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Compile Data Set for Download or QSAR

Found 965 hits with Last Name = 'tian' and Initial = 'y'   
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
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM21278
PNG
(5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl...)
Show SMILES Cc1c(nn(c1-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1
Show InChI InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)
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0.730n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [3H]BMS-725519 from human CB1 receptor expressed in CHO cells after 90 mins by scintillation counting


Bioorg Med Chem Lett 21: 6856-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.016
BindingDB Entry DOI: 10.7270/Q2WS8TN3
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM21281
PNG
((11R)-2-methyl-11-(morpholin-4-ylmethyl)-3-(naphth...)
Show SMILES Cc1c(C(=O)c2cccc3ccccc23)c2cccc3OC[C@@H](CN4CCOCC4)n1c23 |r|
Show InChI InChI=1S/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3/t20-/m1/s1
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0.900n/an/an/an/an/an/an/an/a



University of California Berkeley

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55940 from human recombinant CB2 receptor expressed in HEK293 cells after 90 mins by scintillation counting analysis


J Nat Prod 78: 1671-82 (2015)


BindingDB Entry DOI: 10.7270/Q22F7Q76
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))
BDBM50235799
PNG
(CHEMBL4096024)
Show SMILES Cl.CCC(C)(C)NCC(O)c1cc(OC(=O)N(C)C)cc(OC(=O)N(C)C)c1
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1.40n/an/an/an/an/an/an/an/a



South China University of Technology

Curated by ChEMBL




Eur J Med Chem 126: 61-71 (2017)


Article DOI: 10.1016/j.ejmech.2016.08.061
BindingDB Entry DOI: 10.7270/Q2571F8X
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))
BDBM50235800
PNG
(BAMBUTEROL | Bambuterol | CHEBI:553827)
Show SMILES CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(c1)C(O)CNC(C)(C)C
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1.40n/an/an/an/an/an/an/an/a



South China University of Technology

Curated by ChEMBL


Assay Description
Antagonism of batrachotoxin-mediated sodium ion uptake into cultured neuroblastoma cells


Eur J Med Chem 126: 61-71 (2017)


Article DOI: 10.1016/j.ejmech.2016.08.061
BindingDB Entry DOI: 10.7270/Q2571F8X
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))
BDBM50235801
PNG
(CHEMBL4098455)
Show SMILES Cl.CCN(C)C(=O)Oc1cc(OC(=O)N(C)CC)cc(c1)C(O)CNC(C)(C)CC
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1.5n/an/an/an/an/an/an/an/a



South China University of Technology

Curated by ChEMBL


Assay Description
Antagonism of batrachotoxin-mediated sodium ion uptake into cultured neuroblastoma cells


Eur J Med Chem 126: 61-71 (2017)


Article DOI: 10.1016/j.ejmech.2016.08.061
BindingDB Entry DOI: 10.7270/Q2571F8X
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))
BDBM50230294
PNG
(CHEMBL4071740)
Show SMILES CO[C@@H]1CC\C=C\c2cccc(c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](Cc2cccc(O)c2)NC(=O)[C@@H](NC(=O)[C@@H]1C)C(C)C |r,t:5|
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4n/an/an/an/an/an/an/an/a



Selcia Ltd.

Curated by ChEMBL




J Med Chem 60: 1000-1017 (2017)


BindingDB Entry DOI: 10.7270/Q2JQ137K
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))
BDBM50230211
PNG
(CHEMBL4063126)
Show SMILES CC(C)[C@@H]1NC(=O)CCCC\C=C\c2cccc(c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O |r,t:11|
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4.30n/an/an/an/an/an/an/an/a



Selcia Ltd.

Curated by ChEMBL




J Med Chem 60: 1000-1017 (2017)


BindingDB Entry DOI: 10.7270/Q2JQ137K
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))
BDBM50022815
PNG
((3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33...)
Show SMILES CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C |r|
Show InChI InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1
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6.70n/an/an/an/an/an/an/an/a



Selcia Ltd.

Curated by ChEMBL




J Med Chem 60: 1000-1017 (2017)


BindingDB Entry DOI: 10.7270/Q2JQ137K
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))
BDBM50230212
PNG
(CHEMBL4084776)
Show SMILES CO[C@@H]1CC\C=C\c2cccc(c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H]1C)C(C)C |r,t:5|
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7n/an/an/an/an/an/an/an/a



Selcia Ltd.

Curated by ChEMBL




J Med Chem 60: 1000-1017 (2017)


BindingDB Entry DOI: 10.7270/Q2JQ137K
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM21281
PNG
((11R)-2-methyl-11-(morpholin-4-ylmethyl)-3-(naphth...)
Show SMILES Cc1c(C(=O)c2cccc3ccccc23)c2cccc3OC[C@@H](CN4CCOCC4)n1c23 |r|
Show InChI InChI=1S/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3/t20-/m1/s1
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8.80n/an/an/an/an/an/an/an/a



University of California Berkeley

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55940 from human recombinant CB1 receptor expressed in HEK293 cells after 90 mins by scintillation counting analysis


J Nat Prod 78: 1671-82 (2015)


BindingDB Entry DOI: 10.7270/Q22F7Q76
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))
BDBM50230213
PNG
(CHEMBL4092526)
Show SMILES CO[C@@H]1CC\C=C\c2cccc(COC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](Cc3cccc(O)c3)NC(=O)[C@@H](NC(=O)[C@@H]1C)C(C)C)c2 |r,t:5|
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14n/an/an/an/an/an/an/an/a



Selcia Ltd.

Curated by ChEMBL




J Med Chem 60: 1000-1017 (2017)


BindingDB Entry DOI: 10.7270/Q2JQ137K
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))
BDBM50230210
PNG
(CHEMBL4090107)
Show SMILES CO[C@H]1\C=C\C=C\CCOC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](Cc2cccc(O)c2)NC(=O)[C@@H](NC(=O)[C@H](C)[C@H](OC)[C@H]1C)C(C)C |r,t:3,5|
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16n/an/an/an/an/an/an/an/a



Selcia Ltd.

Curated by ChEMBL




J Med Chem 60: 1000-1017 (2017)


BindingDB Entry DOI: 10.7270/Q2JQ137K
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cholinesterases


(Homo sapiens (Human))
BDBM50235799
PNG
(CHEMBL4096024)
Show SMILES Cl.CCC(C)(C)NCC(O)c1cc(OC(=O)N(C)C)cc(OC(=O)N(C)C)c1
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60n/an/an/an/an/an/an/an/a



South China University of Technology

Curated by ChEMBL




Eur J Med Chem 126: 61-71 (2017)


Article DOI: 10.1016/j.ejmech.2016.08.061
BindingDB Entry DOI: 10.7270/Q2571F8X
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))
BDBM50230209
PNG
(CHEMBL4100272)
Show SMILES CO[C@@H]1CC\C=C\C=C\CCOC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](Cc2cccc(O)c2)NC(=O)[C@@H](NC(=O)[C@@H]1C)C(C)C |r,t:5,7|
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65n/an/an/an/an/an/an/an/a



Selcia Ltd.

Curated by ChEMBL




J Med Chem 60: 1000-1017 (2017)


BindingDB Entry DOI: 10.7270/Q2JQ137K
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50235801
PNG
(CHEMBL4098455)
Show SMILES Cl.CCN(C)C(=O)Oc1cc(OC(=O)N(C)CC)cc(c1)C(O)CNC(C)(C)CC
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73n/an/an/an/an/an/an/an/a



South China University of Technology

Curated by ChEMBL


Assay Description
Tested for the ability to compete with [125I]-CO13 ([125I]-Y-F-K-A-Cha-G-L-dF-R) for binding to C5a anaphylatoxin chemotactic receptor from human neu...


Eur J Med Chem 126: 61-71 (2017)


Article DOI: 10.1016/j.ejmech.2016.08.061
BindingDB Entry DOI: 10.7270/Q2571F8X
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50235800
PNG
(BAMBUTEROL | Bambuterol | CHEBI:553827)
Show SMILES CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(c1)C(O)CNC(C)(C)C
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78n/an/an/an/an/an/an/an/a



South China University of Technology

Curated by ChEMBL


Assay Description
Antagonism of batrachotoxin-mediated sodium ion uptake into cultured neuroblastoma cells


Eur J Med Chem 126: 61-71 (2017)


Article DOI: 10.1016/j.ejmech.2016.08.061
BindingDB Entry DOI: 10.7270/Q2571F8X
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50204495
PNG
(CHEMBL3921061)
Show SMILES CN(C)C(=O)Oc1cccc(c1)C(=O)\C=C\c1ccc(O)cc1
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160n/an/an/an/an/an/an/an/a



South China University of Technology

Curated by ChEMBL


Assay Description
Non-competitive inhibition of human serum BChE using S-Butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition...


Bioorg Med Chem 25: 360-371 (2017)


Article DOI: 10.1016/j.bmc.2016.11.002
BindingDB Entry DOI: 10.7270/Q2NK3H15
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50108987
PNG
(CHEMBL3597331)
Show SMILES COC[C@@H](COC(C)=O)N(C)C(=O)CC\C=C\CCCCC(Cl)CCCCCC(Cl)Cl |r|
Show InChI InChI=1/C23H40Cl3NO4/c1-19(28)31-18-21(17-30-3)27(2)23(29)16-12-7-5-4-6-9-13-20(24)14-10-8-11-15-22(25)26/h5,7,20-22H,4,6,8-18H2,1-3H3/b7-5+/t20?,21-/s2
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410n/an/an/an/an/an/an/an/a



University of California Berkeley

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55940 from human recombinant CB1 receptor expressed in HEK293 cells after 90 mins by scintillation counting analysis


J Nat Prod 78: 1671-82 (2015)


BindingDB Entry DOI: 10.7270/Q22F7Q76
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50108989
PNG
(CHEMBL3597332)
Show SMILES C\C(CCCC\C=C\CC\C=C/C(=O)NC(CO)CO)=C/C=C/CCCC=C
Show InChI InChI=1S/C24H39NO3/c1-3-4-5-6-11-14-17-22(2)18-15-12-9-7-8-10-13-16-19-24(28)25-23(20-26)21-27/h3,7-8,11,14,16-17,19,23,26-27H,1,4-6,9-10,12-13,15,18,20-21H2,2H3,(H,25,28)/b8-7+,14-11+,19-16-,22-17+
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470n/an/an/an/an/an/an/an/a



University of California Berkeley

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55940 from human recombinant CB1 receptor expressed in HEK293 cells after 90 mins by scintillation counting analysis


J Nat Prod 78: 1671-82 (2015)


BindingDB Entry DOI: 10.7270/Q22F7Q76
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50204495
PNG
(CHEMBL3921061)
Show SMILES CN(C)C(=O)Oc1cccc(c1)C(=O)\C=C\c1ccc(O)cc1
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520n/an/an/an/an/an/an/an/a



South China University of Technology

Curated by ChEMBL


Assay Description
Non-competitive inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addit...


Bioorg Med Chem 25: 360-371 (2017)


Article DOI: 10.1016/j.bmc.2016.11.002
BindingDB Entry DOI: 10.7270/Q2NK3H15
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50108988
PNG
(CHEMBL3597330)
Show SMILES COC[C@@H](COC(C)=O)N(C)C(=O)CC\C=C\CCCCC(Cl)CCCCCCCl |r|
Show InChI InChI=1/C23H41Cl2NO4/c1-20(27)30-19-22(18-29-3)26(2)23(28)16-12-7-5-4-6-10-14-21(25)15-11-8-9-13-17-24/h5,7,21-22H,4,6,8-19H2,1-3H3/b7-5+/t21?,22-/s2
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590n/an/an/an/an/an/an/an/a



University of California Berkeley

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55940 from human recombinant CB1 receptor expressed in HEK293 cells after 90 mins by scintillation counting analysis


J Nat Prod 78: 1671-82 (2015)


BindingDB Entry DOI: 10.7270/Q22F7Q76
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))
BDBM50230293
PNG
(CHEMBL4082253)
Show SMILES CC(C)[C@@H]1NC(=O)CCCC\C=C\C=C\CCOC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](Cc2cccc(O)c2)NC1=O |r,t:11,13|
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795n/an/an/an/an/an/an/an/a



Selcia Ltd.

Curated by ChEMBL




J Med Chem 60: 1000-1017 (2017)


BindingDB Entry DOI: 10.7270/Q2JQ137K
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50108987
PNG
(CHEMBL3597331)
Show SMILES COC[C@@H](COC(C)=O)N(C)C(=O)CC\C=C\CCCCC(Cl)CCCCCC(Cl)Cl |r|
Show InChI InChI=1/C23H40Cl3NO4/c1-19(28)31-18-21(17-30-3)27(2)23(29)16-12-7-5-4-6-9-13-20(24)14-10-8-11-15-22(25)26/h5,7,20-22H,4,6,8-18H2,1-3H3/b7-5+/t20?,21-/s2
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860n/an/an/an/an/an/an/an/a



University of California Berkeley

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55940 from human recombinant CB2 receptor expressed in HEK293 cells after 90 mins by scintillation counting analysis


J Nat Prod 78: 1671-82 (2015)


BindingDB Entry DOI: 10.7270/Q22F7Q76
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50108988
PNG
(CHEMBL3597330)
Show SMILES COC[C@@H](COC(C)=O)N(C)C(=O)CC\C=C\CCCCC(Cl)CCCCCCCl |r|
Show InChI InChI=1/C23H41Cl2NO4/c1-20(27)30-19-22(18-29-3)26(2)23(28)16-12-7-5-4-6-10-14-21(25)15-11-8-9-13-17-24/h5,7,21-22H,4,6,8-19H2,1-3H3/b7-5+/t21?,22-/s2
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1.03E+3n/an/an/an/an/an/an/an/a



University of California Berkeley

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55940 from human recombinant CB2 receptor expressed in HEK293 cells after 90 mins by scintillation counting analysis


J Nat Prod 78: 1671-82 (2015)


BindingDB Entry DOI: 10.7270/Q22F7Q76
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50432421
PNG
(CHEMBL2349152)
Show SMILES COc1ccc(cc1)C(=O)CCc1ccc(cc1)C(=O)Nc1ccc(cc1)S(=O)(=O)Nc1nccs1
Show InChI InChI=1S/C26H23N3O5S2/c1-34-22-11-7-19(8-12-22)24(30)15-4-18-2-5-20(6-3-18)25(31)28-21-9-13-23(14-10-21)36(32,33)29-26-27-16-17-35-26/h2-3,5-14,16-17H,4,15H2,1H3,(H,27,29)(H,28,31)
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5.80E+3n/an/an/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Non-competitive inhibition of recombinant human PTP1B assessed as inhibition of hydrolysis of pNPP by Lineweaver-Burk plot


Bioorg Med Chem Lett 23: 2313-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.073
BindingDB Entry DOI: 10.7270/Q2XK8GXS
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(Homo sapiens (Human))
BDBM50173109
PNG
(CHEMBL3809093)
Show SMILES CC(Cc1cc(C(N)=O)c2n(CCCO)ccc2c1)NCCOc1ccccc1OCc1ccccc1
Show InChI InChI=1/C30H35N3O4/c1-22(18-24-19-25-12-15-33(14-7-16-34)29(25)26(20-24)30(31)35)32-13-17-36-27-10-5-6-11-28(27)37-21-23-8-3-2-4-9-23/h2-6,8-12,15,19-20,22,32,34H,7,13-14,16-18,21H2,1H3,(H2,31,35)
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n/an/a 0.100n/an/an/an/an/an/a



Chengdu University

Curated by ChEMBL


Assay Description
Antagonist activity at alpha-1D adrenergic receptor (unknown origin) transfected in HEK293 cells assessed as reduction in agonist-induced calcium mob...


J Med Chem 59: 3826-39 (2016)


BindingDB Entry DOI: 10.7270/Q22N5461
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(Homo sapiens (Human))
BDBM50172997
PNG
(CHEMBL3808726)
Show SMILES CC(Cc1cc2CCN(CCCO)c2c(c1)C(N)=O)NCCOc1cc(Br)ccc1OCC(F)(F)F
Show InChI InChI=1/C25H31BrF3N3O4/c1-16(31-6-10-35-22-14-19(26)3-4-21(22)36-15-25(27,28)29)11-17-12-18-5-8-32(7-2-9-33)23(18)20(13-17)24(30)34/h3-4,12-14,16,31,33H,2,5-11,15H2,1H3,(H2,30,34)
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n/an/a 0.300n/an/an/an/an/an/a



Chengdu University

Curated by ChEMBL


Assay Description
Antagonist activity at alpha-1D adrenergic receptor (unknown origin) transfected in HEK293 cells assessed as reduction in agonist-induced calcium mob...


J Med Chem 59: 3826-39 (2016)


BindingDB Entry DOI: 10.7270/Q22N5461
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50173112
PNG
(CHEMBL3810110)
Show SMILES COc1ccc(F)cc1OCCNC(C)Cc1cc(C(N)=O)c2n(CCCO)ccc2c1
Show InChI InChI=1/C24H30FN3O4/c1-16(27-7-11-32-22-15-19(25)4-5-21(22)31-2)12-17-13-18-6-9-28(8-3-10-29)23(18)20(14-17)24(26)30/h4-6,9,13-16,27,29H,3,7-8,10-12H2,1-2H3,(H2,26,30)
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Chengdu University

Curated by ChEMBL


Assay Description
Antagonist activity at human alpha-1A adrenergic receptor transfected in HEK293 cells assessed as reduction in agonist-induced calcium mobilization a...


J Med Chem 59: 3826-39 (2016)


BindingDB Entry DOI: 10.7270/Q22N5461
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(Homo sapiens (Human))
BDBM50173118
PNG
(CHEMBL3808999)
Show SMILES CCc1ccccc1OCCNC(C)Cc1cc(C(N)=O)c2n(CCCO)ccc2c1
Show InChI InChI=1/C25H33N3O3/c1-3-20-7-4-5-8-23(20)31-14-10-27-18(2)15-19-16-21-9-12-28(11-6-13-29)24(21)22(17-19)25(26)30/h4-5,7-9,12,16-18,27,29H,3,6,10-11,13-15H2,1-2H3,(H2,26,30)
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Chengdu University

Curated by ChEMBL


Assay Description
Antagonist activity at alpha-1D adrenergic receptor (unknown origin) transfected in HEK293 cells assessed as reduction in agonist-induced calcium mob...


J Med Chem 59: 3826-39 (2016)


BindingDB Entry DOI: 10.7270/Q22N5461
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(Homo sapiens (Human))
BDBM50173117
PNG
(CHEMBL3809319)
Show SMILES COc1ccccc1OCCNC(C)Cc1cc(C(N)=O)c2n(CCCO)ccc2c1
Show InChI InChI=1/C24H31N3O4/c1-17(26-9-13-31-22-7-4-3-6-21(22)30-2)14-18-15-19-8-11-27(10-5-12-28)23(19)20(16-18)24(25)29/h3-4,6-8,11,15-17,26,28H,5,9-10,12-14H2,1-2H3,(H2,25,29)
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n/an/a 0.400n/an/an/an/an/an/a



Chengdu University

Curated by ChEMBL


Assay Description
Antagonist activity at alpha-1D adrenergic receptor (unknown origin) transfected in HEK293 cells assessed as reduction in agonist-induced calcium mob...


J Med Chem 59: 3826-39 (2016)


BindingDB Entry DOI: 10.7270/Q22N5461
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(Homo sapiens (Human))
BDBM50173004
PNG
(CHEMBL3808896)
Show SMILES COc1ccc(F)cc1OCCNC(C)Cc1cc2CCN(CCCO)c2c(c1)C(N)=O
Show InChI InChI=1/C24H32FN3O4/c1-16(27-7-11-32-22-15-19(25)4-5-21(22)31-2)12-17-13-18-6-9-28(8-3-10-29)23(18)20(14-17)24(26)30/h4-5,13-16,27,29H,3,6-12H2,1-2H3,(H2,26,30)
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Chengdu University

Curated by ChEMBL


Assay Description
Antagonist activity at alpha-1D adrenergic receptor (unknown origin) transfected in HEK293 cells assessed as reduction in agonist-induced calcium mob...


J Med Chem 59: 3826-39 (2016)


BindingDB Entry DOI: 10.7270/Q22N5461
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(Homo sapiens (Human))
BDBM50173112
PNG
(CHEMBL3810110)
Show SMILES COc1ccc(F)cc1OCCNC(C)Cc1cc(C(N)=O)c2n(CCCO)ccc2c1
Show InChI InChI=1/C24H30FN3O4/c1-16(27-7-11-32-22-15-19(25)4-5-21(22)31-2)12-17-13-18-6-9-28(8-3-10-29)23(18)20(14-17)24(26)30/h4-6,9,13-16,27,29H,3,7-8,10-12H2,1-2H3,(H2,26,30)
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Chengdu University

Curated by ChEMBL


Assay Description
Antagonist activity at alpha-1D adrenergic receptor (unknown origin) transfected in HEK293 cells assessed as reduction in agonist-induced calcium mob...


J Med Chem 59: 3826-39 (2016)


BindingDB Entry DOI: 10.7270/Q22N5461
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM5447
PNG
(CHEMBL939 | GEFITINIB | Iressa | N-(3-Chloro-4-flu...)
Show SMILES COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)
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n/an/a 0.585n/an/an/an/an/an/a



Southern Medical University

Curated by ChEMBL


Assay Description
Inhibition of cytoplasmic GST-tagged human recombinant EGFR expressed in baculovirus system by z-lyte assay


Eur J Med Chem 118: 276-89 (2016)


BindingDB Entry DOI: 10.7270/Q2KH0Q8B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM5447
PNG
(CHEMBL939 | GEFITINIB | Iressa | N-(3-Chloro-4-flu...)
Show SMILES COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)
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n/an/a 0.637n/an/an/an/an/an/a



Southern Medical University

Curated by ChEMBL


Assay Description
Inhibition of cytoplasmic GST-tagged human recombinant EGFR L858R mutant expressed in baculovirus system by z-lyte assay


Eur J Med Chem 118: 276-89 (2016)


BindingDB Entry DOI: 10.7270/Q2KH0Q8B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50339608
PNG
(3-(1-Amino-1-methylethyl)-N-{(2R)-7-[(7-oxo-5,6,7,...)
Show SMILES CC(C)(N)c1cc(cc(c1)C(F)(F)F)C(=O)N[C@@H]1CCc2ccc(Oc3ccnc4NC(=O)CCc34)cc2C1 |r|
Show InChI InChI=1S/C29H29F3N4O3/c1-28(2,33)19-11-18(12-20(15-19)29(30,31)32)27(38)35-21-5-3-16-4-6-22(14-17(16)13-21)39-24-9-10-34-26-23(24)7-8-25(37)36-26/h4,6,9-12,14-15,21H,3,5,7-8,13,33H2,1-2H3,(H,35,38)(H,34,36,37)/t21-/m1/s1
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n/an/a 0.800n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of RET


J Med Chem 54: 1836-46 (2011)


Article DOI: 10.1021/jm101479y
BindingDB Entry DOI: 10.7270/Q2DB824F
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Mus musculus)
BDBM332524
PNG
(4-(1-(2-chloro-6- (trifluoromethyl)benzoyl)-6- (3-...)
Show SMILES COC1CN(C1)C(=O)c1ccc2c(cn(C(=O)c3c(Cl)cccc3C(F)(F)F)c2c1)-c1ccc(cc1F)C(O)=O
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Merck Sharp & Dohme Corp.

US Patent




US Patent US9745265 (2017)


BindingDB Entry DOI: 10.7270/Q29G5PW2
More data for this
Ligand-Target Pair
Gamma-secretase


(Homo sapiens (Human))
BDBM157135
PNG
(US9023767, GSI-34)
Show SMILES Fc1ccc(OCC(=O)Nc2ccc3CC4CCC(Cc3c2)C4NS(=O)(=O)c2ccc(Cl)s2)cc1
Show InChI InChI=1/C25H24ClFN2O4S2/c26-22-9-10-24(34-22)35(31,32)29-25-16-1-2-17(25)12-18-13-20(6-3-15(18)11-16)28-23(30)14-33-21-7-4-19(27)5-8-21/h3-10,13,16-17,25,29H,1-2,11-12,14H2,(H,28,30)
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n/an/a 1n/an/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

US Patent


Assay Description
Among the advantages of this Abeta 42 HTRF gamma-secretase assay is the construction of the biotinylated, recombinant CT6-I45F substrate, which has p...


US Patent US9023767 (2015)


BindingDB Entry DOI: 10.7270/Q2Z60MS4
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM332524
PNG
(4-(1-(2-chloro-6- (trifluoromethyl)benzoyl)-6- (3-...)
Show SMILES COC1CN(C1)C(=O)c1ccc2c(cn(C(=O)c3c(Cl)cccc3C(F)(F)F)c2c1)-c1ccc(cc1F)C(O)=O
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Merck Sharp & Dohme Corp.

US Patent




US Patent US10196354 (2019)


BindingDB Entry DOI: 10.7270/Q2M90BSR
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50339609
PNG
(3-[(Dimethylamino)methyl]-N-{(2R)-7-[(7-oxo-5,6,7,...)
Show SMILES CN(C)Cc1cc(cc(c1)C(F)(F)F)C(=O)N[C@@H]1CCc2ccc(Oc3ccnc4NC(=O)CCc34)cc2C1 |r|
Show InChI InChI=1S/C29H29F3N4O3/c1-36(2)16-17-11-20(13-21(12-17)29(30,31)32)28(38)34-22-5-3-18-4-6-23(15-19(18)14-22)39-25-9-10-33-27-24(25)7-8-26(37)35-27/h4,6,9-13,15,22H,3,5,7-8,14,16H2,1-2H3,(H,34,38)(H,33,35,37)/t22-/m1/s1
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n/an/a 1.20n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Abl1


J Med Chem 54: 1836-46 (2011)


Article DOI: 10.1021/jm101479y
BindingDB Entry DOI: 10.7270/Q2DB824F
More data for this
Ligand-Target Pair
Gamma-secretase


(Homo sapiens (Human))
BDBM157134
PNG
(US9023767, Compound E)
Show SMILES CC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)NC1N=C(c2ccccc2)c2ccccc2N(C)C1=O |t:19|
Show InChI InChI=1/C27H24F2N4O3/c1-16(30-23(34)14-17-12-19(28)15-20(29)13-17)26(35)32-25-27(36)33(2)22-11-7-6-10-21(22)24(31-25)18-8-4-3-5-9-18/h3-13,15-16,25H,14H2,1-2H3,(H,30,34)(H,32,35)
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Memorial Sloan-Kettering Cancer Center

US Patent


Assay Description
Among the advantages of this Abeta 42 HTRF gamma-secretase assay is the construction of the biotinylated, recombinant CT6-I45F substrate, which has p...


US Patent US9023767 (2015)


BindingDB Entry DOI: 10.7270/Q2Z60MS4
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50173116
PNG
(CHEMBL3810145)
Show SMILES CC(Cc1cc(C(N)=O)c2n(CCCO)ccc2c1)NCCOc1cc(Cl)ccc1OCC(F)(F)F
Show InChI InChI=1/C25H29ClF3N3O4/c1-16(31-6-10-35-22-14-19(26)3-4-21(22)36-15-25(27,28)29)11-17-12-18-5-8-32(7-2-9-33)23(18)20(13-17)24(30)34/h3-5,8,12-14,16,31,33H,2,6-7,9-11,15H2,1H3,(H2,30,34)
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Chengdu University

Curated by ChEMBL


Assay Description
Antagonist activity at human alpha-1A adrenergic receptor transfected in HEK293 cells assessed as reduction in agonist-induced calcium mobilization a...


J Med Chem 59: 3826-39 (2016)


BindingDB Entry DOI: 10.7270/Q22N5461
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50339609
PNG
(3-[(Dimethylamino)methyl]-N-{(2R)-7-[(7-oxo-5,6,7,...)
Show SMILES CN(C)Cc1cc(cc(c1)C(F)(F)F)C(=O)N[C@@H]1CCc2ccc(Oc3ccnc4NC(=O)CCc34)cc2C1 |r|
Show InChI InChI=1S/C29H29F3N4O3/c1-36(2)16-17-11-20(13-21(12-17)29(30,31)32)28(38)34-22-5-3-18-4-6-23(15-19(18)14-22)39-25-9-10-33-27-24(25)7-8-26(37)35-27/h4,6,9-13,15,22H,3,5,7-8,14,16H2,1-2H3,(H,34,38)(H,33,35,37)/t22-/m1/s1
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Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of RET


J Med Chem 54: 1836-46 (2011)


Article DOI: 10.1021/jm101479y
BindingDB Entry DOI: 10.7270/Q2DB824F
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(Homo sapiens (Human))
BDBM50172999
PNG
(CHEMBL3808632)
Show SMILES CC(Cc1cc2CCN(CCCO)c2c(c1)C(N)=O)NCCOc1ccccc1OCc1ccccc1
Show InChI InChI=1/C30H37N3O4/c1-22(18-24-19-25-12-15-33(14-7-16-34)29(25)26(20-24)30(31)35)32-13-17-36-27-10-5-6-11-28(27)37-21-23-8-3-2-4-9-23/h2-6,8-11,19-20,22,32,34H,7,12-18,21H2,1H3,(H2,31,35)
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n/an/a 1.70n/an/an/an/an/an/a



Chengdu University

Curated by ChEMBL


Assay Description
Antagonist activity at alpha-1D adrenergic receptor (unknown origin) transfected in HEK293 cells assessed as reduction in agonist-induced calcium mob...


J Med Chem 59: 3826-39 (2016)


BindingDB Entry DOI: 10.7270/Q22N5461
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor alpha


(Homo sapiens (Human))
BDBM50026612
PNG
(BIBF-1120 | NINTEDANIB | Nintedanib | Vargatef)
Show SMILES COC(=O)c1ccc2\C(=C(\Nc3ccc(cc3)N(C)C(=O)CN3CCN(C)CC3)c3ccccc3)C(=O)Nc2c1
Show InChI InChI=1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,32H,15-18,20H2,1-3H3,(H,33,38)/b29-28-
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n/an/a 1.90n/an/an/an/an/an/a



Key Laboratory of Structure-Based Drug Design and Discovery (Shenyang Pharmaceutical University)

Curated by ChEMBL




Bioorg Med Chem 25: 1778-1786 (2017)


BindingDB Entry DOI: 10.7270/Q20P127V
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50173101
PNG
(CHEMBL3808572)
Show SMILES CC(Cc1cc(C(N)=O)c2n(CCCO)ccc2c1)NCCOc1ccccc1OCC(F)(F)F
Show InChI InChI=1/C25H30F3N3O4/c1-17(30-8-12-34-21-5-2-3-6-22(21)35-16-25(26,27)28)13-18-14-19-7-10-31(9-4-11-32)23(19)20(15-18)24(29)33/h2-3,5-7,10,14-15,17,30,32H,4,8-9,11-13,16H2,1H3,(H2,29,33)
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n/an/a 1.90n/an/an/an/an/an/a



Chengdu University

Curated by ChEMBL


Assay Description
Antagonist activity at human alpha-1A adrenergic receptor transfected in HEK293 cells assessed as reduction in agonist-induced calcium mobilization a...


J Med Chem 59: 3826-39 (2016)


BindingDB Entry DOI: 10.7270/Q22N5461
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50160154
PNG
(1-(3-Hydroxy-propyl)-5-((R)-2-{2-[2-(2,2,2-trifluo...)
Show SMILES C[C@H](Cc1cc2CCN(CCCO)c2c(c1)C(N)=O)NCCOc1ccccc1OCC(F)(F)F
Show InChI InChI=1S/C25H32F3N3O4/c1-17(30-8-12-34-21-5-2-3-6-22(21)35-16-25(26,27)28)13-18-14-19-7-10-31(9-4-11-32)23(19)20(15-18)24(29)33/h2-3,5-6,14-15,17,30,32H,4,7-13,16H2,1H3,(H2,29,33)/t17-/m1/s1
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n/an/a 1.90n/an/an/an/an/an/a



Chengdu University

Curated by ChEMBL


Assay Description
Antagonist activity at human alpha-1A adrenergic receptor transfected in HEK293 cells assessed as reduction in agonist-induced calcium mobilization a...


J Med Chem 59: 3826-39 (2016)


BindingDB Entry DOI: 10.7270/Q22N5461
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50173108
PNG
(CHEMBL3809490)
Show SMILES C[C@H](Cc1cc(C(N)=O)c2n(CCCO)ccc2c1)NCCOc1cc(C)ccc1OCC(F)(F)F |r|
Show InChI InChI=1/C26H32F3N3O4/c1-17-4-5-22(36-16-26(27,28)29)23(12-17)35-11-7-31-18(2)13-19-14-20-6-9-32(8-3-10-33)24(20)21(15-19)25(30)34/h4-6,9,12,14-15,18,31,33H,3,7-8,10-11,13,16H2,1-2H3,(H2,30,34)/t18-/s2
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n/an/a 1.90n/an/an/an/an/an/a



Chengdu University

Curated by ChEMBL


Assay Description
Antagonist activity at human alpha-1A adrenergic receptor transfected in HEK293 cells assessed as reduction in agonist-induced calcium mobilization a...


J Med Chem 59: 3826-39 (2016)


BindingDB Entry DOI: 10.7270/Q22N5461
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50172992
PNG
(CHEMBL3809248)
Show SMILES CCOc1ccccc1OCCNC(C)Cc1cc(C(N)=O)c2n(CCCO)ccc2c1
Show InChI InChI=1/C25H33N3O4/c1-3-31-22-7-4-5-8-23(22)32-14-10-27-18(2)15-19-16-20-9-12-28(11-6-13-29)24(20)21(17-19)25(26)30/h4-5,7-9,12,16-18,27,29H,3,6,10-11,13-15H2,1-2H3,(H2,26,30)
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Chengdu University

Curated by ChEMBL


Assay Description
Antagonist activity at human alpha-1A adrenergic receptor transfected in HEK293 cells assessed as reduction in agonist-induced calcium mobilization a...


J Med Chem 59: 3826-39 (2016)


BindingDB Entry DOI: 10.7270/Q22N5461
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50443560
PNG
(CHEMBL3091723)
Show SMILES C[C@@H](Oc1cc(cnc1N)-c1ccc2c(NC(=O)C22CCN(C)CC2)c1)c1c(Cl)ccc(F)c1Cl |r|
Show InChI InChI=1S/C26H25Cl2FN4O2/c1-14(22-18(27)5-6-19(29)23(22)28)35-21-12-16(13-31-24(21)30)15-3-4-17-20(11-15)32-25(34)26(17)7-9-33(2)10-8-26/h3-6,11-14H,7-10H2,1-2H3,(H2,30,31)(H,32,34)/t14-/m1/s1
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n/an/a 1.90n/an/an/an/an/an/a



Southern Medical University

Curated by ChEMBL


Assay Description
Inhibition of human c-Met using KKKSPGEYVNIEFG peptide as substrate by nanoliter kinase assay


ACS Med Chem Lett 4: 806-10 (2013)


Article DOI: 10.1021/ml400203d
BindingDB Entry DOI: 10.7270/Q2V1268J
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Mus musculus)
BDBM332433
PNG
(4-(1-(2- chloro-6- cyclopropyl- benzoyl)-1H- indaz...)
Show SMILES OC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C3CC3)c3ccccc23)c(F)c1
PDB
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n/an/a 2n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9745265 (2017)


BindingDB Entry DOI: 10.7270/Q29G5PW2
More data for this
Ligand-Target Pair
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