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11 similar compounds to monomer 50192008

Compile data set for download or QSAR
Wt: 1327.6
BDBM50192016
Wt: 1019.2
BDBM50192018
Wt: 522.6
BDBM50192021
Wt: 441.5
BDBM50192022
Wt: 505.5
BDBM50192007
Wt: 1384.7
BDBM50192013
Wt: 1425.7
BDBM50192014
Wt: 1087.2
BDBM50192019
Wt: 566.6
BDBM50192005
Wt: 503.5
BDBM50192006
Wt: 1299.6
BDBM50192015

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 35 hits for monomerid = 50192016,50192018,50192021,50192022,50192007,50192013,50192014,50192019,50192005,50192006,50192015   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Somatostatin receptor type 2


(Homo sapiens (Human))
BDBM50192018
PNG
(CHEMBL3350037)
Show SMILES C[C@@H](O)[C@H](CO)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1
Show InChI InChI=1S/C49H66N10O10S2/c1-28(61)39(25-60)56-48(68)41-27-71-70-26-40(57-43(63)34(51)21-30-13-5-3-6-14-30)47(67)54-37(22-31-15-7-4-8-16-31)45(65)55-38(23-32-24-52-35-18-10-9-17-33(32)35)46(66)53-36(19-11-12-20-50)44(64)59-42(29(2)62)49(69)58-41/h3-10,13-18,24,28-29,34,36-42,52,60-62H,11-12,19-23,25-27,50-51H2,1-2H3,(H,53,66)(H,54,67)(H,55,65)(H,56,68)(H,57,63)(H,58,69)(H,59,64)/t28-,29-,34-,36+,37+,38-,39+,40+,41+,42+/m1/s1
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0.501n/an/an/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Binding affinity for SSTR2 receptors of rat cortex membranes was determined by using [125I][Tyr3]-octreotide radioligand


Bioorg Med Chem Lett 8: 1207-10 (1999)


Article DOI: 10.1016/s0960-894x(98)00187-5
BindingDB Entry DOI: 10.7270/Q2DB834V
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50192022
PNG
(CHEMBL3921885)
Show SMILES Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(F)cc3F)C2)nnc1-c1cccnc1
Show InChI InChI=1S/C23H25F2N5S/c1-29-21(16-4-2-8-26-14-16)27-28-22(29)31-11-3-9-30-10-7-23(15-30)13-19(23)18-6-5-17(24)12-20(18)25/h2,4-6,8,12,14,19H,3,7,9-11,13,15H2,1H3/t19-,23+/m1/s1
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1.30n/an/an/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO-K1 cell membranes after 90 mins by liquid scintillation counting


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50192022
PNG
(CHEMBL3921885)
Show SMILES Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(F)cc3F)C2)nnc1-c1cccnc1
Show InChI InChI=1S/C23H25F2N5S/c1-29-21(16-4-2-8-26-14-16)27-28-22(29)31-11-3-9-30-10-7-23(15-30)13-19(23)18-6-5-17(24)12-20(18)25/h2,4-6,8,12,14,19H,3,7,9-11,13,15H2,1H3/t19-,23+/m1/s1
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1.5n/an/an/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Antagonist activity at human dopamine D3 receptor expressed in CHO cell membranes after 90 mins in presence of quinelorane by [35S]-GTPgammaS binding...


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50192021
PNG
(CHEMBL3963243)
Show SMILES Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)nnc1C1CCN(CC1)C(N)=O
Show InChI InChI=1S/C25H33F3N6OS/c1-32-21(18-7-11-34(12-8-18)22(29)35)30-31-23(32)36-14-2-10-33-13-9-24(16-33)15-20(24)17-3-5-19(6-4-17)25(26,27)28/h3-6,18,20H,2,7-16H2,1H3,(H2,29,35)/t20-,24+/m1/s1
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2.60n/an/an/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Antagonist activity at human dopamine D3 receptor expressed in CHO cell membranes after 90 mins in presence of quinelorane by [35S]-GTPgammaS binding...


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50192021
PNG
(CHEMBL3963243)
Show SMILES Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)nnc1C1CCN(CC1)C(N)=O
Show InChI InChI=1S/C25H33F3N6OS/c1-32-21(18-7-11-34(12-8-18)22(29)35)30-31-23(32)36-14-2-10-33-13-9-24(16-33)15-20(24)17-3-5-19(6-4-17)25(26,27)28/h3-6,18,20H,2,7-16H2,1H3,(H2,29,35)/t20-,24+/m1/s1
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7.40n/an/an/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO-K1 cell membranes after 90 mins by liquid scintillation counting


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50192021
PNG
(CHEMBL3963243)
Show SMILES Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)nnc1C1CCN(CC1)C(N)=O
Show InChI InChI=1S/C25H33F3N6OS/c1-32-21(18-7-11-34(12-8-18)22(29)35)30-31-23(32)36-14-2-10-33-13-9-24(16-33)15-20(24)17-3-5-19(6-4-17)25(26,27)28/h3-6,18,20H,2,7-16H2,1H3,(H2,29,35)/t20-,24+/m1/s1
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66n/an/an/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Activity at human muscarinic acetylcholine receptor M1 transfected in CHO-K1 cells assessed as intracellular calcium levels in presence of acetylchol...


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50192022
PNG
(CHEMBL3921885)
Show SMILES Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(F)cc3F)C2)nnc1-c1cccnc1
Show InChI InChI=1S/C23H25F2N5S/c1-29-21(16-4-2-8-26-14-16)27-28-22(29)31-11-3-9-30-10-7-23(15-30)13-19(23)18-6-5-17(24)12-20(18)25/h2,4-6,8,12,14,19H,3,7,9-11,13,15H2,1H3/t19-,23+/m1/s1
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389n/an/an/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Antagonist activity at human dopamine D2L receptor expressed in CHO cells coexpressing Galpha16 assessed as inhibition of dopamine-induced Ca2+ stimu...


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50192022
PNG
(CHEMBL3921885)
Show SMILES Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(F)cc3F)C2)nnc1-c1cccnc1
Show InChI InChI=1S/C23H25F2N5S/c1-29-21(16-4-2-8-26-14-16)27-28-22(29)31-11-3-9-30-10-7-23(15-30)13-19(23)18-6-5-17(24)12-20(18)25/h2,4-6,8,12,14,19H,3,7,9-11,13,15H2,1H3/t19-,23+/m1/s1
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525n/an/an/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiperone from human dopamine D2 receptor expressed in CHO-K1 cell membranes coexpressing Galpha16 after 120 mins by liquid scin...


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50192021
PNG
(CHEMBL3963243)
Show SMILES Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)nnc1C1CCN(CC1)C(N)=O
Show InChI InChI=1S/C25H33F3N6OS/c1-32-21(18-7-11-34(12-8-18)22(29)35)30-31-23(32)36-14-2-10-33-13-9-24(16-33)15-20(24)17-3-5-19(6-4-17)25(26,27)28/h3-6,18,20H,2,7-16H2,1H3,(H2,29,35)/t20-,24+/m1/s1
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676n/an/an/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Activity at human muscarinic acetylcholine receptor M3 transfected in CHO-K1 cells assessed as intracellular calcium levels in presence of acetylchol...


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50192021
PNG
(CHEMBL3963243)
Show SMILES Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)nnc1C1CCN(CC1)C(N)=O
Show InChI InChI=1S/C25H33F3N6OS/c1-32-21(18-7-11-34(12-8-18)22(29)35)30-31-23(32)36-14-2-10-33-13-9-24(16-33)15-20(24)17-3-5-19(6-4-17)25(26,27)28/h3-6,18,20H,2,7-16H2,1H3,(H2,29,35)/t20-,24+/m1/s1
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1.00E+3n/an/an/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiperone from human dopamine D2 receptor expressed in CHO-K1 cell membranes coexpressing Galpha16 after 120 mins by liquid scin...


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50192021
PNG
(CHEMBL3963243)
Show SMILES Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)nnc1C1CCN(CC1)C(N)=O
Show InChI InChI=1S/C25H33F3N6OS/c1-32-21(18-7-11-34(12-8-18)22(29)35)30-31-23(32)36-14-2-10-33-13-9-24(16-33)15-20(24)17-3-5-19(6-4-17)25(26,27)28/h3-6,18,20H,2,7-16H2,1H3,(H2,29,35)/t20-,24+/m1/s1
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1.18E+3n/an/an/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Antagonist activity at human dopamine D2L receptor expressed in CHO cells coexpressing Galpha16 assessed as inhibition of dopamine-induced Ca2+ stimu...


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
Leukocyte surface antigen CD47


(Homo sapiens (Human))
BDBM50192016
PNG
(CHEMBL3939184)
Show SMILES CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](N)CCCCN)C(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@H](CCCCN)C(O)=O
Show InChI InChI=1S/C65H98N16O12S/c1-37(2)53(62(90)75-48(28-32-94-6)58(86)79-52(35-42-36-72-46-21-11-10-19-44(42)46)59(87)73-39(5)55(83)76-49(64(92)93)22-13-15-30-67)81-63(91)54(38(3)4)80-61(89)51(34-41-24-26-43(82)27-25-41)78-60(88)50(33-40-17-8-7-9-18-40)77-57(85)47(23-16-31-71-65(69)70)74-56(84)45(68)20-12-14-29-66/h7-11,17-19,21,24-27,36-39,45,47-54,72,82H,12-16,20,22-23,28-35,66-68H2,1-6H3,(H,73,87)(H,74,84)(H,75,90)(H,76,83)(H,77,85)(H,78,88)(H,79,86)(H,80,89)(H,81,91)(H,92,93)(H4,69,70,71)/t39-,45+,47-,48-,49+,50-,51-,52-,53-,54-/m0/s1
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n/an/an/a 2.70E+4n/an/an/an/an/a



Sorbonne Universit£s

Curated by ChEMBL


Assay Description
Binding affinity to CD47 receptor in human biotinylated MEC1 cell membranes by biolayer interferometry


J Med Chem 59: 8412-21 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00781
BindingDB Entry DOI: 10.7270/Q2251M4K
More data for this
Ligand-Target Pair
Somatostatin receptor type 2


(Homo sapiens (Human))
BDBM50192018
PNG
(CHEMBL3350037)
Show SMILES C[C@@H](O)[C@H](CO)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1
Show InChI InChI=1S/C49H66N10O10S2/c1-28(61)39(25-60)56-48(68)41-27-71-70-26-40(57-43(63)34(51)21-30-13-5-3-6-14-30)47(67)54-37(22-31-15-7-4-8-16-31)45(65)55-38(23-32-24-52-35-18-10-9-17-33(32)35)46(66)53-36(19-11-12-20-50)44(64)59-42(29(2)62)49(69)58-41/h3-10,13-18,24,28-29,34,36-42,52,60-62H,11-12,19-23,25-27,50-51H2,1-2H3,(H,53,66)(H,54,67)(H,55,65)(H,56,68)(H,57,63)(H,58,69)(H,59,64)/t28-,29-,34-,36+,37+,38-,39+,40+,41+,42+/m1/s1
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n/an/an/a 0.610n/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Binding affinity to human SST2 receptor


Bioorg Med Chem 24: 4936-4948 (2016)


Article DOI: 10.1016/j.bmc.2016.08.001
BindingDB Entry DOI: 10.7270/Q2XD13N8
More data for this
Ligand-Target Pair
Somatostatin receptor type 2


(Homo sapiens (Human))
BDBM50192019
PNG
(CHEMBL3966064)
Show SMILES C[C@@H](O)[C@H](CO)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c([nH]c3ccccc23)C(F)(F)F)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1
Show InChI InChI=1S/C50H65F3N10O10S2/c1-27(65)38(24-64)60-48(72)40-26-75-74-25-39(61-43(67)33(55)21-29-13-5-3-6-14-29)47(71)58-36(22-30-15-7-4-8-16-30)45(69)59-37(23-32-31-17-9-10-18-34(31)56-42(32)50(51,52)53)46(70)57-35(19-11-12-20-54)44(68)63-41(28(2)66)49(73)62-40/h3-10,13-18,27-28,33,35-41,56,64-66H,11-12,19-26,54-55H2,1-2H3,(H,57,70)(H,58,71)(H,59,69)(H,60,72)(H,61,67)(H,62,73)(H,63,68)/t27-,28-,33-,35+,36+,37-,38+,39+,40+,41+/m1/s1
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n/an/an/a 16n/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Binding affinity to human SST2 receptor


Bioorg Med Chem 24: 4936-4948 (2016)


Article DOI: 10.1016/j.bmc.2016.08.001
BindingDB Entry DOI: 10.7270/Q2XD13N8
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50192021
PNG
(CHEMBL3963243)
Show SMILES Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)nnc1C1CCN(CC1)C(N)=O
Show InChI InChI=1S/C25H33F3N6OS/c1-32-21(18-7-11-34(12-8-18)22(29)35)30-31-23(32)36-14-2-10-33-13-9-24(16-33)15-20(24)17-3-5-19(6-4-17)25(26,27)28/h3-6,18,20H,2,7-16H2,1H3,(H2,29,35)/t20-,24+/m1/s1
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n/an/a>1.70E+4n/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 expressed in microsomes using 7BQ as substrate after 10 mins by P450 cypex assay


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50192022
PNG
(CHEMBL3921885)
Show SMILES Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(F)cc3F)C2)nnc1-c1cccnc1
Show InChI InChI=1S/C23H25F2N5S/c1-29-21(16-4-2-8-26-14-16)27-28-22(29)31-11-3-9-30-10-7-23(15-30)13-19(23)18-6-5-17(24)12-20(18)25/h2,4-6,8,12,14,19H,3,7,9-11,13,15H2,1H3/t19-,23+/m1/s1
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n/an/a 2.80E+3n/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Inhibition of human ERG transfected in HEK293 cells assessed as reduction in tail current by patch clamp assay


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
Somatostatin receptor type 2


(Homo sapiens (Human))
BDBM50192018
PNG
(CHEMBL3350037)
Show SMILES C[C@@H](O)[C@H](CO)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1
Show InChI InChI=1S/C49H66N10O10S2/c1-28(61)39(25-60)56-48(68)41-27-71-70-26-40(57-43(63)34(51)21-30-13-5-3-6-14-30)47(67)54-37(22-31-15-7-4-8-16-31)45(65)55-38(23-32-24-52-35-18-10-9-17-33(32)35)46(66)53-36(19-11-12-20-50)44(64)59-42(29(2)62)49(69)58-41/h3-10,13-18,24,28-29,34,36-42,52,60-62H,11-12,19-23,25-27,50-51H2,1-2H3,(H,53,66)(H,54,67)(H,55,65)(H,56,68)(H,57,63)(H,58,69)(H,59,64)/t28-,29-,34-,36+,37+,38-,39+,40+,41+,42+/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Binding affinity for SSTR2 receptors of rat cortex membranes was determined by using Y-labelled SMT487 radioligand


Bioorg Med Chem Lett 8: 1207-10 (1999)


Article DOI: 10.1016/s0960-894x(98)00187-5
BindingDB Entry DOI: 10.7270/Q2DB834V
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50192022
PNG
(CHEMBL3921885)
Show SMILES Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(F)cc3F)C2)nnc1-c1cccnc1
Show InChI InChI=1S/C23H25F2N5S/c1-29-21(16-4-2-8-26-14-16)27-28-22(29)31-11-3-9-30-10-7-23(15-30)13-19(23)18-6-5-17(24)12-20(18)25/h2,4-6,8,12,14,19H,3,7,9-11,13,15H2,1H3/t19-,23+/m1/s1
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n/an/a 2.75E+3n/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Inhibition of human ERG transfected in HEK293 cells assessed as reduction in tail current by patch clamp assay


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50192021
PNG
(CHEMBL3963243)
Show SMILES Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)nnc1C1CCN(CC1)C(N)=O
Show InChI InChI=1S/C25H33F3N6OS/c1-32-21(18-7-11-34(12-8-18)22(29)35)30-31-23(32)36-14-2-10-33-13-9-24(16-33)15-20(24)17-3-5-19(6-4-17)25(26,27)28/h3-6,18,20H,2,7-16H2,1H3,(H2,29,35)/t20-,24+/m1/s1
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n/an/a 3.31E+3n/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Inhibition of human ERG transfected in HEK293 cells assessed as reduction in tail current by patch clamp assay


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50192021
PNG
(CHEMBL3963243)
Show SMILES Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)nnc1C1CCN(CC1)C(N)=O
Show InChI InChI=1S/C25H33F3N6OS/c1-32-21(18-7-11-34(12-8-18)22(29)35)30-31-23(32)36-14-2-10-33-13-9-24(16-33)15-20(24)17-3-5-19(6-4-17)25(26,27)28/h3-6,18,20H,2,7-16H2,1H3,(H2,29,35)/t20-,24+/m1/s1
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n/an/a>1.70E+4n/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9 expressed in microsomes using FCA as substrate after 10 mins by P450 cypex assay


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50192021
PNG
(CHEMBL3963243)
Show SMILES Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)nnc1C1CCN(CC1)C(N)=O
Show InChI InChI=1S/C25H33F3N6OS/c1-32-21(18-7-11-34(12-8-18)22(29)35)30-31-23(32)36-14-2-10-33-13-9-24(16-33)15-20(24)17-3-5-19(6-4-17)25(26,27)28/h3-6,18,20H,2,7-16H2,1H3,(H2,29,35)/t20-,24+/m1/s1
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n/an/a>1.70E+4n/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19 expressed in microsomes using BMC as substrate after 10 mins by P450 cypex assay


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50192021
PNG
(CHEMBL3963243)
Show SMILES Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)nnc1C1CCN(CC1)C(N)=O
Show InChI InChI=1S/C25H33F3N6OS/c1-32-21(18-7-11-34(12-8-18)22(29)35)30-31-23(32)36-14-2-10-33-13-9-24(16-33)15-20(24)17-3-5-19(6-4-17)25(26,27)28/h3-6,18,20H,2,7-16H2,1H3,(H2,29,35)/t20-,24+/m1/s1
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n/an/a>1.70E+4n/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2 expressed in microsomes using ER as substrate after 10 mins by P450 cypex assay


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50192021
PNG
(CHEMBL3963243)
Show SMILES Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)nnc1C1CCN(CC1)C(N)=O
Show InChI InChI=1S/C25H33F3N6OS/c1-32-21(18-7-11-34(12-8-18)22(29)35)30-31-23(32)36-14-2-10-33-13-9-24(16-33)15-20(24)17-3-5-19(6-4-17)25(26,27)28/h3-6,18,20H,2,7-16H2,1H3,(H2,29,35)/t20-,24+/m1/s1
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n/an/a>1.70E+4n/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6 expressed in microsomes using MMC as substrate after 10 mins by P450 cypex assay


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50192021
PNG
(CHEMBL3963243)
Show SMILES Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)nnc1C1CCN(CC1)C(N)=O
Show InChI InChI=1S/C25H33F3N6OS/c1-32-21(18-7-11-34(12-8-18)22(29)35)30-31-23(32)36-14-2-10-33-13-9-24(16-33)15-20(24)17-3-5-19(6-4-17)25(26,27)28/h3-6,18,20H,2,7-16H2,1H3,(H2,29,35)/t20-,24+/m1/s1
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n/an/a>1.70E+4n/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 expressed in microsomes using DEF as substrate after 10 mins by P450 cypex assay


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor


(Homo sapiens (Human))
BDBM50192005
PNG
(CHEMBL3947262)
Show SMILES CN1CCN(CC1)c1ccccc1CNC(=O)c1ccc(F)c(NC(=O)c2cnn3cc(ccc23)-c2ccnn2C)c1
Show InChI InChI=1S/C31H31FN8O2/c1-37-13-15-39(16-14-37)28-6-4-3-5-22(28)18-33-30(41)21-7-9-25(32)26(17-21)36-31(42)24-19-35-40-20-23(8-10-29(24)40)27-11-12-34-38(27)2/h3-12,17,19-20H,13-16,18H2,1-2H3,(H,33,41)(H,36,42)
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n/an/a 1.20n/an/an/an/an/an/a



Novartis Institutes of Biomedical Research (NIBR)

Curated by ChEMBL


Assay Description
Inhibition of PDGFRalpha kinase domain (unknown origin) assessed as reduction in probe peptide substrate phosphorylation by capillary electrophoresis


J Med Chem 59: 7901-14 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00703
BindingDB Entry DOI: 10.7270/Q25X2BW1
More data for this
Ligand-Target Pair
Leukocyte surface antigen CD47


(Homo sapiens (Human))
BDBM50192014
PNG
(CHEMBL3891508)
Show SMILES CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O
Show InChI InChI=1S/C70H108N18O12S/c1-41(2)58(68(99)83-54(31-36-101-6)64(95)86-57(39-46-40-78-49-22-11-10-21-48(46)49)66(97)82-52(25-14-17-34-73)62(93)80-50(60(74)91)23-12-15-32-71)88-69(100)59(42(3)4)87-67(98)56(38-45-27-29-47(90)30-28-45)85-65(96)55(37-44-19-8-7-9-20-44)84-63(94)53(26-18-35-77-70(75)76)81-61(92)51(79-43(5)89)24-13-16-33-72/h7-11,19-22,27-30,40-42,50-59,78,90H,12-18,23-26,31-39,71-73H2,1-6H3,(H2,74,91)(H,79,89)(H,80,93)(H,81,92)(H,82,97)(H,83,99)(H,84,94)(H,85,96)(H,86,95)(H,87,98)(H,88,100)(H4,75,76,77)/t50-,51-,52-,53-,54-,55-,56-,57-,58-,59-/m0/s1
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n/an/an/a 4.00E+4n/an/an/an/an/a



Sorbonne Universit£s

Curated by ChEMBL


Assay Description
Binding affinity to CD47 receptor in human biotinylated MEC1 cell membranes by biolayer interferometry


J Med Chem 59: 8412-21 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00781
BindingDB Entry DOI: 10.7270/Q2251M4K
More data for this
Ligand-Target Pair
Leukocyte surface antigen CD47


(Homo sapiens (Human))
BDBM50192015
PNG
(CHEMBL3900522)
Show SMILES CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](N)CCCCN)C(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(O)=O
Show InChI InChI=1S/C65H98N14O12S/c1-38(2)54(63(88)73-49(29-33-92-6)59(84)77-53(36-43-37-70-47-22-11-10-20-45(43)47)61(86)72-48(23-13-16-31-67)58(83)74-50(65(90)91)24-14-17-32-68)79-64(89)55(39(3)4)78-62(87)52(35-42-25-27-44(80)28-26-42)76-60(85)51(34-41-18-8-7-9-19-41)75-56(81)40(5)71-57(82)46(69)21-12-15-30-66/h7-11,18-20,22,25-28,37-40,46,48-55,70,80H,12-17,21,23-24,29-36,66-69H2,1-6H3,(H,71,82)(H,72,86)(H,73,88)(H,74,83)(H,75,81)(H,76,85)(H,77,84)(H,78,87)(H,79,89)(H,90,91)/t40-,46+,48-,49-,50+,51-,52-,53-,54-,55-/m0/s1
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n/an/an/a 6.20E+3n/an/an/an/an/a



Sorbonne Universit£s

Curated by ChEMBL


Assay Description
Binding affinity to CD47 receptor in human biotinylated MEC1 cell membranes by biolayer interferometry


J Med Chem 59: 8412-21 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00781
BindingDB Entry DOI: 10.7270/Q2251M4K
More data for this
Ligand-Target Pair
Leukocyte surface antigen CD47


(Homo sapiens (Human))
BDBM50192013
PNG
(CHEMBL3974452)
Show SMILES CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCCN)C(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(O)=O
Show InChI InChI=1S/C68H105N17O12S/c1-40(2)56(65(94)79-51(30-35-98-5)61(90)83-55(38-44-39-76-48-22-10-9-20-46(44)48)63(92)78-49(23-12-15-32-70)59(88)80-52(67(96)97)24-13-16-33-71)85-66(95)57(41(3)4)84-64(93)54(37-43-26-28-45(86)29-27-43)82-62(91)53(36-42-18-7-6-8-19-42)81-60(89)50(25-17-34-75-68(73)74)77-58(87)47(72)21-11-14-31-69/h6-10,18-20,22,26-29,39-41,47,49-57,76,86H,11-17,21,23-25,30-38,69-72H2,1-5H3,(H,77,87)(H,78,92)(H,79,94)(H,80,88)(H,81,89)(H,82,91)(H,83,90)(H,84,93)(H,85,95)(H,96,97)(H4,73,74,75)/t47-,49-,50-,51-,52-,53-,54-,55-,56-,57-/m0/s1
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n/an/an/a 2.28E+3n/an/an/an/an/a



Sorbonne Universit£s

Curated by ChEMBL


Assay Description
Binding affinity to CD47 receptor in human NT.115-labeled MEC1 cell membranes after 5 mins by MST assay


J Med Chem 59: 8412-21 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00781
BindingDB Entry DOI: 10.7270/Q2251M4K
More data for this
Ligand-Target Pair
Leukocyte surface antigen CD47


(Homo sapiens (Human))
BDBM50192014
PNG
(CHEMBL3891508)
Show SMILES CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O
Show InChI InChI=1S/C70H108N18O12S/c1-41(2)58(68(99)83-54(31-36-101-6)64(95)86-57(39-46-40-78-49-22-11-10-21-48(46)49)66(97)82-52(25-14-17-34-73)62(93)80-50(60(74)91)23-12-15-32-71)88-69(100)59(42(3)4)87-67(98)56(38-45-27-29-47(90)30-28-45)85-65(96)55(37-44-19-8-7-9-20-44)84-63(94)53(26-18-35-77-70(75)76)81-61(92)51(79-43(5)89)24-13-16-33-72/h7-11,19-22,27-30,40-42,50-59,78,90H,12-18,23-26,31-39,71-73H2,1-6H3,(H2,74,91)(H,79,89)(H,80,93)(H,81,92)(H,82,97)(H,83,99)(H,84,94)(H,85,96)(H,86,95)(H,87,98)(H,88,100)(H4,75,76,77)/t50-,51-,52-,53-,54-,55-,56-,57-,58-,59-/m0/s1
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n/an/an/a 1.20E+3n/an/an/an/an/a



Sorbonne Universit£s

Curated by ChEMBL


Assay Description
Binding affinity to CD47 receptor in human NT.115-labeled MEC1 cell membranes after 5 mins by MST assay


J Med Chem 59: 8412-21 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00781
BindingDB Entry DOI: 10.7270/Q2251M4K
More data for this
Ligand-Target Pair
Leukocyte surface antigen CD47


(Homo sapiens (Human))
BDBM50192013
PNG
(CHEMBL3974452)
Show SMILES CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCCN)C(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(O)=O
Show InChI InChI=1S/C68H105N17O12S/c1-40(2)56(65(94)79-51(30-35-98-5)61(90)83-55(38-44-39-76-48-22-10-9-20-46(44)48)63(92)78-49(23-12-15-32-70)59(88)80-52(67(96)97)24-13-16-33-71)85-66(95)57(41(3)4)84-64(93)54(37-43-26-28-45(86)29-27-43)82-62(91)53(36-42-18-7-6-8-19-42)81-60(89)50(25-17-34-75-68(73)74)77-58(87)47(72)21-11-14-31-69/h6-10,18-20,22,26-29,39-41,47,49-57,76,86H,11-17,21,23-25,30-38,69-72H2,1-5H3,(H,77,87)(H,78,92)(H,79,94)(H,80,88)(H,81,89)(H,82,91)(H,83,90)(H,84,93)(H,85,95)(H,96,97)(H4,73,74,75)/t47-,49-,50-,51-,52-,53-,54-,55-,56-,57-/m0/s1
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n/an/an/a 1.90E+4n/an/an/an/an/a



Sorbonne Universit£s

Curated by ChEMBL


Assay Description
Binding affinity to CD47 receptor in human biotinylated MEC1 cell membranes by biolayer interferometry


J Med Chem 59: 8412-21 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00781
BindingDB Entry DOI: 10.7270/Q2251M4K
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor


(Homo sapiens (Human))
BDBM50192007
PNG
(CHEMBL3902237)
Show SMILES CCN(CCNC(=O)c1ccc(F)c(NC(=O)c2cnc3cc(ccn23)-c2ccnn2C)c1)C(C)(C)C
Show InChI InChI=1S/C27H32FN7O2/c1-6-34(27(2,3)4)14-12-29-25(36)19-7-8-20(28)21(15-19)32-26(37)23-17-30-24-16-18(10-13-35(23)24)22-9-11-31-33(22)5/h7-11,13,15-17H,6,12,14H2,1-5H3,(H,29,36)(H,32,37)
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n/an/a 1.60n/an/an/an/an/an/a



Novartis Institutes of Biomedical Research (NIBR)

Curated by ChEMBL


Assay Description
Inhibition of PDGFRalpha kinase domain (unknown origin) assessed as reduction in probe peptide substrate phosphorylation by capillary electrophoresis


J Med Chem 59: 7901-14 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00703
BindingDB Entry DOI: 10.7270/Q25X2BW1
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor (PDGFr)


(Rattus norvegicus)
BDBM50192007
PNG
(CHEMBL3902237)
Show SMILES CCN(CCNC(=O)c1ccc(F)c(NC(=O)c2cnc3cc(ccn23)-c2ccnn2C)c1)C(C)(C)C
Show InChI InChI=1S/C27H32FN7O2/c1-6-34(27(2,3)4)14-12-29-25(36)19-7-8-20(28)21(15-19)32-26(37)23-17-30-24-16-18(10-13-35(23)24)22-9-11-31-33(22)5/h7-11,13,15-17H,6,12,14H2,1-5H3,(H,29,36)(H,32,37)
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n/an/a 22n/an/an/an/an/an/a



Novartis Institutes of Biomedical Research (NIBR)

Curated by ChEMBL


Assay Description
Inhibition of PDGFR-beta driven proliferation of rat A10 cells after 68 hrs in presence of rat recombinant PDGF-BB by cell titer-glo luminescence ass...


J Med Chem 59: 7901-14 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00703
BindingDB Entry DOI: 10.7270/Q25X2BW1
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor


(Homo sapiens (Human))
BDBM50192006
PNG
(CHEMBL3955987)
Show SMILES Cn1nccc1-c1ccn2c(cnc2c1)C(=O)Nc1cc(ccc1F)C(=O)NCCN1CCCC1(C)C
Show InChI InChI=1S/C27H30FN7O2/c1-27(2)9-4-12-34(27)14-11-29-25(36)19-5-6-20(28)21(15-19)32-26(37)23-17-30-24-16-18(8-13-35(23)24)22-7-10-31-33(22)3/h5-8,10,13,15-17H,4,9,11-12,14H2,1-3H3,(H,29,36)(H,32,37)
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n/an/a 1.30n/an/an/an/an/an/a



Novartis Institutes of Biomedical Research (NIBR)

Curated by ChEMBL


Assay Description
Inhibition of PDGFRalpha kinase domain (unknown origin) assessed as reduction in probe peptide substrate phosphorylation by capillary electrophoresis


J Med Chem 59: 7901-14 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00703
BindingDB Entry DOI: 10.7270/Q25X2BW1
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor (PDGFr)


(Rattus norvegicus)
BDBM50192006
PNG
(CHEMBL3955987)
Show SMILES Cn1nccc1-c1ccn2c(cnc2c1)C(=O)Nc1cc(ccc1F)C(=O)NCCN1CCCC1(C)C
Show InChI InChI=1S/C27H30FN7O2/c1-27(2)9-4-12-34(27)14-11-29-25(36)19-5-6-20(28)21(15-19)32-26(37)23-17-30-24-16-18(8-13-35(23)24)22-7-10-31-33(22)3/h5-8,10,13,15-17H,4,9,11-12,14H2,1-3H3,(H,29,36)(H,32,37)
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n/an/a 9.5n/an/an/an/an/an/a



Novartis Institutes of Biomedical Research (NIBR)

Curated by ChEMBL


Assay Description
Inhibition of PDGFR-beta driven proliferation of rat A10 cells after 68 hrs in presence of rat recombinant PDGF-BB by cell titer-glo luminescence ass...


J Med Chem 59: 7901-14 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00703
BindingDB Entry DOI: 10.7270/Q25X2BW1
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor (PDGFr)


(Rattus norvegicus)
BDBM50192005
PNG
(CHEMBL3947262)
Show SMILES CN1CCN(CC1)c1ccccc1CNC(=O)c1ccc(F)c(NC(=O)c2cnn3cc(ccc23)-c2ccnn2C)c1
Show InChI InChI=1S/C31H31FN8O2/c1-37-13-15-39(16-14-37)28-6-4-3-5-22(28)18-33-30(41)21-7-9-25(32)26(17-21)36-31(42)24-19-35-40-20-23(8-10-29(24)40)27-11-12-34-38(27)2/h3-12,17,19-20H,13-16,18H2,1-2H3,(H,33,41)(H,36,42)
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n/an/a 10n/an/an/an/an/an/a



Novartis Institutes of Biomedical Research (NIBR)

Curated by ChEMBL


Assay Description
Inhibition of PDGFR-beta driven proliferation of rat A10 cells after 68 hrs in presence of rat recombinant PDGF-BB by cell titer-glo luminescence ass...


J Med Chem 59: 7901-14 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00703
BindingDB Entry DOI: 10.7270/Q25X2BW1
More data for this
Ligand-Target Pair