25)23(19)22(20)27/h2-5,7-10H,6,12-13H2,1H3,(H,26,29)
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3.40n/an/an/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of human PLK4


J Med Chem 56: 6069-87 (2013)


Article DOI: 10.1021/jm400380m
BindingDB Entry DOI: 10.7270/Q2HM59V9
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK4


(Homo sapiens (Human))
BDBM25117
PNG
(AG-013736 | AXITINIB | N-methyl-2-({3-[(E)-2-(pyri...)
Show SMILES CNC(=O)c1ccccc1Sc1ccc2c(\C=C\c3ccccn3)n[nH]c2c1
Show InChI InChI=1S/C22H18N4OS/c1-23-22(27)18-7-2-3-8-21(18)28-16-10-11-17-19(25-26-20(17)14-16)12-9-15-6-4-5-13-24-15/h2-14H,1H3,(H,23,27)(H,25,26)/b12-9+
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4.20n/an/an/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of PLK4 (unknown origin)


J Med Chem 58: 130-46 (2015)


Article DOI: 10.1021/jm5005336
BindingDB Entry DOI: 10.7270/Q2125V9W
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK4


(Homo sapiens (Human))
BDBM25117
PNG
(AG-013736 | AXITINIB | N-methyl-2-({3-[(E)-2-(pyri...)
Show SMILES CNC(=O)c1ccccc1Sc1ccc2c(\C=C\c3ccccn3)n[nH]c2c1
Show InChI InChI=1S/C22H18N4OS/c1-23-22(27)18-7-2-3-8-21(18)28-16-10-11-17-19(25-26-20(17)14-16)12-9-15-6-4-5-13-24-15/h2-14H,1H3,(H,23,27)(H,25,26)/b12-9+
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4.20n/an/an/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of human PLK4


J Med Chem 56: 6069-87 (2013)


Article DOI: 10.1021/jm400380m
BindingDB Entry DOI: 10.7270/Q2HM59V9
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK4


(Homo sapiens (Human))
BDBM50004205
PNG
(MK-045 | MK-0457 | TOZASERTIB | US9249124, VX680 |...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)[nH]n2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
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11n/an/an/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of PLK4 (unknown origin)


J Med Chem 58: 130-46 (2015)


Article DOI: 10.1021/jm5005336
BindingDB Entry DOI: 10.7270/Q2125V9W
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK4


(Homo sapiens (Human))
BDBM13534
PNG
(CHEMBL572878 | N-[4-({4-[(3-methyl-1H-pyrazol-5-yl...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)n[nH]2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
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11n/an/an/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of human PLK4


J Med Chem 56: 6069-87 (2013)


Article DOI: 10.1021/jm400380m
BindingDB Entry DOI: 10.7270/Q2HM59V9
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK4


(Homo sapiens (Human))
BDBM50426474
PNG
(CHEMBL1980391)
Show SMILES COc1cc2Nc3[nH]nc(C)c3N=C(c3ccccc3Cl)c2cc1F |t:13|
Show InChI InChI=1S/C18H14ClFN4O/c1-9-16-18(24-23-9)21-14-8-15(25-2)13(20)7-11(14)17(22-16)10-5-3-4-6-12(10)19/h3-8H,1-2H3,(H2,21,23,24)
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11n/an/an/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of human PLK4


J Med Chem 56: 6069-87 (2013)


Article DOI: 10.1021/jm400380m
BindingDB Entry DOI: 10.7270/Q2HM59V9
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK4


(Homo sapiens (Human))
BDBM50437839
PNG
(CHEMBL2407911)
Show SMILES O=C1Nc2ccccc2\C1=C/c1ccc2cn[nH]c2c1
Show InChI InChI=1S/C16H11N3O/c20-16-13(12-3-1-2-4-14(12)18-16)7-10-5-6-11-9-17-19-15(11)8-10/h1-9H,(H,17,19)(H,18,20)/b13-7+
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22n/an/an/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Competitive inhibition of N-terminal GST-tagged human PLK4 (1 to 391 amino acids) expressed in Escherichia coli in the presence of ATP


J Med Chem 56: 6069-87 (2013)


Article DOI: 10.1021/jm400380m
BindingDB Entry DOI: 10.7270/Q2HM59V9
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK4


(Homo sapiens (Human))
BDBM50437870
PNG
(CHEMBL2407901)
Show SMILES COCCOc1ccc2Nc3ncnc4[nH]cc(CN(C)CCCN(C)C(=O)COc1c2)c34
Show InChI InChI=1S/C23H30N6O4/c1-28-7-4-8-29(2)20(30)14-33-19-11-17(5-6-18(19)32-10-9-31-3)27-23-21-16(13-28)12-24-22(21)25-15-26-23/h5-6,11-12,15H,4,7-10,13-14H2,1-3H3,(H2,24,25,26,27)
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25n/an/an/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of human PLK4


J Med Chem 56: 6069-87 (2013)


Article DOI: 10.1021/jm400380m
BindingDB Entry DOI: 10.7270/Q2HM59V9
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK4


(Homo sapiens (Human))
BDBM50437869
PNG
(CHEMBL2407902)
Show SMILES CN1CCN(Cc2cc3CN4CCC[C@H]4C(=O)NCc4cccc(c4)-c4ccnc(Nc(c2)c3)n4)CC1 |r|
Show InChI InChI=1S/C29H35N7O/c1-34-10-12-35(13-11-34)19-22-14-23-17-25(16-22)32-29-30-8-7-26(33-29)24-5-2-4-21(15-24)18-31-28(37)27-6-3-9-36(27)20-23/h2,4-5,7-8,14-17,27H,3,6,9-13,18-20H2,1H3,(H,31,37)(H,30,32,33)/t27-/m0/s1
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100n/an/an/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of human PLK4


J Med Chem 56: 6069-87 (2013)


Article DOI: 10.1021/jm400380m
BindingDB Entry DOI: 10.7270/Q2HM59V9
More data for this
Ligand-Target Pair
Relaxin-3 receptor 1


(Homo sapiens (Human))
BDBM50382993
PNG
(CHEMBL2030702)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CSSC[C@H](N)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O)C(O)=O)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O |r,wU:222.226,85.87,105.107,117.120,124.127,140.143,148.151,155.158,70.72,47.47,38.38,23.23,8.8,2.2,196.200,182.186,178.206,wD:167.172,173.209,216.220,233.237,76.78,96.98,116.119,135.138,147.150,61.63,32.32,17.17,4.3,190.194,166.170,(25.92,-18.94,;25.92,-17.4,;27.27,-16.63,;28.6,-17.41,;27.27,-15.09,;25.94,-14.32,;24.6,-15.09,;24.59,-16.63,;23.27,-14.31,;23.27,-12.77,;24.61,-12,;24.62,-10.46,;23.29,-9.69,;25.95,-9.7,;21.93,-15.07,;20.6,-14.3,;20.61,-12.76,;19.27,-15.06,;19.26,-16.6,;20.6,-17.38,;17.93,-14.29,;16.6,-15.05,;16.59,-16.6,;15.27,-14.27,;15.27,-12.73,;16.61,-11.97,;16.61,-10.43,;17.95,-9.67,;17.96,-8.13,;13.93,-15.04,;12.6,-14.27,;12.6,-12.73,;11.26,-15.03,;11.26,-16.57,;12.59,-17.35,;9.93,-14.26,;8.6,-15.03,;8.59,-16.57,;7.26,-14.25,;7.27,-12.71,;5.92,-15.01,;4.6,-14.24,;4.6,-12.7,;3.26,-15,;1.93,-14.23,;.59,-14.99,;.59,-16.54,;-.74,-14.22,;-.74,-12.68,;.6,-11.91,;2,-12.54,;3.02,-11.4,;2.26,-10.07,;2.75,-8.61,;1.72,-7.46,;.21,-7.78,;-.26,-9.24,;.77,-10.38,;-2.07,-14.98,;-3.41,-14.21,;-3.4,-12.67,;-4.75,-14.98,;-4.75,-16.52,;-3.42,-17.29,;-3.42,-18.83,;-2.09,-19.61,;-2.1,-21.15,;-6.08,-14.2,;-7.41,-14.96,;-7.42,-16.5,;-8.75,-14.19,;-10.08,-14.95,;-8.74,-12.65,;-7.4,-11.89,;-7.34,-5.74,;-8.22,-4.3,;-8.22,-2.34,;-9.55,-3.12,;-6.88,-3.11,;-6.88,-4.66,;-5.55,-2.35,;-4.22,-3.12,;-2.89,-2.35,;-2.89,-.82,;-1.54,-3.12,;-.21,-2.35,;-.21,-.82,;1.12,-.04,;1.12,1.49,;2.46,2.26,;2.46,3.8,;1.12,4.57,;3.79,4.57,;1.12,-3.13,;1.12,-4.67,;2.46,-2.36,;3.79,-3.13,;3.79,-4.67,;5.12,-5.44,;5.12,-6.99,;3.78,-7.76,;6.44,-7.75,;5.12,-2.36,;5.12,-.82,;6.45,-3.13,;7.78,-2.37,;7.78,-.83,;9.12,-.06,;10.46,-.83,;11.79,-.06,;11.79,1.48,;10.45,2.25,;9.12,1.48,;9.12,-3.14,;9.12,-4.68,;10.45,-2.37,;11.79,-3.14,;11.79,-4.68,;13.12,-5.45,;10.45,-5.45,;10.45,-6.99,;13.12,-2.37,;13.12,-.83,;14.46,-3.15,;15.79,-2.37,;15.79,-.84,;17.12,-.07,;17.12,1.47,;18.46,2.24,;18.46,3.78,;17.13,4.54,;19.8,4.55,;17.12,-3.14,;17.12,-4.69,;18.45,-2.38,;19.79,-3.15,;19.79,-4.7,;21.12,-2.38,;21.12,-.85,;22.46,-3.15,;23.79,-2.38,;23.79,-.85,;25.12,-.07,;22.46,-.08,;25.12,-3.16,;25.12,-4.7,;26.46,-2.39,;27.8,-3.16,;27.8,-4.7,;29.12,-5.47,;26.46,-5.47,;26.46,-7.01,;29.12,-2.39,;29.12,-.85,;30.46,-3.16,;31.8,-2.4,;31.8,-.86,;33.13,-.09,;34.46,-.86,;35.8,-.09,;35.8,1.44,;34.47,2.22,;33.14,1.45,;33.13,-3.17,;33.13,-4.71,;34.46,-2.4,;35.8,-3.17,;35.8,-4.71,;34.46,-5.48,;37.13,-5.49,;37.13,-2.4,;37.13,-.86,;38.47,-3.18,;39.8,-2.4,;39.78,-3.94,;39.01,-5.26,;42.49,-12.28,;43.26,-13.62,;43.27,-15.15,;41.94,-14.38,;40.61,-15.14,;40.61,-16.68,;39.28,-14.37,;39.27,-12.83,;38.5,-11.48,;36.96,-11.49,;39.27,-10.14,;37.94,-15.14,;36.61,-14.36,;36.61,-12.82,;35.27,-15.12,;35.26,-16.66,;36.59,-17.44,;33.95,-14.35,;32.6,-15.11,;32.6,-16.65,;31.27,-14.34,;31.28,-12.8,;32.62,-12.03,;29.94,-15.11,;28.6,-14.33,;28.61,-12.79,;44.62,-14.39,;45.95,-15.16,;44.62,-12.84,;41.13,-3.17,;41.13,-4.72,;42.47,-2.41,;43.81,-3.18,;45.13,-2.41,;45.13,-.88,;46.47,-3.18,;47.8,-2.41,;49.14,-3.19,;49.14,-4.73,;50.47,-2.42,;51.81,-3.19,;51.81,-4.73,;53.14,-5.5,;53.14,-2.42,;53.14,-.88,;54.47,-3.19,;55.81,-2.43,;55.81,-.89,;57.14,-.12,;57.14,1.42,;58.48,2.19,;58.48,3.73,;57.15,4.5,;59.81,4.5,;57.14,-3.2,;57.14,-4.75,;58.47,-2.43,;59.81,-3.2,;59.81,-4.74,;61.14,-5.52,;62.54,-4.89,;63.58,-6.04,;62.81,-7.37,;63.27,-8.83,;62.24,-9.97,;60.74,-9.65,;60.26,-8.19,;61.3,-7.05,;61.14,-2.43,;62.48,-3.21,;61.14,-.9,)|
Show InChI InChI=1S/C154H239N45O44S4/c1-14-78(8)120-146(236)183-97(45-32-54-166-153(161)162)130(220)175-82(12)125(215)195-119(77(6)7)145(235)198-122(80(10)16-3)147(237)187-103(58-85-36-21-18-22-37-85)139(229)199-123(83(13)205)149(239)193-111(129(219)172-63-113(206)170-64-115(208)177-106(67-200)140(230)180-98(46-33-55-167-154(163)164)133(223)188-105(150(240)241)60-87-62-169-93-41-26-24-39-89(87)93)74-246-247-75-112(151(242)243)194-137(227)101(56-76(4)5)184-143(233)109(70-203)191-144(234)110(71-204)192-148(238)121(79(9)15-2)196-136(226)100(48-50-118(212)213)182-142(232)108(69-202)190-134(224)96(43-28-30-52-156)179-141(231)107(68-201)189-124(214)81(11)174-114(207)65-173-128(218)104(59-86-61-168-92-40-25-23-38-88(86)92)186-132(222)95(42-27-29-51-155)178-127(217)91(158)73-245-244-72-90(157)126(216)171-66-116(209)176-94(44-31-53-165-152(159)160)131(221)181-99(47-49-117(210)211)135(225)185-102(138(228)197-120)57-84-34-19-17-20-35-84/h17-26,34-41,61-62,76-83,90-91,94-112,119-123,168-169,200-205H,14-16,27-33,42-60,63-75,155-158H2,1-13H3,(H,170,206)(H,171,216)(H,172,219)(H,173,218)(H,174,207)(H,175,220)(H,176,209)(H,177,208)(H,178,217)(H,179,231)(H,180,230)(H,181,221)(H,182,232)(H,183,236)(H,184,233)(H,185,225)(H,186,222)(H,187,237)(H,188,223)(H,189,214)(H,190,224)(H,191,234)(H,192,238)(H,193,239)(H,194,227)(H,195,215)(H,196,226)(H,197,228)(H,198,235)(H,199,229)(H,210,211)(H,212,213)(H,240,241)(H,242,243)(H4,159,160,165)(H4,161,162,166)(H4,163,164,167)/t78-,79-,80-,81-,82-,83+,90-,91-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,119-,120-,121-,122-,123-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
110n/an/an/an/an/an/an/an/a



The University of Melbourne

Curated by ChEMBL


Assay Description
Displacement of europium-labelled H3 relaxin-B chain/INSL-5 chain from RXFP3 expressed in CHO-K1 cells


J Med Chem 55: 1671-81 (2012)


Article DOI: 10.1021/jm201505p
BindingDB Entry DOI: 10.7270/Q2HH6M3H
More data for this
Ligand-Target Pair
Relaxin-3 receptor 1


(Homo sapiens (Human))
BDBM50382991
PNG
(CHEMBL2030700)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)CN)C(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O)C(O)=O)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O |r|
Show InChI InChI=1S/C173H274N52O48S4/c1-18-89(12)135-164(266)206-107(50-36-60-187-171(180)181)145(247)197-93(16)140(242)221-134(88(10)11)163(265)224-137(91(14)20-3)165(267)211-115(66-96-41-25-22-26-42-96)156(258)225-138(94(17)231)167(269)218-124(144(246)193-72-127(233)192-73-129(235)199-118(76-226)157(259)202-108(51-37-61-188-172(182)183)149(251)212-117(168(270)271)68-98-71-191-103-46-30-28-44-100(98)103)83-276-277-84-125(169(272)273)219-154(256)113(64-86(6)7)208-160(262)121(79-229)215-161(263)122(80-230)216-166(268)136(90(13)19-2)222-152(254)111(54-56-132(239)240)204-159(261)120(78-228)214-150(252)106(48-32-34-58-175)201-158(260)119(77-227)213-139(241)92(15)196-128(234)74-194-142(244)116(67-97-70-190-102-45-29-27-43-99(97)102)210-147(249)105(47-31-33-57-174)200-141(243)101(177)81-274-275-82-123(217-153(255)112(63-85(4)5)207-148(250)109(52-38-62-189-173(184)185)205-162(264)133(87(8)9)220-126(232)69-176)143(245)195-75-130(236)198-104(49-35-59-186-170(178)179)146(248)203-110(53-55-131(237)238)151(253)209-114(155(257)223-135)65-95-39-23-21-24-40-95/h21-30,39-46,70-71,85-94,101,104-125,133-138,190-191,226-231H,18-20,31-38,47-69,72-84,174-177H2,1-17H3,(H,192,233)(H,193,246)(H,194,244)(H,195,245)(H,196,234)(H,197,247)(H,198,236)(H,199,235)(H,200,243)(H,201,260)(H,202,259)(H,203,248)(H,204,261)(H,205,264)(H,206,266)(H,207,250)(H,208,262)(H,209,253)(H,210,249)(H,211,267)(H,212,251)(H,213,241)(H,214,252)(H,215,263)(H,216,268)(H,217,255)(H,218,269)(H,219,256)(H,220,232)(H,221,242)(H,222,254)(H,223,257)(H,224,265)(H,225,258)(H,237,238)(H,239,240)(H,270,271)(H,272,273)(H4,178,179,186)(H4,180,181,187)(H4,182,183,188)(H4,184,185,189)/t89-,90-,91-,92-,93-,94+,101-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,133-,134-,135-,136-,137-,138-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
112n/an/an/an/an/an/an/an/a



The University of Melbourne

Curated by ChEMBL


Assay Description
Displacement of europium-labelled H3 relaxin-B chain/INSL-5 chain from RXFP3 expressed in CHO-K1 cells


J Med Chem 55: 1671-81 (2012)


Article DOI: 10.1021/jm201505p
BindingDB Entry DOI: 10.7270/Q2HH6M3H
More data for this
Ligand-Target Pair
Relaxin-3 receptor 1


(Homo sapiens (Human))
BDBM50382992
PNG
(CHEMBL2030701)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O)C(O)=O)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O |r|
Show InChI InChI=1S/C166H262N50O46S4/c1-16-85(10)129-157(255)198-104(49-35-59-181-165(175)176)140(238)190-89(14)134(232)212-128(84(8)9)156(254)215-131(87(12)18-3)158(256)203-111(64-92-39-23-20-24-40-92)150(248)216-132(90(15)222)160(258)210-120(139(237)186-69-122(223)185-70-124(225)192-114(73-217)151(249)195-105(50-36-60-182-166(177)178)143(241)204-113(161(259)260)66-94-68-184-100-45-28-26-42-96(94)100)80-265-266-81-121(162(261)262)211-148(246)109(62-83(6)7)200-154(252)117(76-220)207-155(253)118(77-221)208-159(257)130(86(11)17-2)213-146(244)107(52-54-127(229)230)197-153(251)116(75-219)206-144(242)103(47-30-32-56-168)194-152(250)115(74-218)205-133(231)88(13)189-123(224)71-187-137(235)112(65-93-67-183-99-44-27-25-41-95(93)99)202-142(240)102(46-29-31-55-167)193-136(234)98(170)78-263-264-79-119(209-147(245)108(61-82(4)5)199-135(233)97(169)43-33-57-179-163(171)172)138(236)188-72-125(226)191-101(48-34-58-180-164(173)174)141(239)196-106(51-53-126(227)228)145(243)201-110(149(247)214-129)63-91-37-21-19-22-38-91/h19-28,37-42,44-45,67-68,82-90,97-98,101-121,128-132,183-184,217-222H,16-18,29-36,43,46-66,69-81,167-170H2,1-15H3,(H,185,223)(H,186,237)(H,187,235)(H,188,236)(H,189,224)(H,190,238)(H,191,226)(H,192,225)(H,193,234)(H,194,250)(H,195,249)(H,196,239)(H,197,251)(H,198,255)(H,199,233)(H,200,252)(H,201,243)(H,202,240)(H,203,256)(H,204,241)(H,205,231)(H,206,242)(H,207,253)(H,208,257)(H,209,245)(H,210,258)(H,211,246)(H,212,232)(H,213,244)(H,214,247)(H,215,254)(H,216,248)(H,227,228)(H,229,230)(H,259,260)(H,261,262)(H4,171,172,179)(H4,173,174,180)(H4,175,176,181)(H4,177,178,182)/t85-,86-,87-,88-,89-,90+,97-,98-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,128-,129-,130-,131-,132-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
112n/an/an/an/an/an/an/an/a



The University of Melbourne

Curated by ChEMBL


Assay Description
Displacement of europium-labelled H3 relaxin-B chain/INSL-5 chain from RXFP3 expressed in CHO-K1 cells


J Med Chem 55: 1671-81 (2012)


Article DOI: 10.1021/jm201505p
BindingDB Entry DOI: 10.7270/Q2HH6M3H
More data for this
Ligand-Target Pair
Relaxin-3 receptor 1


(Homo sapiens (Human))
BDBM50383000
PNG
(CHEMBL2030696)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCCN=C(N)N)C(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O |r,wU:105.108,95.98,88.89,76.86,68.69,49.54,19.25,4.4,131.134,143.145,162.165,187.190,204.207,wD:100.103,57.65,43.46,28.36,8.16,2.2,120.122,136.138,144.147,151.153,173.176,193.196,(-.97,-12.01,;-.97,-13.55,;.36,-14.32,;1.7,-13.55,;.36,-15.86,;-.97,-16.63,;-2.31,-15.86,;-2.31,-14.32,;-3.63,-16.63,;-3.63,-18.17,;-2.31,-18.94,;-.97,-18.16,;.35,-18.93,;.35,-20.47,;-.96,-21.24,;-2.31,-20.46,;-4.97,-15.86,;-6.3,-16.63,;-6.3,-18.17,;-7.64,-15.86,;-7.64,-14.32,;-6.3,-13.55,;-6.3,-12.01,;-7.64,-11.24,;-4.97,-11.24,;-8.97,-16.63,;-10.3,-15.86,;-10.3,-14.32,;-11.65,-16.63,;-11.65,-18.17,;-10.3,-18.94,;-10.3,-20.48,;-8.97,-21.25,;-8.97,-22.79,;-10.3,-23.56,;-7.64,-23.56,;-12.99,-15.86,;-14.31,-16.63,;-14.31,-18.17,;-15.65,-15.86,;-16.99,-16.63,;-18.31,-15.86,;-18.31,-14.32,;-19.65,-16.63,;-19.65,-18.17,;-18.31,-18.94,;-20.99,-15.86,;-22.32,-16.63,;-22.32,-18.17,;-23.65,-15.86,;-23.65,-14.32,;-22.32,-13.55,;-22.32,-12.01,;-20.99,-14.32,;-24.99,-16.63,;-26.32,-15.86,;-26.32,-14.32,;-27.65,-16.63,;-27.65,-18.17,;-26.32,-18.94,;-26.32,-20.48,;-24.99,-21.25,;-24.99,-22.79,;-26.32,-23.56,;-23.65,-23.56,;-28.98,-15.86,;-30.32,-16.63,;-30.32,-18.17,;-31.65,-15.86,;-32.99,-16.63,;-34.32,-15.86,;-34.32,-14.32,;-35.66,-16.63,;-36.98,-15.86,;-38.32,-16.63,;-38.32,-18.17,;-39.66,-15.86,;-39.66,-14.32,;-38.32,-13.55,;-36.99,-14.31,;-35.66,-13.54,;-35.66,-12,;-34.34,-11.23,;-37,-11.24,;-38.33,-12.01,;-40.99,-16.63,;-42.32,-15.86,;-43.66,-16.63,;-42.32,-14.32,;-40.94,-13.62,;-41.47,-12.02,;-43.15,-12.04,;-43.66,-13.64,;-45,-14.4,;-45.01,-15.95,;-46.32,-13.63,;-46.33,-12.09,;-47.65,-14.4,;-49,-13.62,;-49,-12.08,;-50.34,-14.38,;-50.33,-15.93,;-51.67,-13.61,;-53.01,-14.37,;-53.01,-15.91,;-54.33,-13.6,;-55.66,-14.36,;-54.32,-12.06,;-52.99,-11.3,;-53,-9.76,;-51.65,-8.99,;-51.65,-7.45,;-50.32,-6.68,;-52.98,-6.68,;-31.65,-14.32,;-30.32,-13.55,;-32.99,-13.55,;1.7,-16.63,;1.7,-18.17,;3.03,-15.86,;4.36,-16.63,;4.36,-18.17,;5.7,-18.94,;5.7,-20.48,;7.03,-21.25,;7.03,-22.79,;5.7,-23.56,;8.37,-23.56,;5.7,-15.86,;5.7,-14.32,;7.03,-16.63,;8.37,-15.86,;8.37,-14.32,;9.69,-16.63,;9.69,-18.17,;11.03,-15.86,;12.37,-16.63,;12.37,-18.17,;13.69,-18.94,;11.03,-18.94,;13.69,-15.86,;13.69,-14.32,;15.03,-16.63,;16.36,-15.86,;16.36,-14.32,;17.69,-13.55,;15.03,-13.55,;15.03,-12.01,;17.69,-16.63,;17.69,-18.17,;19.03,-15.86,;20.36,-16.63,;20.36,-18.17,;21.7,-18.94,;23.03,-18.16,;24.36,-18.93,;24.36,-20.47,;23.03,-21.24,;21.7,-20.46,;21.7,-15.86,;21.7,-14.32,;23.03,-16.63,;24.36,-15.86,;24.36,-14.32,;25.7,-13.55,;25.7,-12.01,;27.03,-11.24,;27.03,-9.7,;25.7,-8.93,;28.36,-8.93,;25.7,-16.63,;25.7,-18.17,;27.03,-15.86,;28.36,-16.63,;28.36,-18.17,;29.7,-18.94,;29.7,-15.86,;29.7,-14.32,;31.03,-16.63,;32.37,-15.86,;33.7,-16.63,;33.7,-18.17,;35.04,-15.86,;36.36,-16.63,;37.7,-15.86,;37.7,-14.32,;39.04,-16.63,;40.37,-15.86,;40.37,-14.32,;41.7,-13.55,;41.7,-16.63,;41.7,-18.17,;43.04,-15.86,;44.37,-16.63,;44.37,-18.17,;45.7,-18.94,;45.7,-20.48,;47.04,-21.25,;47.04,-22.79,;45.7,-23.56,;48.37,-23.56,;45.7,-15.86,;45.7,-14.32,;47.04,-16.63,;48.37,-15.86,;48.37,-14.32,;49.7,-13.55,;51.1,-14.16,;52.13,-13.02,;51.36,-11.69,;51.83,-10.23,;50.8,-9.09,;49.3,-9.41,;48.83,-10.87,;49.86,-12.01,;49.7,-16.63,;51.04,-15.86,;49.7,-18.17,)|
Show InChI InChI=1S/C138H218N46O34/c1-14-73(9)108(129(214)172-87(39-26-52-154-135(144)145)116(201)164-76(12)111(196)181-107(72(7)8)128(213)183-109(74(10)15-2)130(215)176-94(58-78-31-18-16-19-32-78)123(208)168-89(41-28-54-156-137(148)149)120(205)178-97(67-185)114(199)160-63-101(189)159-64-102(190)167-99(69-187)125(210)169-88(40-27-53-155-136(146)147)119(204)177-96(132(217)218)61-81-62-158-85-37-23-22-35-83(81)85)182-124(209)95(59-79-33-20-17-21-34-79)174-121(206)91(48-49-105(193)194)170-117(202)86(38-25-51-153-134(142)143)166-103(191)65-162-115(200)98(68-186)179-122(207)92(57-70(3)4)173-118(203)90(42-29-55-157-138(150)151)171-127(212)106(71(5)6)180-104(192)66-161-113(198)93(60-80-44-46-82(188)47-45-80)175-126(211)100-43-30-56-184(100)131(216)77(13)165-110(195)75(11)163-112(197)84(139)36-24-50-152-133(140)141/h16-23,31-35,37,44-47,62,70-77,84,86-100,106-109,158,185-188H,14-15,24-30,36,38-43,48-61,63-69,139H2,1-13H3,(H,159,189)(H,160,199)(H,161,198)(H,162,200)(H,163,197)(H,164,201)(H,165,195)(H,166,191)(H,167,190)(H,168,208)(H,169,210)(H,170,202)(H,171,212)(H,172,214)(H,173,203)(H,174,206)(H,175,211)(H,176,215)(H,177,204)(H,178,205)(H,179,207)(H,180,192)(H,181,196)(H,182,209)(H,183,213)(H,193,194)(H,217,218)(H4,140,141,152)(H4,142,143,153)(H4,144,145,154)(H4,146,147,155)(H4,148,149,156)(H4,150,151,157)/t73-,74-,75-,76-,77-,84-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,106-,107-,108-,109-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
741n/an/an/an/an/an/an/an/a



The University of Melbourne

Curated by ChEMBL


Assay Description
Displacement of europium-labelled H3 relaxin-B chain/INSL-5 chain from RXFP3 expressed in CHO-K1 cells


J Med Chem 55: 1671-81 (2012)


Article DOI: 10.1021/jm201505p
BindingDB Entry DOI: 10.7270/Q2HH6M3H
More data for this
Ligand-Target Pair
Relaxin-3 receptor 1


(Homo sapiens (Human))
BDBM50382999
PNG
(CHEMBL2030698)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCCN=C(N)N)C(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O |r,wU:105.108,95.98,88.89,76.86,68.69,49.54,19.25,4.4,131.134,143.145,162.165,163.168,175.178,190.193,207.210,wD:100.103,57.65,43.46,28.36,8.16,2.2,120.122,136.138,144.147,151.153,169.172,196.199,(20.34,-42.66,;20.34,-44.2,;21.69,-44.97,;23.02,-44.21,;21.69,-46.52,;20.34,-47.29,;19.01,-46.52,;19.01,-44.98,;17.68,-47.29,;17.68,-48.83,;19.01,-49.61,;20.35,-48.83,;21.67,-49.6,;21.69,-51.14,;20.34,-51.91,;19.02,-51.14,;16.33,-46.52,;15.01,-47.3,;15.01,-48.83,;13.68,-46.53,;13.68,-44.98,;15.01,-44.21,;15.01,-42.67,;13.67,-41.9,;16.33,-41.9,;12.33,-47.3,;11,-46.53,;11,-44.99,;9.67,-47.31,;9.67,-48.84,;11,-49.62,;11,-51.15,;12.33,-51.92,;12.33,-53.46,;11,-54.23,;13.68,-54.23,;8.32,-46.54,;6.99,-47.31,;6.99,-48.85,;5.66,-46.54,;4.32,-47.31,;2.99,-46.54,;2.99,-45,;1.66,-47.31,;1.66,-48.85,;2.99,-49.62,;.33,-46.54,;-1.02,-47.32,;-1.02,-48.85,;-2.35,-46.55,;-2.35,-45,;-1.02,-44.24,;-1.02,-42.69,;.31,-45,;-3.68,-47.32,;-5.02,-46.56,;-5.02,-45.01,;-6.36,-47.33,;-6.36,-48.86,;-5.02,-49.64,;-5.02,-51.17,;-3.68,-51.95,;-3.68,-53.48,;-5.01,-54.25,;-2.34,-54.26,;-7.69,-46.55,;-9.03,-47.33,;-9.03,-48.87,;-10.36,-46.56,;-11.71,-47.33,;-13.03,-46.56,;-13.03,-45.02,;-14.37,-47.34,;-15.71,-46.57,;-17.04,-47.34,;-17.04,-48.88,;-18.37,-46.57,;-18.37,-45.03,;-17.04,-44.26,;-15.72,-45.02,;-14.39,-44.25,;-14.4,-42.7,;-13.06,-41.93,;-15.74,-41.94,;-17.05,-42.71,;-19.7,-47.34,;-21.04,-46.57,;-22.38,-47.34,;-21.04,-45.03,;-19.66,-44.32,;-20.2,-42.72,;-21.88,-42.74,;-22.39,-44.35,;-23.81,-44.95,;-24.09,-46.46,;-24.98,-43.94,;-24.7,-42.43,;-26.43,-44.46,;-27.61,-43.46,;-27.33,-41.94,;-29.06,-43.97,;-29.34,-45.48,;-30.23,-42.97,;-31.68,-43.48,;-31.97,-45,;-32.86,-42.48,;-34.31,-42.99,;-32.57,-40.96,;-31.12,-40.44,;-30.84,-38.94,;-29.38,-38.42,;-29.1,-36.9,;-27.65,-36.39,;-30.27,-35.9,;-10.36,-45.01,;-9.03,-44.24,;-11.71,-44.25,;23.02,-47.29,;23.02,-48.82,;24.34,-46.51,;25.67,-47.28,;25.67,-48.82,;27.03,-49.59,;27.03,-51.13,;28.35,-51.9,;28.35,-53.45,;27.02,-54.21,;29.69,-54.21,;27.03,-46.51,;27.03,-44.96,;28.35,-47.28,;29.68,-46.5,;29.68,-44.97,;31.01,-47.28,;31.01,-48.82,;32.36,-46.51,;33.69,-47.28,;33.69,-48.81,;35.02,-49.58,;32.36,-49.58,;35.02,-46.5,;35.02,-44.96,;36.36,-47.27,;37.69,-46.5,;37.69,-44.95,;39.02,-44.18,;36.36,-44.18,;36.36,-42.64,;39.02,-47.27,;39.02,-48.8,;40.36,-46.49,;41.7,-47.26,;41.7,-48.8,;43.03,-49.58,;44.37,-48.8,;45.7,-49.57,;45.7,-51.11,;44.37,-51.88,;43.04,-51.11,;43.03,-46.49,;43.03,-44.95,;44.36,-47.26,;45.7,-46.49,;45.7,-44.94,;44.36,-44.17,;47.03,-44.18,;47.03,-47.26,;47.03,-48.79,;48.37,-46.48,;49.7,-47.25,;49.7,-48.79,;51.04,-49.56,;51.04,-46.48,;51.04,-44.93,;52.37,-47.25,;53.71,-46.47,;53.71,-44.94,;55.04,-44.17,;55.04,-42.62,;56.37,-41.85,;56.37,-40.31,;55.04,-39.53,;57.71,-39.54,;55.04,-47.25,;55.04,-48.79,;56.37,-46.48,;57.71,-47.25,;59.05,-46.47,;59.05,-44.93,;60.38,-47.24,;61.72,-46.47,;61.72,-44.92,;63.05,-44.15,;63.05,-47.24,;63.05,-48.77,;64.39,-46.46,;65.72,-47.23,;65.72,-48.77,;67.06,-49.55,;67.06,-51.08,;68.4,-51.86,;68.4,-53.39,;67.07,-54.16,;69.73,-54.17,;67.06,-46.46,;67.06,-44.92,;68.39,-47.23,;69.73,-46.46,;69.73,-44.91,;71.06,-44.15,;72.46,-44.77,;73.49,-43.62,;72.72,-42.29,;73.2,-40.83,;72.16,-39.68,;70.66,-40,;70.18,-41.47,;71.22,-42.61,;71.06,-47.23,;72.4,-46.45,;71.06,-48.76,)|
Show InChI InChI=1S/C140H222N46O35/c1-15-73(9)108(130(216)173-89(41-28-54-157-138(148)149)117(203)165-76(12)112(198)182-107(72(7)8)129(215)184-109(74(10)16-2)131(217)177-96(60-80-34-21-18-22-35-80)124(210)185-110(78(14)190)132(218)180-100(69-189)126(212)169-87(39-26-52-155-136(144)145)114(200)161-65-103(193)168-99(68-188)125(211)170-90(42-29-55-158-139(150)151)120(206)178-97(134(220)221)62-82-63-160-86-38-24-23-36-84(82)86)183-123(209)95(59-79-32-19-17-20-33-79)175-121(207)92(49-50-105(195)196)171-118(204)88(40-27-53-156-137(146)147)167-102(192)64-163-116(202)98(67-187)179-122(208)93(58-70(3)4)174-119(205)91(43-30-56-159-140(152)153)172-128(214)106(71(5)6)181-104(194)66-162-115(201)94(61-81-45-47-83(191)48-46-81)176-127(213)101-44-31-57-186(101)133(219)77(13)166-111(197)75(11)164-113(199)85(141)37-25-51-154-135(142)143/h17-24,32-36,38,45-48,63,70-78,85,87-101,106-110,160,187-191H,15-16,25-31,37,39-44,49-62,64-69,141H2,1-14H3,(H,161,200)(H,162,201)(H,163,202)(H,164,199)(H,165,203)(H,166,197)(H,167,192)(H,168,193)(H,169,212)(H,170,211)(H,171,204)(H,172,214)(H,173,216)(H,174,205)(H,175,207)(H,176,213)(H,177,217)(H,178,206)(H,179,208)(H,180,218)(H,181,194)(H,182,198)(H,183,209)(H,184,215)(H,185,210)(H,195,196)(H,220,221)(H4,142,143,154)(H4,144,145,155)(H4,146,147,156)(H4,148,149,157)(H4,150,151,158)(H4,152,153,159)/t73-,74-,75-,76-,77-,78+,85-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,106-,107-,108-,109-,110-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
2.09E+3n/an/an/an/an/an/an/an/a



The University of Melbourne

Curated by ChEMBL


Assay Description
Displacement of europium-labelled H3 relaxin-B chain/INSL-5 chain from RXFP3 expressed in CHO-K1 cells


J Med Chem 55: 1671-81 (2012)


Article DOI: 10.1021/jm201505p
BindingDB Entry DOI: 10.7270/Q2HH6M3H
More data for this
Ligand-Target Pair
Relaxin-3 receptor 1


(Homo sapiens (Human))
BDBM50383002
PNG
(CHEMBL2030699)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCCN=C(N)N)C(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O |r,wU:105.108,95.98,88.89,76.86,68.69,49.54,19.25,4.4,131.134,143.145,162.165,163.168,175.178,200.203,wD:100.103,57.65,43.46,28.36,8.16,2.2,120.122,136.138,144.147,151.153,169.172,194.197,211.214,(-2.67,7.12,;-2.67,5.58,;-1.34,4.81,;0,5.58,;-1.34,3.28,;-2.67,2.51,;-3.99,3.28,;-3.99,4.82,;-5.32,2.51,;-5.32,.97,;-3.99,.2,;-2.67,.96,;-1.33,.19,;-1.34,-1.35,;-2.68,-2.11,;-4,-1.34,;-6.67,3.28,;-8,2.51,;-8,.97,;-9.33,3.28,;-9.33,4.82,;-8,5.59,;-8,7.13,;-9.33,7.91,;-6.67,7.91,;-10.67,2.52,;-12.01,3.29,;-12.01,4.82,;-13.34,2.52,;-13.34,.98,;-12.01,.21,;-12.01,-1.34,;-10.67,-2.11,;-10.67,-3.65,;-12.02,-4.42,;-9.34,-4.42,;-14.68,3.29,;-16.01,2.53,;-16.01,.98,;-17.35,3.3,;-18.68,2.52,;-20.01,3.3,;-20.01,4.84,;-21.34,2.53,;-21.34,.98,;-20.01,.22,;-22.69,3.3,;-24.02,2.53,;-24.02,.99,;-25.35,3.31,;-25.35,4.84,;-24.02,5.61,;-24.02,7.15,;-22.68,4.84,;-26.68,2.53,;-28.02,3.3,;-28.02,4.85,;-29.35,2.54,;-29.35,.99,;-28.02,.22,;-28.02,-1.32,;-26.69,-2.09,;-26.69,-3.63,;-28.02,-4.4,;-25.36,-4.4,;-30.69,3.31,;-32.01,2.54,;-32.01,1,;-33.35,3.31,;-34.69,2.55,;-36.03,3.32,;-36.03,4.85,;-37.35,2.55,;-38.69,3.32,;-40.03,2.55,;-40.03,1.01,;-41.36,3.32,;-41.36,4.86,;-40.03,5.63,;-38.7,4.86,;-37.37,5.63,;-37.37,7.17,;-36.04,7.95,;-38.71,7.95,;-40.03,7.17,;-42.69,2.55,;-44.03,3.32,;-45.36,2.55,;-44.03,4.86,;-42.64,5.57,;-43.18,7.17,;-44.85,7.15,;-45.36,5.54,;-46.69,4.78,;-46.7,3.24,;-48.04,5.55,;-48.04,7.1,;-49.37,4.79,;-50.69,5.56,;-50.69,7.1,;-52.02,4.79,;-52.04,3.25,;-53.37,5.56,;-54.71,4.8,;-54.71,3.26,;-56.03,5.58,;-57.37,4.81,;-56.03,7.12,;-54.69,7.88,;-54.68,9.44,;-53.36,10.19,;-53.35,11.73,;-54.69,12.52,;-52.01,12.5,;-33.35,4.85,;-32.01,5.62,;-34.69,5.62,;0,2.5,;0,.96,;1.33,3.27,;2.67,2.5,;2.67,.95,;4,.18,;4,-1.36,;5.33,-2.13,;5.33,-3.67,;4.01,-4.44,;6.66,-4.44,;4,3.27,;4,4.8,;5.34,2.49,;6.67,3.26,;6.67,4.8,;8.01,2.5,;8.01,.95,;9.34,3.26,;10.67,2.49,;10.67,.95,;12,.18,;9.34,.17,;12,3.26,;12,4.79,;13.34,2.49,;14.67,3.25,;14.67,4.79,;16.01,5.56,;13.34,5.56,;13.34,7.1,;16.01,2.48,;16.01,.94,;17.34,3.25,;18.68,2.48,;18.68,.94,;20.01,.17,;21.34,.93,;22.67,.16,;22.67,-1.38,;21.34,-2.14,;20,-1.37,;20.01,3.25,;20.01,4.79,;21.34,2.48,;22.67,3.25,;22.67,4.78,;21.34,5.55,;24.02,5.55,;24.02,2.47,;24.02,.93,;25.34,3.24,;26.68,2.47,;26.68,.92,;28.01,.15,;28.01,3.24,;28.01,4.77,;29.35,2.46,;30.68,3.23,;30.68,4.77,;32.02,5.55,;32.02,7.08,;33.35,7.86,;33.35,9.39,;32.02,10.16,;34.69,10.17,;32.02,2.47,;32.02,.92,;33.35,3.23,;34.68,2.46,;36.02,3.23,;36.02,4.76,;37.36,2.46,;38.68,3.22,;40.02,2.45,;40.02,.9,;41.36,3.22,;42.69,2.45,;42.69,.91,;44.02,.14,;44.02,3.22,;44.02,4.76,;45.35,2.45,;46.69,3.22,;46.69,4.75,;48.03,5.52,;48.03,7.06,;49.36,7.84,;49.36,9.38,;48.03,10.14,;50.7,10.15,;48.03,2.44,;48.03,.9,;49.36,3.21,;50.69,2.44,;50.69,.89,;52.03,.12,;53.43,.75,;54.46,-.4,;53.69,-1.73,;54.16,-3.19,;53.13,-4.34,;51.62,-4.02,;51.15,-2.55,;52.19,-1.41,;52.03,3.21,;53.36,2.43,;52.03,4.74,)|
Show InChI InChI=1S/C142H225N47O36/c1-15-74(9)110(132(220)176-90(41-28-54-159-140(150)151)119(207)168-77(12)114(202)185-109(73(7)8)131(219)187-111(75(10)16-2)133(221)180-97(60-81-34-21-18-22-35-81)126(214)188-112(79(14)193)134(222)183-101(70-192)128(216)172-88(39-26-52-157-138(146)147)116(204)164-64-103(195)163-65-104(196)171-100(69-191)127(215)173-91(42-29-55-160-141(152)153)122(210)181-98(136(224)225)62-83-63-162-87-38-24-23-36-85(83)87)186-125(213)96(59-80-32-19-17-20-33-80)178-123(211)93(49-50-107(199)200)174-120(208)89(40-27-53-158-139(148)149)170-105(197)66-166-118(206)99(68-190)182-124(212)94(58-71(3)4)177-121(209)92(43-30-56-161-142(154)155)175-130(218)108(72(5)6)184-106(198)67-165-117(205)95(61-82-45-47-84(194)48-46-82)179-129(217)102-44-31-57-189(102)135(223)78(13)169-113(201)76(11)167-115(203)86(143)37-25-51-156-137(144)145/h17-24,32-36,38,45-48,63,71-79,86,88-102,108-112,162,190-194H,15-16,25-31,37,39-44,49-62,64-70,143H2,1-14H3,(H,163,195)(H,164,204)(H,165,205)(H,166,206)(H,167,203)(H,168,207)(H,169,201)(H,170,197)(H,171,196)(H,172,216)(H,173,215)(H,174,208)(H,175,218)(H,176,220)(H,177,209)(H,178,211)(H,179,217)(H,180,221)(H,181,210)(H,182,212)(H,183,222)(H,184,198)(H,185,202)(H,186,213)(H,187,219)(H,188,214)(H,199,200)(H,224,225)(H4,144,145,156)(H4,146,147,157)(H4,148,149,158)(H4,150,151,159)(H4,152,153,160)(H4,154,155,161)/t74-,75-,76-,77-,78-,79+,86-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,108-,109-,110-,111-,112-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
2.57E+3n/an/an/an/an/an/an/an/a



The University of Melbourne

Curated by ChEMBL


Assay Description
Displacement of europium-labelled H3 relaxin-B chain/INSL-5 chain from RXFP3 expressed in CHO-K1 cells


J Med Chem 55: 1671-81 (2012)


Article DOI: 10.1021/jm201505p
BindingDB Entry DOI: 10.7270/Q2HH6M3H
More data for this
Ligand-Target Pair
Relaxin-3 receptor 1


(Homo sapiens (Human))
BDBM50382994
PNG
(CHEMBL2030691)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCCN=C(N)N)C(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O |r,wU:105.108,95.98,88.89,76.86,68.69,49.54,19.25,4.4,131.134,143.145,162.165,163.168,183.186,200.203,wD:100.103,57.65,43.46,28.36,8.16,2.2,120.122,136.138,144.147,151.153,169.172,189.192,(-16.5,-6.29,;-16.5,-7.82,;-15.16,-8.59,;-13.83,-7.83,;-15.16,-10.14,;-16.5,-10.91,;-17.83,-10.14,;-17.83,-8.59,;-19.16,-10.92,;-19.16,-12.45,;-17.83,-13.23,;-16.5,-12.45,;-15.18,-13.22,;-15.17,-14.76,;-16.51,-15.53,;-17.83,-14.76,;-20.5,-10.15,;-21.84,-10.91,;-21.84,-12.46,;-23.17,-10.15,;-23.17,-8.61,;-21.84,-7.83,;-21.84,-6.29,;-23.19,-5.52,;-20.5,-5.53,;-24.5,-10.92,;-25.84,-10.15,;-25.84,-8.61,;-27.17,-10.92,;-27.17,-12.46,;-25.84,-13.24,;-25.84,-14.77,;-24.5,-15.54,;-24.5,-17.08,;-25.83,-17.86,;-23.17,-17.85,;-28.51,-10.15,;-29.84,-10.93,;-29.84,-12.46,;-31.17,-10.16,;-32.51,-10.94,;-33.84,-10.16,;-33.84,-8.62,;-35.2,-10.93,;-35.2,-12.48,;-33.84,-13.24,;-36.51,-10.17,;-37.85,-10.94,;-37.85,-12.47,;-39.2,-10.17,;-39.2,-8.62,;-37.85,-7.86,;-37.85,-6.31,;-36.51,-8.62,;-40.53,-10.94,;-41.85,-10.17,;-41.85,-8.62,;-43.2,-10.95,;-43.2,-12.48,;-41.85,-13.26,;-41.85,-14.79,;-40.51,-15.56,;-40.51,-17.1,;-41.85,-17.87,;-39.18,-17.88,;-44.54,-10.18,;-45.85,-10.94,;-45.85,-12.49,;-47.19,-10.18,;-48.54,-10.95,;-49.86,-10.18,;-49.86,-8.64,;-51.19,-10.96,;-52.54,-10.18,;-53.88,-10.96,;-53.88,-12.5,;-55.2,-10.19,;-55.2,-8.64,;-53.86,-7.88,;-52.55,-8.63,;-51.23,-7.87,;-51.22,-6.32,;-49.89,-5.55,;-52.56,-5.56,;-53.89,-6.33,;-56.54,-10.96,;-57.87,-10.19,;-59.21,-10.96,;-57.87,-8.65,;-56.49,-7.94,;-57.03,-6.35,;-58.71,-6.37,;-59.21,-7.96,;-60.63,-8.57,;-60.93,-10.08,;-61.82,-7.56,;-61.53,-6.05,;-63.27,-8.07,;-64.43,-7.08,;-64.16,-5.56,;-65.9,-7.59,;-66.17,-9.1,;-67.06,-6.59,;-68.51,-7.1,;-68.8,-8.61,;-69.69,-6.09,;-71.15,-6.62,;-69.4,-4.57,;-67.95,-4.06,;-67.66,-2.55,;-66.23,-2.04,;-65.94,-.52,;-64.48,-0,;-67.1,.48,;-47.19,-8.64,;-45.85,-7.86,;-48.54,-7.87,;-13.83,-10.91,;-13.83,-12.44,;-12.49,-10.14,;-11.15,-10.9,;-11.15,-12.44,;-9.82,-13.21,;-9.82,-14.76,;-8.49,-15.52,;-8.49,-17.06,;-9.82,-17.83,;-7.15,-17.84,;-9.82,-10.13,;-9.82,-8.59,;-8.49,-10.89,;-7.16,-10.13,;-7.16,-8.58,;-5.82,-10.9,;-5.82,-12.43,;-4.48,-10.12,;-3.16,-10.89,;-3.16,-12.43,;-1.81,-13.21,;-4.48,-13.2,;-1.81,-10.12,;-1.81,-8.58,;-.48,-10.89,;.85,-10.12,;.85,-8.57,;2.19,-7.8,;-.48,-7.81,;-.48,-6.26,;2.19,-10.88,;2.19,-12.43,;3.53,-10.11,;4.86,-10.89,;4.86,-12.42,;6.19,-13.2,;7.53,-12.42,;8.86,-13.19,;8.86,-14.73,;7.53,-15.5,;6.19,-14.73,;6.19,-10.11,;6.19,-8.56,;7.52,-10.88,;8.86,-10.11,;8.86,-8.56,;7.52,-7.79,;10.19,-7.8,;10.19,-10.88,;10.19,-12.41,;11.53,-10.11,;12.86,-10.87,;12.86,-12.41,;14.2,-13.18,;14.2,-10.1,;14.2,-8.56,;15.53,-10.86,;16.87,-10.1,;18.2,-10.87,;18.2,-12.4,;19.53,-10.09,;20.86,-10.86,;22.21,-10.09,;22.21,-8.55,;23.54,-10.86,;24.87,-10.09,;24.87,-8.54,;26.21,-7.77,;26.21,-10.85,;26.21,-12.4,;27.54,-10.08,;28.87,-10.86,;28.87,-12.39,;30.22,-13.17,;30.22,-14.7,;31.55,-15.47,;31.55,-17.01,;30.22,-17.78,;32.89,-17.78,;30.22,-10.08,;30.22,-8.53,;31.55,-10.85,;32.88,-10.08,;32.88,-8.53,;34.22,-7.77,;35.62,-8.38,;36.65,-7.24,;35.88,-5.91,;36.35,-4.44,;35.32,-3.29,;33.82,-3.62,;33.34,-5.09,;34.37,-6.23,;34.22,-10.85,;35.55,-10.08,;34.22,-12.38,)|
Show InChI InChI=1S/C136H213N43O35/c1-15-71(9)106(127(209)166-86(39-27-51-150-134(142)143)115(197)159-74(12)110(192)175-105(70(7)8)126(208)177-107(72(10)16-2)128(210)170-93(57-78-33-21-18-22-34-78)122(204)178-108(76(14)183)129(211)173-96(66-181)114(196)155-61-99(185)154-62-100(186)162-97(67-182)123(205)163-87(40-28-52-151-135(144)145)118(200)171-94(131(213)214)59-80-60-153-84-37-24-23-35-82(80)84)176-121(203)92(56-77-31-19-17-20-32-77)168-119(201)89(47-48-103(189)190)164-116(198)85(38-26-50-149-133(140)141)161-101(187)63-157-113(195)95(65-180)172-120(202)90(55-68(3)4)167-117(199)88(41-29-53-152-136(146)147)165-125(207)104(69(5)6)174-102(188)64-156-112(194)91(58-79-43-45-81(184)46-44-79)169-124(206)98-42-30-54-179(98)130(212)75(13)160-109(191)73(11)158-111(193)83(137)36-25-49-148-132(138)139/h17-24,31-35,37,43-46,60,68-76,83,85-98,104-108,153,180-184H,15-16,25-30,36,38-42,47-59,61-67,137H2,1-14H3,(H,154,185)(H,155,196)(H,156,194)(H,157,195)(H,158,193)(H,159,197)(H,160,191)(H,161,187)(H,162,186)(H,163,205)(H,164,198)(H,165,207)(H,166,209)(H,167,199)(H,168,201)(H,169,206)(H,170,210)(H,171,200)(H,172,202)(H,173,211)(H,174,188)(H,175,192)(H,176,203)(H,177,208)(H,178,204)(H,189,190)(H,213,214)(H4,138,139,148)(H4,140,141,149)(H4,142,143,150)(H4,144,145,151)(H4,146,147,152)/t71-,72-,73-,74-,75-,76+,83-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,104-,105-,106-,107-,108-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
2.95E+3n/an/an/an/an/an/an/an/a



The University of Melbourne

Curated by ChEMBL


Assay Description
Displacement of europium-labelled H3 relaxin-B chain/INSL-5 chain from RXFP3 expressed in CHO-K1 cells


J Med Chem 55: 1671-81 (2012)


Article DOI: 10.1021/jm201505p
BindingDB Entry DOI: 10.7270/Q2HH6M3H
More data for this
Ligand-Target Pair
Relaxin-3 receptor 1


(Homo sapiens (Human))
BDBM50382998
PNG
(CHEMBL2030697)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCCN=C(N)N)C(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O |r,wU:105.108,95.98,88.89,76.86,68.69,49.54,19.25,4.4,131.134,143.145,162.165,163.168,188.191,205.208,wD:100.103,57.65,43.46,28.36,8.16,2.2,120.122,136.138,144.147,151.153,169.172,194.197,(28.7,-31.83,;28.7,-33.37,;30.03,-34.14,;31.37,-33.38,;30.03,-35.69,;28.7,-36.46,;27.37,-35.69,;27.37,-34.15,;26.02,-36.47,;26.02,-38,;27.37,-38.78,;28.7,-38,;30.03,-38.77,;30.04,-40.3,;28.71,-41.07,;27.36,-40.31,;24.7,-35.69,;23.36,-36.47,;23.36,-38.01,;22.02,-35.7,;22.02,-34.15,;23.36,-33.38,;23.36,-31.84,;22.02,-31.07,;24.69,-31.07,;20.69,-36.47,;19.36,-35.7,;19.36,-34.16,;18.01,-36.48,;18.01,-38.01,;19.36,-38.78,;19.36,-40.32,;20.69,-41.09,;20.69,-42.63,;19.36,-43.4,;22.04,-43.4,;16.68,-35.71,;15.35,-36.48,;15.35,-38.02,;14.02,-35.71,;12.68,-36.48,;11.35,-35.71,;11.35,-34.17,;10.01,-36.48,;10.01,-38.02,;11.35,-38.79,;8.67,-35.71,;7.34,-36.49,;7.34,-38.02,;6.01,-35.72,;6.01,-34.17,;7.34,-33.41,;7.34,-31.86,;8.67,-34.17,;4.66,-36.49,;3.33,-35.73,;3.33,-34.18,;2.01,-36.5,;2.01,-38.03,;3.33,-38.81,;3.33,-40.34,;4.67,-41.12,;4.67,-42.65,;3.34,-43.42,;6.01,-43.43,;.68,-35.73,;-.67,-36.5,;-.67,-38.04,;-2,-35.73,;-3.33,-36.5,;-4.68,-35.73,;-4.68,-34.19,;-6.01,-36.51,;-7.33,-35.74,;-8.69,-36.51,;-8.69,-38.05,;-10.01,-35.74,;-10.01,-34.2,;-8.69,-33.43,;-7.35,-34.19,;-6.02,-33.42,;-6.02,-31.88,;-4.68,-31.11,;-7.36,-31.12,;-8.68,-31.89,;-11.35,-36.51,;-12.69,-35.74,;-14.02,-36.51,;-12.69,-34.2,;-11.31,-33.49,;-11.84,-31.91,;-13.52,-31.92,;-14.03,-33.51,;-15.32,-34.36,;-15.33,-35.9,;-16.65,-33.58,;-16.65,-32.04,;-17.99,-34.33,;-19.32,-33.55,;-19.31,-32.01,;-20.67,-34.31,;-20.68,-35.85,;-21.98,-33.53,;-23.32,-34.3,;-23.34,-35.83,;-24.66,-33.51,;-26,-34.27,;-24.65,-31.97,;-23.31,-31.21,;-23.3,-29.67,;-21.96,-28.91,;-21.95,-27.37,;-20.6,-26.61,;-23.28,-26.58,;-2,-34.19,;-.67,-33.41,;-3.33,-33.42,;31.37,-36.46,;31.37,-37.99,;32.71,-35.68,;34.04,-36.45,;34.04,-37.99,;35.38,-38.76,;35.38,-40.31,;36.72,-41.07,;36.72,-42.62,;35.39,-43.38,;38.04,-43.39,;35.38,-35.68,;35.38,-34.14,;36.71,-36.45,;38.04,-35.68,;38.04,-34.14,;39.37,-36.45,;39.37,-37.99,;40.71,-35.68,;42.04,-36.45,;42.04,-37.98,;43.38,-38.75,;40.71,-38.75,;43.38,-35.67,;43.38,-34.13,;44.71,-36.44,;46.05,-35.67,;46.05,-34.12,;47.38,-33.35,;44.71,-33.36,;44.71,-31.81,;47.38,-36.44,;47.38,-37.98,;48.72,-35.66,;50.05,-36.44,;50.05,-37.97,;51.38,-38.75,;52.72,-37.97,;54.05,-38.74,;54.05,-40.27,;52.72,-41.04,;51.39,-40.28,;51.38,-35.66,;51.38,-34.12,;52.72,-36.43,;54.06,-35.66,;54.06,-34.11,;52.72,-33.34,;55.39,-33.35,;55.39,-36.43,;55.39,-37.96,;56.72,-35.65,;58.06,-36.42,;58.06,-37.96,;59.39,-38.73,;59.39,-40.28,;60.73,-41.04,;60.73,-42.59,;59.4,-43.35,;62.07,-43.36,;59.39,-35.65,;59.39,-34.11,;60.72,-36.42,;62.07,-35.65,;63.4,-36.42,;63.4,-37.96,;64.73,-35.65,;66.07,-36.42,;67.4,-35.64,;67.4,-34.1,;68.73,-36.41,;70.08,-35.64,;70.08,-34.09,;71.41,-33.32,;71.41,-36.4,;71.41,-37.94,;72.74,-35.63,;74.08,-36.4,;74.08,-37.94,;75.41,-38.72,;75.41,-40.25,;76.75,-41.03,;76.75,-42.56,;75.42,-43.33,;78.09,-43.34,;75.41,-35.63,;75.41,-34.09,;76.74,-36.4,;78.08,-35.63,;78.08,-34.08,;79.41,-33.31,;80.82,-33.94,;81.85,-32.79,;81.08,-31.46,;81.54,-29.99,;80.52,-28.86,;79.01,-29.18,;78.54,-30.64,;79.57,-31.78,;79.41,-36.4,;80.75,-35.62,;79.41,-37.93,)|
Show InChI InChI=1S/C139H220N46O34/c1-15-73(9)108(129(214)173-89(41-28-54-156-137(147)148)117(202)165-76(12)112(197)181-107(72(7)8)128(213)183-109(74(10)16-2)130(215)177-96(60-80-34-21-18-22-35-80)124(209)184-110(78(14)188)131(216)171-87(39-26-52-154-135(143)144)114(199)161-64-101(190)160-65-102(191)168-99(69-187)125(210)169-90(42-29-55-157-138(149)150)120(205)178-97(133(218)219)62-82-63-159-86-38-24-23-36-84(82)86)182-123(208)95(59-79-32-19-17-20-33-79)175-121(206)92(49-50-105(194)195)170-118(203)88(40-27-53-155-136(145)146)167-103(192)66-163-116(201)98(68-186)179-122(207)93(58-70(3)4)174-119(204)91(43-30-56-158-139(151)152)172-127(212)106(71(5)6)180-104(193)67-162-115(200)94(61-81-45-47-83(189)48-46-81)176-126(211)100-44-31-57-185(100)132(217)77(13)166-111(196)75(11)164-113(198)85(140)37-25-51-153-134(141)142/h17-24,32-36,38,45-48,63,70-78,85,87-100,106-110,159,186-189H,15-16,25-31,37,39-44,49-62,64-69,140H2,1-14H3,(H,160,190)(H,161,199)(H,162,200)(H,163,201)(H,164,198)(H,165,202)(H,166,196)(H,167,192)(H,168,191)(H,169,210)(H,170,203)(H,171,216)(H,172,212)(H,173,214)(H,174,204)(H,175,206)(H,176,211)(H,177,215)(H,178,205)(H,179,207)(H,180,193)(H,181,197)(H,182,208)(H,183,213)(H,184,209)(H,194,195)(H,218,219)(H4,141,142,153)(H4,143,144,154)(H4,145,146,155)(H4,147,148,156)(H4,149,150,157)(H4,151,152,158)/t73-,74-,75-,76-,77-,78+,85-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,106-,107-,108-,109-,110-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
3.39E+3n/an/an/an/an/an/an/an/a



The University of Melbourne

Curated by ChEMBL


Assay Description
Displacement of europium-labelled H3 relaxin-B chain/INSL-5 chain from RXFP3 expressed in CHO-K1 cells


J Med Chem 55: 1671-81 (2012)


Article DOI: 10.1021/jm201505p
BindingDB Entry DOI: 10.7270/Q2HH6M3H
More data for this
Ligand-Target Pair
Relaxin-3 receptor 1


(Homo sapiens (Human))
BDBM50382997
PNG
(CHEMBL2030695)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCCN=C(N)N)C(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O |r,wU:105.108,95.98,88.89,76.86,68.69,49.54,19.25,4.4,131.133,147.149,166.169,167.172,187.190,204.207,wD:100.103,57.65,43.46,28.36,8.16,2.2,120.122,140.142,148.151,155.157,173.176,193.196,(14.09,5.37,;14.09,3.83,;15.44,3.06,;16.76,3.83,;15.44,1.52,;14.09,.74,;12.76,1.51,;12.76,3.06,;11.43,.75,;11.43,-.8,;12.76,-1.57,;14.1,-.79,;15.42,-1.56,;15.43,-3.1,;14.09,-3.87,;12.77,-3.1,;10.08,1.51,;8.76,.74,;8.76,-.8,;7.43,1.51,;7.43,3.05,;8.76,3.82,;8.76,5.37,;7.42,6.13,;10.09,6.13,;6.09,.74,;4.76,1.5,;4.76,3.05,;3.42,.73,;3.42,-.81,;4.76,-1.58,;4.76,-3.11,;6.08,-3.89,;6.08,-5.42,;4.76,-6.19,;7.44,-6.19,;2.08,1.5,;.75,.73,;.75,-.81,;-.58,1.5,;-1.92,.73,;-3.25,1.5,;-3.25,3.04,;-4.58,.72,;-4.58,-.81,;-3.25,-1.59,;-5.91,1.49,;-7.26,.72,;-7.26,-.82,;-8.59,1.49,;-8.59,3.03,;-7.26,3.8,;-7.26,5.34,;-5.93,3.03,;-9.92,.71,;-11.26,1.48,;-11.26,3.03,;-12.6,.72,;-12.6,-.83,;-11.26,-1.6,;-11.26,-3.14,;-9.91,-3.91,;-9.91,-5.44,;-11.26,-6.21,;-8.58,-6.22,;-13.93,1.48,;-15.27,.71,;-15.27,-.83,;-16.6,1.48,;-17.94,.71,;-19.26,1.47,;-19.26,3.02,;-20.6,.7,;-21.94,1.47,;-23.27,.7,;-23.27,-.84,;-24.6,1.46,;-24.6,3.01,;-23.27,3.78,;-21.95,3.02,;-20.62,3.8,;-20.63,5.33,;-19.29,6.1,;-21.97,6.1,;-23.28,5.32,;-25.93,.69,;-27.27,1.46,;-28.61,.69,;-27.27,3.01,;-25.89,3.71,;-26.43,5.32,;-28.11,5.29,;-28.62,3.69,;-29.93,2.88,;-29.96,1.34,;-31.24,3.69,;-31.18,5.23,;-32.6,2.96,;-33.91,3.76,;-33.86,5.3,;-35.26,3.03,;-35.31,1.5,;-36.57,3.84,;-37.93,3.11,;-37.98,1.57,;-39.24,3.92,;-40.59,3.19,;-39.2,5.47,;-37.84,6.2,;-37.79,7.74,;-36.43,8.47,;-36.39,10.01,;-35.03,10.74,;-37.7,10.83,;-16.6,3.02,;-15.27,3.79,;-17.94,3.8,;16.76,.75,;16.76,-.79,;18.09,1.52,;19.42,.75,;19.42,-.78,;20.77,-1.56,;20.77,-3.09,;22.1,-3.86,;22.1,-5.41,;20.77,-6.17,;23.43,-6.17,;20.77,1.53,;20.77,3.07,;22.1,.76,;23.43,1.53,;23.43,3.07,;24.76,3.84,;24.76,5.38,;26.09,6.15,;26.09,7.71,;24.76,.76,;24.76,-.78,;26.1,1.53,;27.43,.76,;27.43,-.78,;28.76,-1.55,;26.1,-1.54,;28.76,1.53,;28.76,3.08,;30.1,.77,;31.43,1.54,;31.43,3.08,;32.76,3.85,;30.1,3.86,;30.1,5.39,;32.76,.77,;32.76,-.76,;34.1,1.54,;35.43,.78,;35.43,-.77,;36.77,-1.53,;38.1,-.76,;39.43,-1.53,;39.44,-3.07,;38.1,-3.84,;36.77,-3.07,;36.77,1.55,;36.77,3.09,;38.1,.77,;39.43,1.55,;39.43,3.09,;38.1,3.86,;40.77,3.86,;40.77,.78,;40.77,-.76,;42.11,1.55,;43.43,.78,;43.43,-.75,;44.77,-1.53,;44.77,1.56,;44.77,3.1,;46.1,.79,;47.44,1.56,;48.77,.79,;48.77,-.75,;50.11,1.56,;51.44,.79,;52.78,1.56,;52.78,3.11,;54.11,.8,;55.44,1.57,;55.44,3.11,;56.78,3.88,;56.78,.8,;56.78,-.73,;58.12,1.57,;59.44,.81,;59.44,-.74,;60.78,-1.5,;60.78,-3.05,;62.12,-3.82,;62.12,-5.35,;60.79,-6.12,;63.46,-6.13,;60.78,1.58,;60.78,3.12,;62.11,.8,;63.45,1.58,;63.45,3.12,;64.78,3.89,;66.18,3.27,;67.21,4.42,;66.44,5.74,;66.92,7.21,;65.89,8.37,;64.38,8.04,;63.91,6.57,;64.94,5.43,;64.78,.81,;66.12,1.58,;64.78,-.73,)|
Show InChI InChI=1S/C139H220N44O35/c1-14-74(9)109(130(213)170-90(42-29-55-155-138(148)149)118(201)166-88(39-24-25-51-140)122(205)179-108(73(7)8)129(212)181-110(75(10)15-2)131(214)174-96(60-80-34-20-17-21-35-80)125(208)182-111(78(13)187)132(215)177-99(69-185)116(199)159-64-102(189)158-65-103(190)165-100(70-186)126(209)167-89(41-28-54-154-137(146)147)120(203)175-97(134(217)218)62-82-63-157-86-38-23-22-36-84(82)86)180-124(207)95(59-79-32-18-16-19-33-79)172-121(204)92(49-50-106(193)194)168-117(200)87(40-27-53-153-136(144)145)164-104(191)66-161-115(198)98(68-184)176-123(206)93(58-71(3)4)171-119(202)91(43-30-56-156-139(150)151)169-128(211)107(72(5)6)178-105(192)67-160-114(197)94(61-81-45-47-83(188)48-46-81)173-127(210)101-44-31-57-183(101)133(216)77(12)163-112(195)76(11)162-113(196)85(141)37-26-52-152-135(142)143/h16-23,32-36,38,45-48,63,71-78,85,87-101,107-111,157,184-188H,14-15,24-31,37,39-44,49-62,64-70,140-141H2,1-13H3,(H,158,189)(H,159,199)(H,160,197)(H,161,198)(H,162,196)(H,163,195)(H,164,191)(H,165,190)(H,166,201)(H,167,209)(H,168,200)(H,169,211)(H,170,213)(H,171,202)(H,172,204)(H,173,210)(H,174,214)(H,175,203)(H,176,206)(H,177,215)(H,178,192)(H,179,205)(H,180,207)(H,181,212)(H,182,208)(H,193,194)(H,217,218)(H4,142,143,152)(H4,144,145,153)(H4,146,147,154)(H4,148,149,155)(H4,150,151,156)/t74-,75-,76-,77-,78+,85-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,107-,108-,109-,110-,111-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



The University of Melbourne

Curated by ChEMBL


Assay Description
Displacement of europium-labelled H3 relaxin-B chain/INSL-5 chain from RXFP3 expressed in CHO-K1 cells


J Med Chem 55: 1671-81 (2012)


Article DOI: 10.1021/jm201505p
BindingDB Entry DOI: 10.7270/Q2HH6M3H
More data for this
Ligand-Target Pair
Relaxin-3 receptor 1


(Homo sapiens (Human))
BDBM50382996
PNG
(CHEMBL2030694)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCCN=C(N)N)C(C)C)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CS)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O |r,wU:131.134,121.124,114.115,102.112,94.95,75.80,45.51,28.30,12.12,4.4,160.163,161.166,181.184,198.201,wD:126.129,83.91,69.72,54.62,34.42,17.24,8.8,2.2,149.151,167.170,187.190,(50.06,-42.67,;50.06,-44.21,;51.4,-44.97,;52.73,-44.21,;51.4,-46.52,;50.06,-47.29,;48.73,-46.52,;48.73,-44.98,;47.4,-47.3,;46.07,-46.53,;44.73,-47.3,;44.73,-48.84,;43.4,-46.53,;43.4,-44.99,;42.06,-47.3,;40.74,-46.53,;40.74,-44.99,;39.41,-47.3,;39.41,-48.84,;40.74,-49.61,;40.74,-51.15,;42.07,-51.92,;42.07,-53.46,;40.74,-54.23,;43.4,-54.23,;38.06,-46.54,;36.74,-47.31,;36.74,-48.84,;35.41,-46.54,;35.41,-45,;36.74,-44.23,;34.07,-47.31,;32.74,-46.55,;32.74,-45,;31.4,-47.32,;31.4,-48.85,;32.74,-49.63,;34.07,-48.85,;35.41,-49.62,;35.41,-51.15,;34.08,-51.92,;32.74,-51.16,;30.08,-46.55,;28.73,-47.32,;28.73,-48.86,;27.41,-46.55,;27.41,-45.01,;28.73,-44.24,;28.73,-42.7,;27.4,-41.93,;30.06,-41.93,;26.07,-47.32,;24.74,-46.55,;24.74,-45.01,;23.4,-47.33,;23.4,-48.86,;24.74,-49.63,;24.74,-51.17,;26.08,-51.94,;26.08,-53.47,;24.73,-54.25,;27.41,-54.25,;22.07,-46.56,;20.73,-47.33,;20.73,-48.87,;19.4,-46.56,;18.07,-47.34,;16.73,-46.56,;16.73,-45.02,;15.4,-47.33,;15.4,-48.88,;16.73,-49.64,;14.07,-46.57,;12.73,-47.34,;12.73,-48.87,;11.4,-46.57,;11.4,-45.03,;12.73,-44.26,;12.73,-42.72,;14.07,-45.03,;10.07,-47.34,;8.74,-46.58,;8.74,-45.03,;7.4,-47.35,;7.4,-48.88,;8.74,-49.66,;8.74,-51.19,;10.07,-51.96,;10.07,-53.5,;8.75,-54.26,;11.41,-54.27,;6.07,-46.58,;4.74,-47.35,;4.74,-48.89,;3.4,-46.58,;2.06,-47.35,;.74,-46.58,;.74,-45.04,;-.61,-47.36,;-1.93,-46.59,;-3.26,-47.36,;-3.26,-48.9,;-4.6,-46.59,;-4.6,-45.05,;-3.26,-44.28,;-1.93,-45.04,;-.6,-44.27,;-.6,-42.73,;.73,-41.96,;-1.94,-41.97,;-3.27,-42.74,;-5.93,-47.36,;-7.26,-46.59,;-8.59,-47.36,;-7.26,-45.05,;-5.88,-44.35,;-6.43,-42.75,;-8.1,-42.77,;-8.6,-44.37,;-10.03,-44.97,;-10.31,-46.49,;-11.21,-43.97,;-10.91,-42.46,;-12.65,-44.48,;-13.83,-43.48,;-13.55,-41.97,;-15.28,-44,;-15.56,-45.5,;-16.44,-42.99,;-17.9,-43.5,;-18.18,-45.02,;-19.07,-42.5,;-20.52,-43.02,;-18.78,-40.99,;-17.34,-40.47,;-17.05,-38.97,;-15.6,-38.45,;-15.32,-36.94,;-13.87,-36.43,;-16.49,-35.93,;3.4,-45.04,;4.74,-44.27,;2.06,-44.27,;47.4,-48.83,;48.73,-49.6,;46.07,-49.6,;52.73,-47.29,;52.73,-48.83,;54.07,-46.51,;55.4,-47.29,;55.4,-48.82,;56.73,-49.6,;58.07,-48.82,;59.39,-49.59,;59.4,-51.12,;58.07,-51.89,;56.74,-51.13,;56.73,-46.52,;56.73,-44.97,;58.06,-47.28,;59.4,-46.51,;59.4,-44.97,;58.06,-44.19,;60.73,-44.2,;60.73,-47.28,;60.73,-48.81,;62.07,-46.51,;63.39,-47.27,;63.39,-48.81,;64.73,-49.58,;64.73,-46.5,;64.73,-44.96,;66.06,-47.27,;67.4,-46.5,;68.73,-47.27,;68.73,-48.81,;70.06,-46.5,;71.39,-47.27,;72.73,-46.49,;72.73,-44.95,;74.06,-47.26,;75.4,-46.49,;75.4,-44.94,;76.73,-44.18,;76.73,-47.26,;76.73,-48.8,;78.06,-46.48,;79.39,-47.26,;79.39,-48.79,;80.73,-49.57,;80.73,-51.1,;82.06,-51.87,;82.06,-53.41,;80.74,-54.17,;83.4,-54.18,;80.73,-46.49,;80.73,-44.94,;82.06,-47.25,;83.39,-46.48,;83.39,-44.94,;84.73,-44.17,;86.13,-44.79,;87.16,-43.65,;86.39,-42.31,;86.86,-40.85,;85.83,-39.7,;84.33,-40.03,;83.85,-41.49,;84.89,-42.64,;84.73,-47.25,;86.07,-46.48,;84.73,-48.78,)|
Show InChI InChI=1S/C133H207N43O34S2/c1-13-69(8)104(125(206)167-90(54-75-30-18-15-19-31-75)119(200)175-105(73(12)179)126(207)171-94(64-211)111(192)152-58-97(181)151-59-98(182)159-93(63-178)120(201)160-84(37-25-49-148-132(141)142)115(196)168-91(128(209)210)56-77-57-150-81-34-21-20-32-79(77)81)174-124(205)103(68(6)7)173-107(188)71(10)156-112(193)83(36-24-48-147-131(139)140)161-121(202)95(65-212)170-118(199)89(53-74-28-16-14-17-29-74)165-116(197)86(44-45-101(185)186)162-113(194)82(35-23-47-146-130(137)138)158-99(183)60-154-110(191)92(62-177)169-117(198)87(52-66(2)3)164-114(195)85(38-26-50-149-133(143)144)163-123(204)102(67(4)5)172-100(184)61-153-109(190)88(55-76-40-42-78(180)43-41-76)166-122(203)96-39-27-51-176(96)127(208)72(11)157-106(187)70(9)155-108(189)80(134)33-22-46-145-129(135)136/h14-21,28-32,34,40-43,57,66-73,80,82-96,102-105,150,177-180,211-212H,13,22-27,33,35-39,44-56,58-65,134H2,1-12H3,(H,151,181)(H,152,192)(H,153,190)(H,154,191)(H,155,189)(H,156,193)(H,157,187)(H,158,183)(H,159,182)(H,160,201)(H,161,202)(H,162,194)(H,163,204)(H,164,195)(H,165,197)(H,166,203)(H,167,206)(H,168,196)(H,169,198)(H,170,199)(H,171,207)(H,172,184)(H,173,188)(H,174,205)(H,175,200)(H,185,186)(H,209,210)(H4,135,136,145)(H4,137,138,146)(H4,139,140,147)(H4,141,142,148)(H4,143,144,149)/t69-,70-,71-,72-,73+,80-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,102-,103-,104-,105-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem
Article
PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



The University of Melbourne

Curated by ChEMBL


Assay Description
Displacement of europium-labelled H3 relaxin-B chain/INSL-5 chain from RXFP3 expressed in CHO-K1 cells


J Med Chem 55: 1671-81 (2012)


Article DOI: 10.1021/jm201505p
BindingDB Entry DOI: 10.7270/Q2HH6M3H
More data for this
Ligand-Target Pair
Relaxin-3 receptor 1


(Homo sapiens (Human))
BDBM50382995
PNG
(CHEMBL2030693)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCCN=C(N)N)C(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CS)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O |r,wU:90.92,83.83,71.80,63.63,44.48,14.19,4.4,126.128,137.138,156.158,157.161,177.179,194.196,100.102,wD:95.97,52.59,38.40,23.30,8.10,2.2,115.116,131.132,138.140,145.146,163.165,183.185,(34,-26.45,;34,-27.99,;35.34,-28.76,;36.66,-27.99,;35.34,-30.3,;34,-31.08,;32.66,-30.31,;32.66,-28.76,;31.33,-31.08,;31.33,-32.62,;32.66,-33.39,;30,-30.31,;28.66,-31.08,;28.66,-32.62,;27.33,-30.31,;27.33,-28.77,;28.66,-28,;28.66,-26.46,;27.32,-25.69,;29.99,-25.69,;26,-31.08,;24.67,-30.32,;24.67,-28.77,;23.33,-31.09,;23.33,-32.62,;24.67,-33.4,;24.67,-34.93,;26,-35.7,;26,-37.24,;24.67,-38.01,;27.34,-38.01,;22,-30.32,;20.67,-31.09,;20.67,-32.63,;19.33,-30.33,;17.99,-31.1,;16.66,-30.32,;16.66,-28.79,;15.32,-31.1,;15.32,-32.64,;16.66,-33.4,;13.99,-30.33,;12.67,-31.1,;12.67,-32.64,;11.32,-30.33,;11.32,-28.79,;12.67,-28.02,;12.67,-26.48,;13.99,-28.79,;9.99,-31.11,;8.66,-30.34,;8.66,-28.79,;7.32,-31.11,;7.32,-32.65,;8.66,-33.42,;8.66,-34.95,;9.99,-35.73,;9.99,-37.26,;8.67,-38.03,;11.34,-38.03,;5.99,-30.34,;4.65,-31.11,;4.65,-32.65,;3.32,-30.34,;1.99,-31.11,;.67,-30.35,;.67,-28.8,;-.68,-31.12,;-2.01,-30.35,;-3.34,-31.12,;-3.34,-32.66,;-4.68,-30.35,;-4.68,-28.81,;-3.34,-28.04,;-2.04,-28.8,;-.69,-28.03,;-.71,-26.49,;.62,-25.72,;-2.04,-25.72,;-3.36,-26.5,;-6.02,-31.12,;-7.35,-30.35,;-8.69,-31.13,;-7.35,-28.82,;-5.96,-28.11,;-6.51,-26.51,;-8.18,-26.53,;-8.68,-28.13,;-9.98,-28.97,;-9.98,-30.52,;-11.32,-28.2,;-11.31,-26.66,;-12.66,-28.96,;-13.99,-28.19,;-13.98,-26.65,;-15.33,-28.95,;-15.34,-30.49,;-16.66,-28.17,;-17.99,-28.94,;-18,-30.48,;-19.32,-28.16,;-20.66,-28.93,;-19.33,-26.62,;-20.65,-25.85,;-20.66,-24.31,;-21.98,-23.54,;-21.99,-22,;-23.32,-21.23,;-20.65,-21.23,;3.32,-28.8,;4.65,-28.03,;1.99,-28.03,;36.66,-31.07,;36.66,-32.61,;38.01,-30.3,;39.32,-31.07,;39.32,-32.6,;40.66,-33.37,;40.66,-34.92,;42,-35.68,;42,-37.22,;40.67,-37.99,;43.34,-38,;40.66,-30.29,;40.66,-28.76,;42,-31.06,;43.33,-30.3,;43.33,-28.75,;44.66,-31.06,;44.66,-32.6,;46,-30.29,;47.33,-31.06,;47.33,-32.59,;48.67,-33.37,;48.67,-30.29,;48.67,-28.74,;50,-31.05,;51.33,-30.28,;51.33,-28.74,;52.66,-27.97,;50,-27.97,;50,-26.43,;52.66,-31.05,;52.66,-32.59,;54,-30.28,;55.33,-31.05,;55.33,-32.59,;56.67,-33.36,;58,-32.58,;59.33,-33.35,;59.34,-34.89,;58,-35.66,;56.67,-34.89,;56.67,-30.28,;56.67,-28.73,;58,-31.05,;59.33,-30.27,;59.33,-28.73,;58,-27.96,;60.67,-27.96,;60.67,-31.04,;60.67,-32.58,;62.01,-30.27,;63.33,-31.04,;63.33,-32.57,;64.67,-33.34,;64.67,-30.26,;64.67,-28.73,;66,-31.03,;67.34,-30.27,;68.67,-31.03,;68.67,-32.57,;70,-30.26,;71.33,-31.03,;72.67,-30.26,;72.67,-28.71,;74,-31.02,;75.34,-30.25,;75.34,-28.71,;76.67,-27.94,;76.67,-31.02,;76.67,-32.56,;78,-30.25,;79.33,-31.02,;79.33,-32.56,;80.67,-33.33,;80.67,-34.86,;82.01,-35.64,;82.01,-37.17,;80.68,-37.94,;83.35,-37.94,;80.67,-30.25,;80.67,-28.7,;82.01,-31.02,;83.34,-30.24,;83.34,-28.7,;84.67,-27.93,;86.08,-28.55,;87.11,-27.41,;86.33,-26.08,;86.81,-24.61,;85.78,-23.46,;84.27,-23.79,;83.8,-25.25,;84.83,-26.4,;84.67,-31.01,;86,-30.24,;84.67,-32.55,)|
Show InChI InChI=1S/C128H205N43O33S4/c1-13-64(7)98(119(199)158-78(32-22-44-142-126(134)135)107(187)151-67(10)102(182)163-89(60-207)115(195)169-99(65(8)14-2)120(200)161-84(49-70-26-16-15-17-27-70)113(193)170-100(69(12)173)121(201)166-88(59-206)106(186)147-53-92(175)146-54-93(176)154-86(57-172)114(194)155-79(33-23-45-143-127(136)137)110(190)162-85(123(203)204)51-72-52-145-76-30-19-18-28-74(72)76)168-116(196)90(61-208)165-111(191)81(40-41-96(179)180)156-108(188)77(31-21-43-141-125(132)133)153-94(177)55-149-105(185)87(58-205)164-112(192)82(48-62(3)4)159-109(189)80(34-24-46-144-128(138)139)157-118(198)97(63(5)6)167-95(178)56-148-104(184)83(50-71-36-38-73(174)39-37-71)160-117(197)91-35-25-47-171(91)122(202)68(11)152-101(181)66(9)150-103(183)75(129)29-20-42-140-124(130)131/h15-19,26-28,30,36-39,52,62-69,75,77-91,97-100,145,172-174,205-208H,13-14,20-25,29,31-35,40-51,53-61,129H2,1-12H3,(H,146,175)(H,147,186)(H,148,184)(H,149,185)(H,150,183)(H,151,187)(H,152,181)(H,153,177)(H,154,176)(H,155,194)(H,156,188)(H,157,198)(H,158,199)(H,159,189)(H,160,197)(H,161,200)(H,162,190)(H,163,182)(H,164,192)(H,165,191)(H,166,201)(H,167,178)(H,168,196)(H,169,195)(H,170,193)(H,179,180)(H,203,204)(H4,130,131,140)(H4,132,133,141)(H4,134,135,142)(H4,136,137,143)(H4,138,139,144)/t64-,65-,66-,67-,68-,69+,75-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,97-,98-,99-,100-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem
Article
PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



The University of Melbourne

Curated by ChEMBL


Assay Description
Displacement of europium-labelled H3 relaxin-B chain/INSL-5 chain from RXFP3 expressed in CHO-K1 cells


J Med Chem 55: 1671-81 (2012)


Article DOI: 10.1021/jm201505p
BindingDB Entry DOI: 10.7270/Q2HH6M3H
More data for this
Ligand-Target Pair
Relaxin receptor 1


(Homo sapiens (Human))
BDBM50382991
PNG
(CHEMBL2030700)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)CN)C(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O)C(O)=O)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O |r|
Show InChI InChI=1S/C173H274N52O48S4/c1-18-89(12)135-164(266)206-107(50-36-60-187-171(180)181)145(247)197-93(16)140(242)221-134(88(10)11)163(265)224-137(91(14)20-3)165(267)211-115(66-96-41-25-22-26-42-96)156(258)225-138(94(17)231)167(269)218-124(144(246)193-72-127(233)192-73-129(235)199-118(76-226)157(259)202-108(51-37-61-188-172(182)183)149(251)212-117(168(270)271)68-98-71-191-103-46-30-28-44-100(98)103)83-276-277-84-125(169(272)273)219-154(256)113(64-86(6)7)208-160(262)121(79-229)215-161(263)122(80-230)216-166(268)136(90(13)19-2)222-152(254)111(54-56-132(239)240)204-159(261)120(78-228)214-150(252)106(48-32-34-58-175)201-158(260)119(77-227)213-139(241)92(15)196-128(234)74-194-142(244)116(67-97-70-190-102-45-29-27-43-99(97)102)210-147(249)105(47-31-33-57-174)200-141(243)101(177)81-274-275-82-123(217-153(255)112(63-85(4)5)207-148(250)109(52-38-62-189-173(184)185)205-162(264)133(87(8)9)220-126(232)69-176)143(245)195-75-130(236)198-104(49-35-59-186-170(178)179)146(248)203-110(53-55-131(237)238)151(253)209-114(155(257)223-135)65-95-39-23-21-24-40-95/h21-30,39-46,70-71,85-94,101,104-125,133-138,190-191,226-231H,18-20,31-38,47-69,72-84,174-177H2,1-17H3,(H,192,233)(H,193,246)(H,194,244)(H,195,245)(H,196,234)(H,197,247)(H,198,236)(H,199,235)(H,200,243)(H,201,260)(H,202,259)(H,203,248)(H,204,261)(H,205,264)(H,206,266)(H,207,250)(H,208,262)(H,209,253)(H,210,249)(H,211,267)(H,212,251)(H,213,241)(H,214,252)(H,215,263)(H,216,268)(H,217,255)(H,218,269)(H,219,256)(H,220,232)(H,221,242)(H,222,254)(H,223,257)(H,224,265)(H,225,258)(H,237,238)(H,239,240)(H,270,271)(H,272,273)(H4,178,179,186)(H4,180,181,187)(H4,182,183,188)(H4,184,185,189)/t89-,90-,91-,92-,93-,94+,101-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,133-,134-,135-,136-,137-,138-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



The University of Melbourne

Curated by ChEMBL


Assay Description
Displacement of europium-labelled H2 relaxin from RXFP1 expressed in HEK-293T cells


J Med Chem 55: 1671-81 (2012)


Article DOI: 10.1021/jm201505p
BindingDB Entry DOI: 10.7270/Q2HH6M3H
More data for this
Ligand-Target Pair
Relaxin receptor 1


(Homo sapiens (Human))
BDBM50382992
PNG
(CHEMBL2030701)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O)C(O)=O)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O |r|
Show InChI InChI=1S/C166H262N50O46S4/c1-16-85(10)129-157(255)198-104(49-35-59-181-165(175)176)140(238)190-89(14)134(232)212-128(84(8)9)156(254)215-131(87(12)18-3)158(256)203-111(64-92-39-23-20-24-40-92)150(248)216-132(90(15)222)160(258)210-120(139(237)186-69-122(223)185-70-124(225)192-114(73-217)151(249)195-105(50-36-60-182-166(177)178)143(241)204-113(161(259)260)66-94-68-184-100-45-28-26-42-96(94)100)80-265-266-81-121(162(261)262)211-148(246)109(62-83(6)7)200-154(252)117(76-220)207-155(253)118(77-221)208-159(257)130(86(11)17-2)213-146(244)107(52-54-127(229)230)197-153(251)116(75-219)206-144(242)103(47-30-32-56-168)194-152(250)115(74-218)205-133(231)88(13)189-123(224)71-187-137(235)112(65-93-67-183-99-44-27-25-41-95(93)99)202-142(240)102(46-29-31-55-167)193-136(234)98(170)78-263-264-79-119(209-147(245)108(61-82(4)5)199-135(233)97(169)43-33-57-179-163(171)172)138(236)188-72-125(226)191-101(48-34-58-180-164(173)174)141(239)196-106(51-53-126(227)228)145(243)201-110(149(247)214-129)63-91-37-21-19-22-38-91/h19-28,37-42,44-45,67-68,82-90,97-98,101-121,128-132,183-184,217-222H,16-18,29-36,43,46-66,69-81,167-170H2,1-15H3,(H,185,223)(H,186,237)(H,187,235)(H,188,236)(H,189,224)(H,190,238)(H,191,226)(H,192,225)(H,193,234)(H,194,250)(H,195,249)(H,196,239)(H,197,251)(H,198,255)(H,199,233)(H,200,252)(H,201,243)(H,202,240)(H,203,256)(H,204,241)(H,205,231)(H,206,242)(H,207,253)(H,208,257)(H,209,245)(H,210,258)(H,211,246)(H,212,232)(H,213,244)(H,214,247)(H,215,254)(H,216,248)(H,227,228)(H,229,230)(H,259,260)(H,261,262)(H4,171,172,179)(H4,173,174,180)(H4,175,176,181)(H4,177,178,182)/t85-,86-,87-,88-,89-,90+,97-,98-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,128-,129-,130-,131-,132-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



The University of Melbourne

Curated by ChEMBL


Assay Description
Displacement of europium-labelled H2 relaxin from RXFP1 expressed in HEK-293T cells


J Med Chem 55: 1671-81 (2012)


Article DOI: 10.1021/jm201505p
BindingDB Entry DOI: 10.7270/Q2HH6M3H
More data for this
Ligand-Target Pair
Relaxin receptor 1


(Homo sapiens (Human))
BDBM50382993
PNG
(CHEMBL2030702)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CSSC[C@H](N)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O)C(O)=O)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O |r,wU:222.226,85.87,105.107,117.120,124.127,140.143,148.151,155.158,70.72,47.47,38.38,23.23,8.8,2.2,196.200,182.186,178.206,wD:167.172,173.209,216.220,233.237,76.78,96.98,116.119,135.138,147.150,61.63,32.32,17.17,4.3,190.194,166.170,(25.92,-18.94,;25.92,-17.4,;27.27,-16.63,;28.6,-17.41,;27.27,-15.09,;25.94,-14.32,;24.6,-15.09,;24.59,-16.63,;23.27,-14.31,;23.27,-12.77,;24.61,-12,;24.62,-10.46,;23.29,-9.69,;25.95,-9.7,;21.93,-15.07,;20.6,-14.3,;20.61,-12.76,;19.27,-15.06,;19.26,-16.6,;20.6,-17.38,;17.93,-14.29,;16.6,-15.05,;16.59,-16.6,;15.27,-14.27,;15.27,-12.73,;16.61,-11.97,;16.61,-10.43,;17.95,-9.67,;17.96,-8.13,;13.93,-15.04,;12.6,-14.27,;12.6,-12.73,;11.26,-15.03,;11.26,-16.57,;12.59,-17.35,;9.93,-14.26,;8.6,-15.03,;8.59,-16.57,;7.26,-14.25,;7.27,-12.71,;5.92,-15.01,;4.6,-14.24,;4.6,-12.7,;3.26,-15,;1.93,-14.23,;.59,-14.99,;.59,-16.54,;-.74,-14.22,;-.74,-12.68,;.6,-11.91,;2,-12.54,;3.02,-11.4,;2.26,-10.07,;2.75,-8.61,;1.72,-7.46,;.21,-7.78,;-.26,-9.24,;.77,-10.38,;-2.07,-14.98,;-3.41,-14.21,;-3.4,-12.67,;-4.75,-14.98,;-4.75,-16.52,;-3.42,-17.29,;-3.42,-18.83,;-2.09,-19.61,;-2.1,-21.15,;-6.08,-14.2,;-7.41,-14.96,;-7.42,-16.5,;-8.75,-14.19,;-10.08,-14.95,;-8.74,-12.65,;-7.4,-11.89,;-7.34,-5.74,;-8.22,-4.3,;-8.22,-2.34,;-9.55,-3.12,;-6.88,-3.11,;-6.88,-4.66,;-5.55,-2.35,;-4.22,-3.12,;-2.89,-2.35,;-2.89,-.82,;-1.54,-3.12,;-.21,-2.35,;-.21,-.82,;1.12,-.04,;1.12,1.49,;2.46,2.26,;2.46,3.8,;1.12,4.57,;3.79,4.57,;1.12,-3.13,;1.12,-4.67,;2.46,-2.36,;3.79,-3.13,;3.79,-4.67,;5.12,-5.44,;5.12,-6.99,;3.78,-7.76,;6.44,-7.75,;5.12,-2.36,;5.12,-.82,;6.45,-3.13,;7.78,-2.37,;7.78,-.83,;9.12,-.06,;10.46,-.83,;11.79,-.06,;11.79,1.48,;10.45,2.25,;9.12,1.48,;9.12,-3.14,;9.12,-4.68,;10.45,-2.37,;11.79,-3.14,;11.79,-4.68,;13.12,-5.45,;10.45,-5.45,;10.45,-6.99,;13.12,-2.37,;13.12,-.83,;14.46,-3.15,;15.79,-2.37,;15.79,-.84,;17.12,-.07,;17.12,1.47,;18.46,2.24,;18.46,3.78,;17.13,4.54,;19.8,4.55,;17.12,-3.14,;17.12,-4.69,;18.45,-2.38,;19.79,-3.15,;19.79,-4.7,;21.12,-2.38,;21.12,-.85,;22.46,-3.15,;23.79,-2.38,;23.79,-.85,;25.12,-.07,;22.46,-.08,;25.12,-3.16,;25.12,-4.7,;26.46,-2.39,;27.8,-3.16,;27.8,-4.7,;29.12,-5.47,;26.46,-5.47,;26.46,-7.01,;29.12,-2.39,;29.12,-.85,;30.46,-3.16,;31.8,-2.4,;31.8,-.86,;33.13,-.09,;34.46,-.86,;35.8,-.09,;35.8,1.44,;34.47,2.22,;33.14,1.45,;33.13,-3.17,;33.13,-4.71,;34.46,-2.4,;35.8,-3.17,;35.8,-4.71,;34.46,-5.48,;37.13,-5.49,;37.13,-2.4,;37.13,-.86,;38.47,-3.18,;39.8,-2.4,;39.78,-3.94,;39.01,-5.26,;42.49,-12.28,;43.26,-13.62,;43.27,-15.15,;41.94,-14.38,;40.61,-15.14,;40.61,-16.68,;39.28,-14.37,;39.27,-12.83,;38.5,-11.48,;36.96,-11.49,;39.27,-10.14,;37.94,-15.14,;36.61,-14.36,;36.61,-12.82,;35.27,-15.12,;35.26,-16.66,;36.59,-17.44,;33.95,-14.35,;32.6,-15.11,;32.6,-16.65,;31.27,-14.34,;31.28,-12.8,;32.62,-12.03,;29.94,-15.11,;28.6,-14.33,;28.61,-12.79,;44.62,-14.39,;45.95,-15.16,;44.62,-12.84,;41.13,-3.17,;41.13,-4.72,;42.47,-2.41,;43.81,-3.18,;45.13,-2.41,;45.13,-.88,;46.47,-3.18,;47.8,-2.41,;49.14,-3.19,;49.14,-4.73,;50.47,-2.42,;51.81,-3.19,;51.81,-4.73,;53.14,-5.5,;53.14,-2.42,;53.14,-.88,;54.47,-3.19,;55.81,-2.43,;55.81,-.89,;57.14,-.12,;57.14,1.42,;58.48,2.19,;58.48,3.73,;57.15,4.5,;59.81,4.5,;57.14,-3.2,;57.14,-4.75,;58.47,-2.43,;59.81,-3.2,;59.81,-4.74,;61.14,-5.52,;62.54,-4.89,;63.58,-6.04,;62.81,-7.37,;63.27,-8.83,;62.24,-9.97,;60.74,-9.65,;60.26,-8.19,;61.3,-7.05,;61.14,-2.43,;62.48,-3.21,;61.14,-.9,)|
Show InChI InChI=1S/C154H239N45O44S4/c1-14-78(8)120-146(236)183-97(45-32-54-166-153(161)162)130(220)175-82(12)125(215)195-119(77(6)7)145(235)198-122(80(10)16-3)147(237)187-103(58-85-36-21-18-22-37-85)139(229)199-123(83(13)205)149(239)193-111(129(219)172-63-113(206)170-64-115(208)177-106(67-200)140(230)180-98(46-33-55-167-154(163)164)133(223)188-105(150(240)241)60-87-62-169-93-41-26-24-39-89(87)93)74-246-247-75-112(151(242)243)194-137(227)101(56-76(4)5)184-143(233)109(70-203)191-144(234)110(71-204)192-148(238)121(79(9)15-2)196-136(226)100(48-50-118(212)213)182-142(232)108(69-202)190-134(224)96(43-28-30-52-156)179-141(231)107(68-201)189-124(214)81(11)174-114(207)65-173-128(218)104(59-86-61-168-92-40-25-23-38-88(86)92)186-132(222)95(42-27-29-51-155)178-127(217)91(158)73-245-244-72-90(157)126(216)171-66-116(209)176-94(44-31-53-165-152(159)160)131(221)181-99(47-49-117(210)211)135(225)185-102(138(228)197-120)57-84-34-19-17-20-35-84/h17-26,34-41,61-62,76-83,90-91,94-112,119-123,168-169,200-205H,14-16,27-33,42-60,63-75,155-158H2,1-13H3,(H,170,206)(H,171,216)(H,172,219)(H,173,218)(H,174,207)(H,175,220)(H,176,209)(H,177,208)(H,178,217)(H,179,231)(H,180,230)(H,181,221)(H,182,232)(H,183,236)(H,184,233)(H,185,225)(H,186,222)(H,187,237)(H,188,223)(H,189,214)(H,190,224)(H,191,234)(H,192,238)(H,193,239)(H,194,227)(H,195,215)(H,196,226)(H,197,228)(H,198,235)(H,199,229)(H,210,211)(H,212,213)(H,240,241)(H,242,243)(H4,159,160,165)(H4,161,162,166)(H4,163,164,167)/t78-,79-,80-,81-,82-,83+,90-,91-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,119-,120-,121-,122-,123-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



The University of Melbourne

Curated by ChEMBL


Assay Description
Displacement of europium-labelled H2 relaxin from RXFP1 expressed in HEK-293T cells


J Med Chem 55: 1671-81 (2012)


Article DOI: 10.1021/jm201505p
BindingDB Entry DOI: 10.7270/Q2HH6M3H
More data for this
Ligand-Target Pair
Relaxin-3 receptor 1


(Homo sapiens (Human))
BDBM50383001
PNG
(CHEMBL2030692)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCCN=C(N)N)C(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O |r,wU:99.101,89.91,82.82,57.65,43.46,28.36,8.16,2.2,114.115,130.131,138.140,145.146,162.164,182.184,wD:94.96,76.79,68.69,49.54,19.25,4.4,125.127,137.138,156.158,176.178,193.195,(45.25,-14.75,;45.25,-13.21,;46.57,-12.44,;47.91,-13.21,;46.57,-10.9,;45.25,-10.12,;43.92,-10.89,;43.92,-12.44,;42.56,-10.12,;42.56,-8.58,;43.92,-7.81,;45.25,-8.58,;46.57,-7.81,;46.57,-6.27,;45.25,-5.5,;43.91,-6.27,;41.23,-10.89,;39.9,-10.11,;39.9,-8.58,;38.56,-10.88,;38.56,-12.43,;39.9,-13.2,;39.9,-14.75,;38.56,-15.52,;41.24,-15.52,;37.23,-10.11,;35.9,-10.88,;35.9,-12.43,;34.55,-10.11,;34.55,-8.57,;35.9,-7.79,;35.9,-6.26,;37.23,-5.48,;37.23,-3.94,;35.9,-3.18,;38.57,-3.17,;33.22,-10.88,;31.89,-10.11,;31.89,-8.57,;30.54,-10.88,;29.21,-10.1,;27.88,-10.87,;27.88,-12.42,;26.54,-10.1,;26.54,-8.56,;27.88,-7.79,;25.2,-10.87,;23.87,-10.09,;23.87,-8.55,;22.54,-10.87,;22.54,-12.41,;23.87,-13.18,;23.87,-14.72,;25.2,-12.41,;21.19,-10.09,;19.86,-10.86,;19.86,-12.41,;18.53,-10.09,;18.53,-8.55,;19.86,-7.78,;19.86,-6.24,;21.19,-5.47,;21.19,-3.92,;19.86,-3.15,;22.55,-3.16,;17.19,-10.86,;15.85,-10.08,;15.85,-8.55,;14.52,-10.85,;13.18,-10.08,;11.84,-10.85,;11.84,-12.4,;10.51,-10.07,;9.18,-10.85,;7.83,-10.08,;7.83,-8.53,;6.5,-10.85,;6.5,-12.39,;7.83,-13.16,;5.16,-10.08,;3.83,-10.85,;3.83,-12.39,;2.49,-10.07,;2.58,-8.52,;.93,-8.18,;.1,-9.64,;1.37,-10.84,;1.03,-12.42,;2.25,-13.36,;-.44,-12.92,;-1.59,-11.91,;-.72,-14.43,;-2.18,-14.94,;-3.35,-13.93,;-2.47,-16.46,;-1.21,-17.42,;-3.93,-16.95,;-4.23,-18.47,;-3.06,-19.48,;-5.67,-18.97,;-5.97,-20.49,;-6.85,-17.96,;-6.56,-16.45,;-7.71,-15.44,;-7.42,-13.92,;-8.59,-12.91,;-10.05,-13.42,;-8.29,-11.4,;14.52,-12.4,;15.85,-13.17,;13.18,-13.17,;47.91,-10.12,;47.91,-8.58,;49.25,-10.9,;50.58,-10.13,;50.58,-8.59,;51.92,-7.82,;51.92,-6.28,;53.25,-5.5,;53.25,-3.97,;51.93,-3.2,;54.6,-3.19,;51.92,-10.9,;51.92,-12.45,;53.25,-10.13,;54.59,-10.91,;54.59,-12.45,;55.92,-10.14,;55.92,-8.6,;57.27,-10.91,;58.6,-10.14,;58.6,-8.6,;59.93,-7.82,;57.27,-7.83,;59.93,-10.91,;59.93,-12.46,;61.27,-10.14,;62.6,-10.91,;62.6,-12.46,;63.94,-13.23,;61.27,-13.23,;61.27,-14.77,;63.94,-10.14,;63.94,-8.61,;65.28,-10.92,;66.61,-10.15,;66.61,-8.61,;67.95,-7.84,;69.28,-8.61,;70.62,-7.84,;70.62,-6.3,;69.29,-5.53,;67.96,-6.3,;67.95,-10.92,;67.95,-12.47,;69.28,-10.15,;70.62,-10.93,;70.62,-12.47,;71.95,-13.24,;71.95,-10.15,;71.95,-8.61,;73.3,-10.93,;74.62,-10.16,;74.62,-8.62,;75.97,-7.85,;75.97,-10.93,;75.97,-12.48,;77.3,-10.16,;78.64,-10.94,;79.97,-10.17,;79.97,-8.63,;81.31,-10.94,;82.65,-10.17,;83.98,-10.94,;83.98,-12.49,;85.32,-10.17,;86.66,-10.94,;86.66,-12.49,;87.98,-13.26,;87.98,-10.17,;87.98,-8.64,;89.33,-10.95,;90.66,-10.18,;90.66,-8.64,;92,-7.87,;92,-6.33,;93.34,-5.56,;93.34,-4.02,;92.01,-3.24,;94.68,-3.25,;92,-10.95,;92,-12.5,;93.33,-10.19,;94.67,-10.96,;94.67,-12.5,;96,-13.28,;97.4,-12.65,;98.43,-13.8,;97.66,-15.13,;98.14,-16.59,;97.11,-17.73,;95.6,-17.41,;95.13,-15.94,;96.16,-14.8,;96,-10.19,;97.34,-10.96,;96,-8.64,)|
Show InChI InChI=1S/C129H207N43O33S2/c1-14-67(9)100(121(201)159-79(38-26-46-143-127(135)136)108(188)152-70(12)103(183)169-99(66(7)8)120(200)171-101(68(10)15-2)122(202)162-84(51-72-30-18-16-19-31-72)114(194)166-91(63-207)117(197)165-88(60-174)105(185)148-55-93(176)147-56-94(177)155-89(61-175)116(196)156-80(39-27-47-144-128(137)138)111(191)163-86(124(204)205)53-74-54-146-77-36-23-22-34-75(74)77)170-115(195)85(52-73-32-20-17-21-33-73)161-112(192)82(42-43-97(180)181)157-109(189)78(37-25-45-142-126(133)134)154-95(178)57-149-106(186)87(59-173)164-113(193)83(50-64(3)4)160-110(190)81(40-28-48-145-129(139)140)158-119(199)98(65(5)6)168-96(179)58-150-107(187)90(62-206)167-118(198)92-41-29-49-172(92)123(203)71(13)153-102(182)69(11)151-104(184)76(130)35-24-44-141-125(131)132/h16-23,30-34,36,54,64-71,76,78-92,98-101,146,173-175,206-207H,14-15,24-29,35,37-53,55-63,130H2,1-13H3,(H,147,176)(H,148,185)(H,149,186)(H,150,187)(H,151,184)(H,152,188)(H,153,182)(H,154,178)(H,155,177)(H,156,196)(H,157,189)(H,158,199)(H,159,201)(H,160,190)(H,161,192)(H,162,202)(H,163,191)(H,164,193)(H,165,197)(H,166,194)(H,167,198)(H,168,179)(H,169,183)(H,170,195)(H,171,200)(H,180,181)(H,204,205)(H4,131,132,141)(H4,133,134,142)(H4,135,136,143)(H4,137,138,144)(H4,139,140,145)/t67-,68-,69-,70-,71-,76-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,98-,99-,100-,101-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



The University of Melbourne

Curated by ChEMBL


Assay Description
Displacement of europium-labelled H3 relaxin-B chain/INSL-5 chain from RXFP3 expressed in CHO-K1 cells


J Med Chem 55: 1671-81 (2012)


Article DOI: 10.1021/jm201505p
BindingDB Entry DOI: 10.7270/Q2HH6M3H
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK4


(Homo sapiens (Human))
BDBM50437843
PNG
(CHEMBL2407898)
Show SMILES COc1ccc2NC(=O)\C(=C\c3ccc4c(\C=C\c5ccc(CN(C)C)cc5)n[nH]c4c3)c2c1
Show InChI InChI=1S/C28H26N4O2/c1-32(2)17-19-6-4-18(5-7-19)9-12-26-22-11-8-20(15-27(22)31-30-26)14-24-23-16-21(34-3)10-13-25(23)29-28(24)33/h4-16H,17H2,1-3H3,(H,29,33)(H,30,31)/b12-9+,24-14+
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n/an/a 0.320n/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-tagged human PLK4 (1 to 391 amino acids) expressed in Escherichia coli using TMB as substrate after 30 mins by indirect ...


J Med Chem 56: 6069-87 (2013)


Article DOI: 10.1021/jm400380m
BindingDB Entry DOI: 10.7270/Q2HM59V9
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK4


(Homo sapiens (Human))
BDBM50044656
PNG
(CHEMBL3353348)
Show SMILES COc1ccc2NC(=O)[C@@]3(C[C@H]3c3ccc4c(\C=C\c5ccc(CN(C)C)cc5)n[nH]c4c3)c2c1 |r|
Show InChI InChI=1/C29H28N4O2/c1-33(2)17-19-6-4-18(5-7-19)8-12-25-22-11-9-20(14-27(22)32-31-25)24-16-29(24)23-15-21(35-3)10-13-26(23)30-28(29)34/h4-15,24H,16-17H2,1-3H3,(H,30,34)(H,31,32)/b12-8+/t24-,29-/s2
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n/an/a 0.370n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of PLK4 (unknown origin) by ELISA


J Med Chem 58: 147-69 (2015)


BindingDB Entry DOI: 10.7270/Q2M0475V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK4


(Homo sapiens (Human))
BDBM50073551
PNG
(CHEMBL3408955)
Show SMILES COc1ccc2NC(=O)[C@@]3(C[C@H]3c3ccc4c(\C=C\c5ccc(CN6[C@@H](C)CN(C)C[C@H]6C)cc5)n[nH]c4c3)c2c1 |r|
Show InChI InChI=1/C34H37N5O2/c1-21-18-38(3)19-22(2)39(21)20-24-7-5-23(6-8-24)9-13-30-27-12-10-25(15-32(27)37-36-30)29-17-34(29)28-16-26(41-4)11-14-31(28)35-33(34)40/h5-16,21-22,29H,17-20H2,1-4H3,(H,35,40)(H,36,37)/b13-9+/t21-,22+,29-,34-/s2
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n/an/a 0.390n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of PLK4 (unknown origin) by ELISA


J Med Chem 58: 147-69 (2015)


BindingDB Entry DOI: 10.7270/Q2M0475V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK4


(Homo sapiens (Human))
BDBM50437846
PNG
(CHEMBL2407894)
Show SMILES COc1ccc2NC(=O)\C(=C\c3ccc4c(\C=C\c5ccncc5)n[nH]c4c3)c2c1
Show InChI InChI=1S/C24H18N4O2/c1-30-17-4-7-21-19(14-17)20(24(29)26-21)12-16-2-5-18-22(27-28-23(18)13-16)6-3-15-8-10-25-11-9-15/h2-14H,1H3,(H,26,29)(H,27,28)/b6-3+,20-12+
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n/an/a 0.450n/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-tagged human PLK4 (1 to 391 amino acids) expressed in Escherichia coli using TMB as substrate after 30 mins by indirect ...


J Med Chem 56: 6069-87 (2013)


Article DOI: 10.1021/jm400380m
BindingDB Entry DOI: 10.7270/Q2HM59V9
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK4


(Homo sapiens (Human))
BDBM50437849
PNG
(CHEMBL2407748)
Show SMILES COc1ccc2NC(=O)\C(=C\c3ccc4c(\C=C\c5cccnc5)n[nH]c4c3)c2c1
Show InChI InChI=1S/C24H18N4O2/c1-30-17-6-9-21-19(13-17)20(24(29)26-21)11-16-4-7-18-22(27-28-23(18)12-16)8-5-15-3-2-10-25-14-15/h2-14H,1H3,(H,26,29)(H,27,28)/b8-5+,20-11+
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n/an/a 0.480n/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-tagged human PLK4 (1 to 391 amino acids) expressed in Escherichia coli using TMB as substrate after 30 mins by indirect ...


J Med Chem 56: 6069-87 (2013)


Article DOI: 10.1021/jm400380m
BindingDB Entry DOI: 10.7270/Q2HM59V9
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK4


(Homo sapiens (Human))
BDBM50044657
PNG
(CHEMBL3353347)
Show SMILES CN(C)Cc1ccc(\C=C\c2n[nH]c3cc(ccc23)[C@@H]2C[C@@]22C(=O)Nc3ccccc23)cc1 |r|
Show InChI InChI=1/C28H26N4O/c1-32(2)17-19-9-7-18(8-10-19)11-14-24-21-13-12-20(15-26(21)31-30-24)23-16-28(23)22-5-3-4-6-25(22)29-27(28)33/h3-15,23H,16-17H2,1-2H3,(H,29,33)(H,30,31)/b14-11+/t23-,28-/s2
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n/an/a 0.590n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of PLK4 (unknown origin) by ELISA


J Med Chem 58: 147-69 (2015)


BindingDB Entry DOI: 10.7270/Q2M0475V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK4


(Homo sapiens (Human))
BDBM50073584
PNG
(CHEMBL3408944)
Show SMILES COc1ccc2NC(=O)[C@@]3(C[C@H]3c3ccc4c(\C=C\c5ccc(CN6CCCCC6)cc5)n[nH]c4c3)c2c1 |r|
Show InChI InChI=1/C32H32N4O2/c1-38-24-11-14-29-26(18-24)32(31(37)33-29)19-27(32)23-10-12-25-28(34-35-30(25)17-23)13-9-21-5-7-22(8-6-21)20-36-15-3-2-4-16-36/h5-14,17-18,27H,2-4,15-16,19-20H2,1H3,(H,33,37)(H,34,35)/b13-9+/t27-,32-/s2
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n/an/a 0.600n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of PLK4 (unknown origin) by ELISA


J Med Chem 58: 147-69 (2015)


BindingDB Entry DOI: 10.7270/Q2M0475V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK4


(Homo sapiens (Human))
BDBM50437841
PNG
(CHEMBL2407900)
Show SMILES COc1ccc2NC(=O)\C(=C\c3ccc4c(\C=C\c5ccc(nc5)N5CCN(C)CC5)n[nH]c4c3)c2c1
Show InChI InChI=1S/C29H28N6O2/c1-34-11-13-35(14-12-34)28-10-5-19(18-30-28)4-8-26-22-7-3-20(16-27(22)33-32-26)15-24-23-17-21(37-2)6-9-25(23)31-29(24)36/h3-10,15-18H,11-14H2,1-2H3,(H,31,36)(H,32,33)/b8-4+,24-15+
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n/an/a 0.610n/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-tagged human PLK4 (1 to 391 amino acids) expressed in Escherichia coli using TMB as substrate after 30 mins by indirect ...


J Med Chem 56: 6069-87 (2013)


Article DOI: 10.1021/jm400380m
BindingDB Entry DOI: 10.7270/Q2HM59V9
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK4


(Homo sapiens (Human))
BDBM50073550
PNG
(CHEMBL3408954)
Show SMILES C[C@H]1CN(Cc2ccc(\C=C\c3n[nH]c4cc(ccc34)[C@@H]3C[C@@]33C(=O)Nc4ccccc34)cc2)C[C@@H](C)N1C |r|
Show InChI InChI=1/C33H35N5O/c1-21-18-38(19-22(2)37(21)3)20-24-10-8-23(9-11-24)12-15-29-26-14-13-25(16-31(26)36-35-29)28-17-33(28)27-6-4-5-7-30(27)34-32(33)39/h4-16,21-22,28H,17-20H2,1-3H3,(H,34,39)(H,35,36)/b15-12+/t21-,22+,28-,33-/s2
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n/an/a 0.640n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of PLK4 (unknown origin) by ELISA


J Med Chem 58: 147-69 (2015)


BindingDB Entry DOI: 10.7270/Q2M0475V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK4


(Homo sapiens (Human))
BDBM50044653
PNG
(CHEMBL3353351)
Show SMILES CN(C)Cc1ccc(\C=C\c2n[nH]c3cc(ccc23)[C@@H]2C[C@@]22C(=O)Nc3ccc(C)cc23)cc1 |r|
Show InChI InChI=1/C29H28N4O/c1-18-4-12-26-23(14-18)29(28(34)30-26)16-24(29)21-10-11-22-25(31-32-27(22)15-21)13-9-19-5-7-20(8-6-19)17-33(2)3/h4-15,24H,16-17H2,1-3H3,(H,30,34)(H,31,32)/b13-9+/t24-,29-/s2
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n/an/a 0.710n/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal GST-tagged PLK4 (1 to 391 residues) expressed in Escherichia coli incubated for 30 mins by ELISA method


J Med Chem 58: 130-46 (2015)


Article DOI: 10.1021/jm5005336
BindingDB Entry DOI: 10.7270/Q2125V9W
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK4


(Homo sapiens (Human))
BDBM50044665
PNG
(CHEMBL3353341)
Show SMILES COc1ccc2NC(=O)[C@@]3(C[C@H]3c3ccc4c(\C=C\c5ccc(nc5)N5CCN(C)CC5)n[nH]c4c3)c2c1 |r|
Show InChI InChI=1/C30H30N6O2/c1-35-11-13-36(14-12-35)28-10-4-19(18-31-28)3-8-25-22-7-5-20(15-27(22)34-33-25)24-17-30(24)23-16-21(38-2)6-9-26(23)32-29(30)37/h3-10,15-16,18,24H,11-14,17H2,1-2H3,(H,32,37)(H,33,34)/b8-3+/t24-,30-/s2
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n/an/a 0.75n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of PLK4 (unknown origin) by ELISA


J Med Chem 58: 147-69 (2015)


BindingDB Entry DOI: 10.7270/Q2M0475V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK4


(Homo sapiens (Human))
BDBM50044652
PNG
(CHEMBL3353352)
Show SMILES CN(C)Cc1ccc(\C=C\c2n[nH]c3cc(ccc23)[C@@H]2C[C@@]22C(=O)Nc3ccc(F)cc23)cc1 |r|
Show InChI InChI=1/C28H25FN4O/c1-33(2)16-18-5-3-17(4-6-18)7-11-24-21-10-8-19(13-26(21)32-31-24)23-15-28(23)22-14-20(29)9-12-25(22)30-27(28)34/h3-14,23H,15-16H2,1-2H3,(H,30,34)(H,31,32)/b11-7+/t23-,28-/s2
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n/an/a 0.790n/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal GST-tagged PLK4 (1 to 391 residues) expressed in Escherichia coli incubated for 30 mins by ELISA method


J Med Chem 58: 130-46 (2015)


Article DOI: 10.1021/jm5005336
BindingDB Entry DOI: 10.7270/Q2125V9W
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK4


(Homo sapiens (Human))
BDBM50437840
PNG
(CHEMBL2407744)
Show SMILES OC(=O)c1ccc(\C=C\c2n[nH]c3cc(\C=C4\C(=O)Nc5ccccc45)ccc23)cc1
Show InChI InChI=1S/C25H17N3O3/c29-24-20(18-3-1-2-4-21(18)26-24)13-16-7-11-19-22(27-28-23(19)14-16)12-8-15-5-9-17(10-6-15)25(30)31/h1-14H,(H,26,29)(H,27,28)(H,30,31)/b12-8+,20-13+
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EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-tagged human PLK4 (1 to 391 amino acids) expressed in Escherichia coli using TMB as substrate after 30 mins by indirect ...


J Med Chem 56: 6069-87 (2013)


Article DOI: 10.1021/jm400380m
BindingDB Entry DOI: 10.7270/Q2HM59V9
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK4


(Homo sapiens (Human))
BDBM50044674
PNG
(CHEMBL3353355)
Show SMILES COc1ccc2NC(=O)[C@@]3(C[C@H]3c3ccc4c(\C=C\c5ccc(CN6CCOCC6)cc5)n[nH]c4c3)c2c1 |r|
Show InChI InChI=1/C31H30N4O3/c1-37-23-8-11-28-25(17-23)31(30(36)32-28)18-26(31)22-7-9-24-27(33-34-29(24)16-22)10-6-20-2-4-21(5-3-20)19-35-12-14-38-15-13-35/h2-11,16-17,26H,12-15,18-19H2,1H3,(H,32,36)(H,33,34)/b10-6+/t26-,31-/s2
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TBA

Curated by ChEMBL


Assay Description
Inhibition of PLK4 (unknown origin) by ELISA


J Med Chem 58: 147-69 (2015)


BindingDB Entry DOI: 10.7270/Q2M0475V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK4


(Homo sapiens (Human))
BDBM50044662
PNG
(CHEMBL3353361)
Show SMILES O=C1Nc2ccccc2[C@]11C[C@H]1c1ccc2c(\C=C\c3ccc(CN4CCCC4)cc3)n[nH]c2c1 |r|
Show InChI InChI=1/C30H28N4O/c35-29-30(24-5-1-2-6-27(24)31-29)18-25(30)22-12-13-23-26(32-33-28(23)17-22)14-11-20-7-9-21(10-8-20)19-34-15-3-4-16-34/h1-2,5-14,17,25H,3-4,15-16,18-19H2,(H,31,35)(H,32,33)/b14-11+/t25-,30-/s2
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n/an/a 0.900n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of PLK4 (unknown origin) by ELISA


J Med Chem 58: 147-69 (2015)


BindingDB Entry DOI: 10.7270/Q2M0475V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK4


(Homo sapiens (Human))
BDBM50437845
PNG
(CHEMBL2407895)
Show SMILES Oc1ccc2NC(=O)\C(=C\c3ccc4c(\C=C\c5ccncc5)n[nH]c4c3)c2c1
Show InChI InChI=1S/C23H16N4O2/c28-16-3-6-20-18(13-16)19(23(29)25-20)11-15-1-4-17-21(26-27-22(17)12-15)5-2-14-7-9-24-10-8-14/h1-13,28H,(H,25,29)(H,26,27)/b5-2+,19-11+
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EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-tagged human PLK4 (1 to 391 amino acids) expressed in Escherichia coli using TMB as substrate after 30 mins by indirect ...


J Med Chem 56: 6069-87 (2013)


Article DOI: 10.1021/jm400380m
BindingDB Entry DOI: 10.7270/Q2HM59V9
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK4


(Homo sapiens (Human))
BDBM50073555
PNG
(CHEMBL3408941)
Show SMILES O=C1Nc2ccccc2[C@]11C[C@H]1c1ccc2c(\C=C\c3ccc(cc3)N3CCNCC3)n[nH]c2c1 |r|
Show InChI InChI=1/C29H27N5O/c35-28-29(23-3-1-2-4-26(23)31-28)18-24(29)20-8-11-22-25(32-33-27(22)17-20)12-7-19-5-9-21(10-6-19)34-15-13-30-14-16-34/h1-12,17,24,30H,13-16,18H2,(H,31,35)(H,32,33)/b12-7+/t24-,29-/s2
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n/an/a 0.900n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of PLK4 (unknown origin) by ELISA


J Med Chem 58: 147-69 (2015)


BindingDB Entry DOI: 10.7270/Q2M0475V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK4


(Homo sapiens (Human))
BDBM50044667
PNG
(CHEMBL3353362)
Show SMILES O=C1Nc2ccccc2[C@]11C[C@H]1c1ccc2c(\C=C\c3ccc(CN4CCCCC4)cc3)n[nH]c2c1 |r|
Show InChI InChI=1/C31H30N4O/c36-30-31(25-6-2-3-7-28(25)32-30)19-26(31)23-13-14-24-27(33-34-29(24)18-23)15-12-21-8-10-22(11-9-21)20-35-16-4-1-5-17-35/h2-3,6-15,18,26H,1,4-5,16-17,19-20H2,(H,32,36)(H,33,34)/b15-12+/t26-,31-/s2
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n/an/a 0.900n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of PLK4 (unknown origin) by ELISA


J Med Chem 58: 147-69 (2015)


BindingDB Entry DOI: 10.7270/Q2M0475V
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50081539
PNG
(CHEMBL3422104)
Show SMILES CC(C)CNc1nc(cn2c(cnc12)-c1ccc(cc1)C(=O)NC1CC1)-c1cccc2ncccc12
Show InChI InChI=1S/C29H28N6O/c1-18(2)15-31-27-28-32-16-26(19-8-10-20(11-9-19)29(36)33-21-12-13-21)35(28)17-25(34-27)23-5-3-7-24-22(23)6-4-14-30-24/h3-11,14,16-18,21H,12-13,15H2,1-2H3,(H,31,34)(H,33,36)
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n/an/a 1n/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of human TTK


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
BindingDB Entry DOI: 10.7270/Q2Q52RCN
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK4


(Homo sapiens (Human))
BDBM50044657
PNG
(CHEMBL3353347)
Show SMILES CN(C)Cc1ccc(\C=C\c2n[nH]c3cc(ccc23)[C@@H]2C[C@@]22C(=O)Nc3ccccc23)cc1 |r|
Show InChI InChI=1/C28H26N4O/c1-32(2)17-19-9-7-18(8-10-19)11-14-24-21-13-12-20(15-26(21)31-30-24)23-16-28(23)22-5-3-4-6-25(22)29-27(28)33/h3-15,23H,16-17H2,1-2H3,(H,29,33)(H,30,31)/b14-11+/t23-,28-/s2
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TBA

Curated by ChEMBL


Assay Description
Inhibition of PLK4 (unknown origin) by ELISA


J Med Chem 58: 147-69 (2015)


BindingDB Entry DOI: 10.7270/Q2M0475V
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50081597
PNG
(CHEMBL3422095)
Show SMILES [H][C@]12CC[C@@]([H])(CC(O)C1)N2c1ccc(cc1)-c1n[nH]c2ccc(cc12)C(=O)N[C@@H](C1CCCC1)c1ncccn1 |r,@:7|
Show InChI InChI=1/C31H34N6O2/c38-25-17-23-11-12-24(18-25)37(23)22-9-6-20(7-10-22)28-26-16-21(8-13-27(26)35-36-28)31(39)34-29(19-4-1-2-5-19)30-32-14-3-15-33-30/h3,6-10,13-16,19,23-25,29,38H,1-2,4-5,11-12,17-18H2,(H,34,39)(H,35,36)/t23-,24-,29-/s2
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EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by ind...


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
BindingDB Entry DOI: 10.7270/Q2Q52RCN
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK4


(Homo sapiens (Human))
BDBM50044656
PNG
(CHEMBL3353348)
Show SMILES COc1ccc2NC(=O)[C@@]3(C[C@H]3c3ccc4c(\C=C\c5ccc(CN(C)C)cc5)n[nH]c4c3)c2c1 |r|
Show InChI InChI=1/C29H28N4O2/c1-33(2)17-19-6-4-18(5-7-19)8-12-25-22-11-9-20(14-27(22)32-31-25)24-16-29(24)23-15-21(35-3)10-13-26(23)30-28(29)34/h4-15,24H,16-17H2,1-3H3,(H,30,34)(H,31,32)/b12-8+/t24-,29-/s2
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EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal GST-tagged PLK4 (1 to 391 residues) expressed in Escherichia coli incubated for 30 mins by ELISA method


J Med Chem 58: 130-46 (2015)


Article DOI: 10.1021/jm5005336
BindingDB Entry DOI: 10.7270/Q2125V9W
More data for this
Ligand-Target Pair
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