BindingDB logo
myBDB logout

16 similar compounds to monomer 50243839

Compile data set for download or QSAR
Wt: 241.0
BDBM50229880
Wt: 252.0
BDBM50229878
Wt: 227.0
BDBM50229879
Wt: 227.0
BDBM50229881
Wt: 213.0
BDBM50229882
Wt: 2187.5
BDBM50229872
Wt: 1974.3
BDBM50229873
Wt: 2092.5
BDBM50229876
Wt: 2094.5
BDBM50229883
Wt: 2158.5
BDBM50229875
Wt: 362.9
BDBM50243800
Wt: 338.4
BDBM50243840
Wt: 365.4
BDBM50243842
Wt: 349.4
BDBM50243843
Wt: 364.4
BDBM50243841
Displayed 1 to 15 (of 16 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 34 hits for monomerid = 50229880,50229878,50229879,50229881,50229882,50229872,50229873,50229876,50229883,50229875,50243800,50243840,50243842,50243843,50243841   
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
Coagulation factor XII


(Homo sapiens (Human))
BDBM50229873
PNG
(CHEMBL4088217)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc3ccc(F)cc3)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N3CCC[C@H]3C(=O)N2)C(=O)CCSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
Show InChI InChI=1/C82H137FN32O18S3/c1-44(2)35-54-70(125)101-51(14-8-29-99-81(92)93)68(123)110-58(73(128)105-53(77(132)133)15-9-30-100-82(94)95)39-135-33-24-63(118)113-41-112-42-114(43-113)64(119)25-34-136-40-59(72(127)103-49(12-6-27-97-79(88)89)66(121)104-52(69(124)106-54)21-22-61(85)116)111-75(130)60-16-10-31-115(60)76(131)56(36-45(3)4)108-67(122)50(13-7-28-98-80(90)91)102-71(126)55(37-46-17-19-47(83)20-18-46)107-74(129)57(38-134-32-23-62(112)117)109-65(120)48(84)11-5-26-96-78(86)87/h17-20,44-45,48-60H,5-16,21-43,84H2,1-4H3,(H2,85,116)(H,101,125)(H,102,126)(H,103,127)(H,104,121)(H,105,128)(H,106,124)(H,107,129)(H,108,122)(H,109,120)(H,110,123)(H,111,130)(H,132,133)(H4,86,87,96)(H4,88,89,97)(H4,90,91,98)(H4,92,93,99)(H4,94,95,100)/t48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-/s2
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.840n/an/an/an/an/an/an/an/a



Ecole Polytechnique F�d�rale de Lausanne (EPFL)

Curated by ChEMBL


Assay Description
Inhibition of human beta factor 12a using fluorogenic substrate Boc-Gln-Gly-Arg-AMC preincubated for 10 mins followed by addition of substrate measur...


J Med Chem 60: 1151-1158 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01548
BindingDB Entry DOI: 10.7270/Q26D5W8V
More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM50229872
PNG
(CHEMBL4059973)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc3ccc(cc3)[N+]([O-])=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N3CCC[C@H]3C(=O)N2)C(=O)CCSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1/C93H147N35O21S3/c1-50(2)39-63-81(139)112-61(19-11-34-110-93(104)105)79(137)122-68(83(141)115-60(18-10-33-109-92(102)103)78(136)120-66(88(146)147)42-53-43-111-57-15-6-5-13-55(53)57)45-151-37-28-73(131)125-47-124-48-126(49-125)74(132)29-38-152-46-69(84(142)114-58(16-8-31-107-90(98)99)76(134)116-62(80(138)117-63)25-26-71(95)129)123-86(144)70-20-12-35-127(70)87(145)65(40-51(3)4)119-77(135)59(17-9-32-108-91(100)101)113-82(140)64(41-52-21-23-54(24-22-52)128(148)149)118-85(143)67(44-150-36-27-72(124)130)121-75(133)56(94)14-7-30-106-89(96)97/h5-6,13,15,21-24,43,50-51,56,58-70,111H,7-12,14,16-20,25-42,44-49,94H2,1-4H3,(H2,95,129)(H,112,139)(H,113,140)(H,114,142)(H,115,141)(H,116,134)(H,117,138)(H,118,143)(H,119,135)(H,120,136)(H,121,133)(H,122,137)(H,123,144)(H,146,147)(H4,96,97,106)(H4,98,99,107)(H4,100,101,108)(H4,102,103,109)(H4,104,105,110)/t56-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-/s2
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.60n/an/an/an/an/an/an/an/a



Ecole Polytechnique F�d�rale de Lausanne (EPFL)

Curated by ChEMBL


Assay Description
Inhibition of human beta factor 12a using fluorogenic substrate Boc-Gln-Gly-Arg-AMC preincubated for 10 mins followed by addition of substrate measur...


J Med Chem 60: 1151-1158 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01548
BindingDB Entry DOI: 10.7270/Q26D5W8V
More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM50229875
PNG
(CHEMBL4077847)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N3CCC[C@H]3C(=O)N2)C(=O)CCSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1/C93H148N34O20S3/c1-50(2)39-63-81(139)112-61(19-11-34-110-93(104)105)79(137)122-68(83(141)115-60(18-10-33-109-92(102)103)78(136)120-66(88(146)147)42-53-43-111-57-15-6-5-13-55(53)57)45-149-37-28-73(131)125-47-124-48-126(49-125)74(132)29-38-150-46-69(84(142)114-58(16-8-31-107-90(98)99)76(134)116-62(80(138)117-63)25-26-71(95)129)123-86(144)70-20-12-35-127(70)87(145)65(40-51(3)4)119-77(135)59(17-9-32-108-91(100)101)113-82(140)64(41-52-21-23-54(128)24-22-52)118-85(143)67(44-148-36-27-72(124)130)121-75(133)56(94)14-7-30-106-89(96)97/h5-6,13,15,21-24,43,50-51,56,58-70,111,128H,7-12,14,16-20,25-42,44-49,94H2,1-4H3,(H2,95,129)(H,112,139)(H,113,140)(H,114,142)(H,115,141)(H,116,134)(H,117,138)(H,118,143)(H,119,135)(H,120,136)(H,121,133)(H,122,137)(H,123,144)(H,146,147)(H4,96,97,106)(H4,98,99,107)(H4,100,101,108)(H4,102,103,109)(H4,104,105,110)/t56-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-/s2
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
32n/an/an/an/an/an/an/an/a



Ecole Polytechnique F�d�rale de Lausanne (EPFL)

Curated by ChEMBL


Assay Description
Inhibition of human beta factor 12a using fluorogenic substrate Boc-Gln-Gly-Arg-AMC preincubated for 10 mins followed by addition of substrate measur...


J Med Chem 60: 1151-1158 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01548
BindingDB Entry DOI: 10.7270/Q26D5W8V
More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM50229876
PNG
(CHEMBL4085699)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N3CCC[C@H]3C(=O)N2)C(=O)CCSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1/C89H146N34O19S3/c1-48(2)38-59-77(134)108-56(19-10-31-105-88(98)99)75(132)116-62(78(135)110-55(18-9-30-104-87(96)97)74(131)115-61(84(141)142)40-50-41-107-53-16-6-5-14-51(50)53)42-143-35-25-68(125)119-45-120-47-121(46-119)70(127)27-37-145-44-64(118-71(128)52(90)15-7-28-102-85(92)93)83(140)123-34-13-21-65(123)80(137)112-57(20-11-32-106-89(100)101)73(130)114-60(39-49(3)4)82(139)122-33-12-22-66(122)81(138)117-63(43-144-36-26-69(120)126)79(136)109-54(17-8-29-103-86(94)95)72(129)111-58(76(133)113-59)23-24-67(91)124/h5-6,14,16,41,48-49,52,54-66,107H,7-13,15,17-40,42-47,90H2,1-4H3,(H2,91,124)(H,108,134)(H,109,136)(H,110,135)(H,111,129)(H,112,137)(H,113,133)(H,114,130)(H,115,131)(H,116,132)(H,117,138)(H,118,128)(H,141,142)(H4,92,93,102)(H4,94,95,103)(H4,96,97,104)(H4,98,99,105)(H4,100,101,106)/t52-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-/s2
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
37n/an/an/an/an/an/an/an/a



Ecole Polytechnique F�d�rale de Lausanne (EPFL)

Curated by ChEMBL


Assay Description
Inhibition of human beta factor 12a using fluorogenic substrate Boc-Gln-Gly-Arg-AMC preincubated for 10 mins followed by addition of substrate measur...


J Med Chem 60: 1151-1158 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01548
BindingDB Entry DOI: 10.7270/Q26D5W8V
More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM50229883
PNG
(CHEMBL4104508)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N3CCC[C@H]3C(=O)N2)C(=O)CCSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1/C89H148N34O19S3/c1-47(2)37-59-77(134)108-56(20-12-31-105-88(98)99)75(132)117-62(78(135)110-55(19-11-30-104-87(96)97)74(131)115-61(84(141)142)39-50-40-107-53-17-8-7-15-51(50)53)41-143-34-25-67(125)120-44-121-46-122(45-120)69(127)27-36-145-43-64(116-71(128)52(90)16-9-28-102-85(92)93)80(137)119-70(49(5)6)82(139)112-57(21-13-32-106-89(100)101)73(130)114-60(38-48(3)4)83(140)123-33-14-22-65(123)81(138)118-63(42-144-35-26-68(121)126)79(136)109-54(18-10-29-103-86(94)95)72(129)111-58(76(133)113-59)23-24-66(91)124/h7-8,15,17,40,47-49,52,54-65,70,107H,9-14,16,18-39,41-46,90H2,1-6H3,(H2,91,124)(H,108,134)(H,109,136)(H,110,135)(H,111,129)(H,112,139)(H,113,133)(H,114,130)(H,115,131)(H,116,128)(H,117,132)(H,118,138)(H,119,137)(H,141,142)(H4,92,93,102)(H4,94,95,103)(H4,96,97,104)(H4,98,99,105)(H4,100,101,106)/t52-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,70-/s2
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
160n/an/an/an/an/an/an/an/a



Ecole Polytechnique F�d�rale de Lausanne (EPFL)

Curated by ChEMBL


Assay Description
Inhibition of human beta factor 12a using fluorogenic substrate Boc-Gln-Gly-Arg-AMC preincubated for 10 mins followed by addition of substrate measur...


J Med Chem 60: 1151-1158 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01548
BindingDB Entry DOI: 10.7270/Q26D5W8V
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50243840
PNG
(CHEMBL4085264)
Show SMILES CCN(C)S(=O)(=O)N[C@H]1C[C@H](C1)N(C)c1ncnc2[nH]ccc12
Show InChI InChI=1/C14H22N6O2S/c1-4-19(2)23(21,22)18-10-7-11(8-10)20(3)14-12-5-6-15-13(12)16-9-17-14/h5-6,9-11,18H,4,7-8H2,1-3H3,(H,15,16,17)/t10-,11+
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 36n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human JAK1 using 5'FAM-KKSRGDYMTMQID as substrate in presence of 1 mM ATP by mobility shift assay


J Med Chem 61: 1130-1152 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01598
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50243841
PNG
(CHEMBL4077614)
Show SMILES CN([C@@H]1C[C@@H](C1)NS(=O)(=O)N1CCCCC1)c1ncnc2[nH]ccc12
Show InChI InChI=1/C16H24N6O2S/c1-21(16-14-5-6-17-15(14)18-11-19-16)13-9-12(10-13)20-25(23,24)22-7-3-2-4-8-22/h5-6,11-13,20H,2-4,7-10H2,1H3,(H,17,18,19)/t12-,13+
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 14n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human JAK1 using 5'FAM-KKSRGDYMTMQID as substrate in presence of 1 mM ATP by mobility shift assay


J Med Chem 61: 1130-1152 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01598
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50243842
PNG
(CHEMBL4066404)
Show SMILES CCCCN(C)S(=O)(=O)C[C@H]1C[C@H](C1)N(C)c1ncnc2[nH]ccc12
Show InChI InChI=1/C17H27N5O2S/c1-4-5-8-21(2)25(23,24)11-13-9-14(10-13)22(3)17-15-6-7-18-16(15)19-12-20-17/h6-7,12-14H,4-5,8-11H2,1-3H3,(H,18,19,20)/t13-,14+
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 19n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human JAK1 using 5'FAM-KKSRGDYMTMQID as substrate in presence of 1 mM ATP by mobility shift assay


J Med Chem 61: 1130-1152 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01598
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50243843
PNG
(CHEMBL4104105)
Show SMILES CN([C@@H]1C[C@H](CS(=O)(=O)N2CCCC2)C1)c1ncnc2[nH]ccc12
Show InChI InChI=1/C16H23N5O2S/c1-20(16-14-4-5-17-15(14)18-11-19-16)13-8-12(9-13)10-24(22,23)21-6-2-3-7-21/h4-5,11-13H,2-3,6-10H2,1H3,(H,17,18,19)/t12-,13+
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 21n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human AchE (Acetylcholinesterase)


J Med Chem 61: 1130-1152 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01598
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM50243840
PNG
(CHEMBL4085264)
Show SMILES CCN(C)S(=O)(=O)N[C@H]1C[C@H](C1)N(C)c1ncnc2[nH]ccc12
Show InChI InChI=1/C14H22N6O2S/c1-4-19(2)23(21,22)18-10-7-11(8-10)20(3)14-12-5-6-15-13(12)16-9-17-14/h5-6,9-11,18H,4,7-8H2,1-3H3,(H,15,16,17)/t10-,11+
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>2.00E+5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of [3H]GR-65630 binding to 5-hydroxytryptamine 3 receptor


J Med Chem 61: 1130-1152 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01598
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM50243841
PNG
(CHEMBL4077614)
Show SMILES CN([C@@H]1C[C@@H](C1)NS(=O)(=O)N1CCCCC1)c1ncnc2[nH]ccc12
Show InChI InChI=1/C16H24N6O2S/c1-21(16-14-5-6-17-15(14)18-11-19-16)13-9-12(10-13)20-25(23,24)22-7-3-2-4-8-22/h5-6,11-13,20H,2-4,7-10H2,1H3,(H,17,18,19)/t12-,13+
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>2.00E+5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TYK2 using 5'FAM-KKSRGDYMTMQID as substrate in presence of 1 mM ATP by mobility shift assay


J Med Chem 61: 1130-1152 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01598
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM50243842
PNG
(CHEMBL4066404)
Show SMILES CCCCN(C)S(=O)(=O)C[C@H]1C[C@H](C1)N(C)c1ncnc2[nH]ccc12
Show InChI InChI=1/C17H27N5O2S/c1-4-5-8-21(2)25(23,24)11-13-9-14(10-13)22(3)17-15-6-7-18-16(15)19-12-20-17/h6-7,12-14H,4-5,8-11H2,1-3H3,(H,18,19,20)/t13-,14+
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>2.00E+5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TYK2 using 5'FAM-KKSRGDYMTMQID as substrate in presence of 1 mM ATP by mobility shift assay


J Med Chem 61: 1130-1152 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01598
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM50243843
PNG
(CHEMBL4104105)
Show SMILES CN([C@@H]1C[C@H](CS(=O)(=O)N2CCCC2)C1)c1ncnc2[nH]ccc12
Show InChI InChI=1/C16H23N5O2S/c1-20(16-14-4-5-17-15(14)18-11-19-16)13-8-12(9-13)10-24(22,23)21-6-2-3-7-21/h4-5,11-13H,2-3,6-10H2,1H3,(H,17,18,19)/t12-,13+
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>2.00E+5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
The ability to inhibit [3H]GR-65630 binding to 5-hydroxytryptamine 3 receptor in rat brain cortices


J Med Chem 61: 1130-1152 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01598
More data for this
Ligand-Target Pair
JAK1/TYK2


(Homo sapiens (Human))
BDBM50243840
PNG
(CHEMBL4085264)
Show SMILES CCN(C)S(=O)(=O)N[C@H]1C[C@H](C1)N(C)c1ncnc2[nH]ccc12
Show InChI InChI=1/C14H22N6O2S/c1-4-19(2)23(21,22)18-10-7-11(8-10)20(3)14-12-5-6-15-13(12)16-9-17-14/h5-6,9-11,18H,4,7-8H2,1-3H3,(H,15,16,17)/t10-,11+
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 207n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of JAK1/TYK2 in human whole blood assessed as reduction in IFNalpha induced STAT3 phosphorylation preincubated for 45 mins followed by IFN...


J Med Chem 61: 1130-1152 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01598
More data for this
Ligand-Target Pair
JAK1/TYK2


(Homo sapiens (Human))
BDBM50243842
PNG
(CHEMBL4066404)
Show SMILES CCCCN(C)S(=O)(=O)C[C@H]1C[C@H](C1)N(C)c1ncnc2[nH]ccc12
Show InChI InChI=1/C17H27N5O2S/c1-4-5-8-21(2)25(23,24)11-13-9-14(10-13)22(3)17-15-6-7-18-16(15)19-12-20-17/h6-7,12-14H,4-5,8-11H2,1-3H3,(H,18,19,20)/t13-,14+
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 645n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of [3H]GR-65630 binding to 5-hydroxytryptamine 3 receptor


J Med Chem 61: 1130-1152 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01598
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50243840
PNG
(CHEMBL4085264)
Show SMILES CCN(C)S(=O)(=O)N[C@H]1C[C@H](C1)N(C)c1ncnc2[nH]ccc12
Show InChI InChI=1/C14H22N6O2S/c1-4-19(2)23(21,22)18-10-7-11(8-10)20(3)14-12-5-6-15-13(12)16-9-17-14/h5-6,9-11,18H,4,7-8H2,1-3H3,(H,15,16,17)/t10-,11+
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 5.35E+3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of JAK2 in CD34+ human whole blood assessed as reduction in EOP induced STAT5 phosphorylation preincubated for 45 mins followed by EOP add...


J Med Chem 61: 1130-1152 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01598
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50243842
PNG
(CHEMBL4066404)
Show SMILES CCCCN(C)S(=O)(=O)C[C@H]1C[C@H](C1)N(C)c1ncnc2[nH]ccc12
Show InChI InChI=1/C17H27N5O2S/c1-4-5-8-21(2)25(23,24)11-13-9-14(10-13)22(3)17-15-6-7-18-16(15)19-12-20-17/h6-7,12-14H,4-5,8-11H2,1-3H3,(H,18,19,20)/t13-,14+
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>2.00E+4n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of JAK2 in CD34+ human whole blood assessed as reduction in EOP induced STAT5 phosphorylation preincubated for 45 mins followed by EOP add...


J Med Chem 61: 1130-1152 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01598
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50243841
PNG
(CHEMBL4077614)
Show SMILES CN([C@@H]1C[C@@H](C1)NS(=O)(=O)N1CCCCC1)c1ncnc2[nH]ccc12
Show InChI InChI=1/C16H24N6O2S/c1-21(16-14-5-6-17-15(14)18-11-19-16)13-9-12(10-13)20-25(23,24)22-7-3-2-4-8-22/h5-6,11-13,20H,2-4,7-10H2,1H3,(H,17,18,19)/t12-,13+
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.02E+4n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of JAK2 in CD34+ human whole blood assessed as reduction in EOP induced STAT5 phosphorylation preincubated for 45 mins followed by EOP add...


J Med Chem 61: 1130-1152 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01598
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50243843
PNG
(CHEMBL4104105)
Show SMILES CN([C@@H]1C[C@H](CS(=O)(=O)N2CCCC2)C1)c1ncnc2[nH]ccc12
Show InChI InChI=1/C16H23N5O2S/c1-20(16-14-4-5-17-15(14)18-11-19-16)13-8-12(9-13)10-24(22,23)21-6-2-3-7-21/h4-5,11-13H,2-3,6-10H2,1H3,(H,17,18,19)/t12-,13+
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.97E+3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of JAK2 in CD34+ human whole blood assessed as reduction in EOP induced STAT5 phosphorylation preincubated for 45 mins followed by EOP add...


J Med Chem 61: 1130-1152 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01598
More data for this
Ligand-Target Pair
JAK1/TYK2


(Homo sapiens (Human))
BDBM50243841
PNG
(CHEMBL4077614)
Show SMILES CN([C@@H]1C[C@@H](C1)NS(=O)(=O)N1CCCCC1)c1ncnc2[nH]ccc12
Show InChI InChI=1/C16H24N6O2S/c1-21(16-14-5-6-17-15(14)18-11-19-16)13-9-12(10-13)20-25(23,24)22-7-3-2-4-8-22/h5-6,11-13,20H,2-4,7-10H2,1H3,(H,17,18,19)/t12-,13+
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.19E+3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of JAK1/TYK2 in human whole blood assessed as reduction in IFNalpha induced STAT3 phosphorylation preincubated for 45 mins followed by IFN...


J Med Chem 61: 1130-1152 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01598
More data for this
Ligand-Target Pair
JAK1/TYK2


(Homo sapiens (Human))
BDBM50243843
PNG
(CHEMBL4104105)
Show SMILES CN([C@@H]1C[C@H](CS(=O)(=O)N2CCCC2)C1)c1ncnc2[nH]ccc12
Show InChI InChI=1/C16H23N5O2S/c1-20(16-14-4-5-17-15(14)18-11-19-16)13-8-12(9-13)10-24(22,23)21-6-2-3-7-21/h4-5,11-13H,2-3,6-10H2,1H3,(H,17,18,19)/t12-,13+
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 211n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of JAK1/TYK2 in human whole blood assessed as reduction in IFNalpha induced STAT3 phosphorylation preincubated for 45 mins followed by IFN...


J Med Chem 61: 1130-1152 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01598
More data for this
Ligand-Target Pair
Acidic mammalian chitinase (AMCase)


(Homo sapiens (Human))
BDBM50243800
PNG
(CHEMBL4075848)
Show SMILES CC(C)N(CCc1ccc(Cl)cc1)C1CCN(CC1)c1nc(N)n[nH]1
Show InChI InChI=1S/C18H27ClN6/c1-13(2)25(12-7-14-3-5-15(19)6-4-14)16-8-10-24(11-9-16)18-21-17(20)22-23-18/h3-6,13,16H,7-12H2,1-2H3,(H3,20,21,22,23)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 134n/an/an/an/an/an/a



OncoArendi Therapeutics SA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length C-terminal His-tagged acidic mammalian chitinase expressed in CHO-K1 cells using 4-methylumbelliferyl-bet...


J Med Chem 61: 695-710 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01051
More data for this
Ligand-Target Pair
Acidic mammalian chitinase


(Mus musculus)
BDBM50243800
PNG
(CHEMBL4075848)
Show SMILES CC(C)N(CCc1ccc(Cl)cc1)C1CCN(CC1)c1nc(N)n[nH]1
Show InChI InChI=1S/C18H27ClN6/c1-13(2)25(12-7-14-3-5-15(19)6-4-14)16-8-10-24(11-9-16)18-21-17(20)22-23-18/h3-6,13,16H,7-12H2,1-2H3,(H3,20,21,22,23)
KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 185n/an/an/an/an/an/a



OncoArendi Therapeutics SA

Curated by ChEMBL


Assay Description
Inhibition of [3H]cocaine binding to the dopamine transporter.


J Med Chem 61: 695-710 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01051
More data for this
Ligand-Target Pair
Chitinase 1


(Homo sapiens (Human))
BDBM50243800
PNG
(CHEMBL4075848)
Show SMILES CC(C)N(CCc1ccc(Cl)cc1)C1CCN(CC1)c1nc(N)n[nH]1
Show InChI InChI=1S/C18H27ClN6/c1-13(2)25(12-7-14-3-5-15(19)6-4-14)16-8-10-24(11-9-16)18-21-17(20)22-23-18/h3-6,13,16H,7-12H2,1-2H3,(H3,20,21,22,23)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 945n/an/an/an/an/an/a



OncoArendi Therapeutics SA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length C-terminal His-tagged chitotriosidase expressed in CHO-K1 cells using 4-methylumbelliferyl-beta-D-N,N',N\...


J Med Chem 61: 695-710 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01051
More data for this
Ligand-Target Pair
Chitotriosidase-1


(Mus musculus)
BDBM50243800
PNG
(CHEMBL4075848)
Show SMILES CC(C)N(CCc1ccc(Cl)cc1)C1CCN(CC1)c1nc(N)n[nH]1
Show InChI InChI=1S/C18H27ClN6/c1-13(2)25(12-7-14-3-5-15(19)6-4-14)16-8-10-24(11-9-16)18-21-17(20)22-23-18/h3-6,13,16H,7-12H2,1-2H3,(H3,20,21,22,23)
UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.57E+4n/an/an/an/an/an/a



OncoArendi Therapeutics SA

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant full length C-terminal His-tagged chitotriosidase expressed in CHO-K1 cells using 4-methylumbelliferyl-beta-D-N,N',N\...


J Med Chem 61: 695-710 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01051
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50243840
PNG
(CHEMBL4085264)
Show SMILES CCN(C)S(=O)(=O)N[C@H]1C[C@H](C1)N(C)c1ncnc2[nH]ccc12
Show InChI InChI=1/C14H22N6O2S/c1-4-19(2)23(21,22)18-10-7-11(8-10)20(3)14-12-5-6-15-13(12)16-9-17-14/h5-6,9-11,18H,4,7-8H2,1-3H3,(H,15,16,17)/t10-,11+
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 848n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human JAK2 using FITC-KGGEEEEYFELVKK as substrate in presence of 1 mM ATP by mobility shift assay


J Med Chem 61: 1130-1152 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01598
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50243841
PNG
(CHEMBL4077614)
Show SMILES CN([C@@H]1C[C@@H](C1)NS(=O)(=O)N1CCCCC1)c1ncnc2[nH]ccc12
Show InChI InChI=1/C16H24N6O2S/c1-21(16-14-5-6-17-15(14)18-11-19-16)13-9-12(10-13)20-25(23,24)22-7-3-2-4-8-22/h5-6,11-13,20H,2-4,7-10H2,1H3,(H,17,18,19)/t12-,13+
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 437n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human JAK2 using FITC-KGGEEEEYFELVKK as substrate in presence of 1 mM ATP by mobility shift assay


J Med Chem 61: 1130-1152 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01598
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50243842
PNG
(CHEMBL4066404)
Show SMILES CCCCN(C)S(=O)(=O)C[C@H]1C[C@H](C1)N(C)c1ncnc2[nH]ccc12
Show InChI InChI=1/C17H27N5O2S/c1-4-5-8-21(2)25(23,24)11-13-9-14(10-13)22(3)17-15-6-7-18-16(15)19-12-20-17/h6-7,12-14H,4-5,8-11H2,1-3H3,(H,18,19,20)/t13-,14+
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 888n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human JAK2 using FITC-KGGEEEEYFELVKK as substrate in presence of 1 mM ATP by mobility shift assay


J Med Chem 61: 1130-1152 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01598
More data for this
Ligand-Target Pair
Calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B


(Bos taurus)
BDBM50229882
PNG
(CHEMBL111902)
Show SMILES Nc1nc(Br)cn2ccnc12
Show InChI InChI=1S/C6H5BrN4/c7-4-3-11-2-1-9-6(11)5(8)10-4/h1-3H,(H2,8,10)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.67E+5n/an/an/an/an/an/a



URA CNRS 1111

Curated by ChEMBL


Assay Description
Inhibition of Shh signaling in mouse Shh-light2 cells by Gli-dependent firefly luciferase reporter gene assay


J Med Chem 35: 3353-8 (1992)


Article DOI: 10.1021/jm00096a008
BindingDB Entry DOI: 10.7270/Q21Z46N3
More data for this
Ligand-Target Pair
Calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B


(Bos taurus)
BDBM50229881
PNG
(CHEMBL114797)
Show SMILES CNc1nc(Br)cn2ccnc12
Show InChI InChI=1S/C7H7BrN4/c1-9-6-7-10-2-3-12(7)4-5(8)11-6/h2-4H,1H3,(H,9,11)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.70E+4n/an/an/an/an/an/a



URA CNRS 1111

Curated by ChEMBL


Assay Description
Inhibition of Shh signaling in mouse Shh-light2 cells by Gli-dependent firefly luciferase reporter gene assay


J Med Chem 35: 3353-8 (1992)


Article DOI: 10.1021/jm00096a008
BindingDB Entry DOI: 10.7270/Q21Z46N3
More data for this
Ligand-Target Pair
Calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B


(Bos taurus)
BDBM50229880
PNG
(CHEMBL116115)
Show SMILES CCNc1nc(Br)cn2ccnc12
Show InChI InChI=1S/C8H9BrN4/c1-2-10-7-8-11-3-4-13(8)5-6(9)12-7/h3-5H,2H2,1H3,(H,10,12)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 8.10E+4n/an/an/an/an/an/a



URA CNRS 1111

Curated by ChEMBL


Assay Description
Inhibition of Shh signaling in mouse Shh-light2 cells by Gli-dependent firefly luciferase reporter gene assay


J Med Chem 35: 3353-8 (1992)


Article DOI: 10.1021/jm00096a008
BindingDB Entry DOI: 10.7270/Q21Z46N3
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50243843
PNG
(CHEMBL4104105)
Show SMILES CN([C@@H]1C[C@H](CS(=O)(=O)N2CCCC2)C1)c1ncnc2[nH]ccc12
Show InChI InChI=1/C16H23N5O2S/c1-20(16-14-4-5-17-15(14)18-11-19-16)13-8-12(9-13)10-24(22,23)21-6-2-3-7-21/h4-5,11-13H,2-3,6-10H2,1H3,(H,17,18,19)/t12-,13+
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 244n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human JAK2 using FITC-KGGEEEEYFELVKK as substrate in presence of 1 mM ATP by mobility shift assay


J Med Chem 61: 1130-1152 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01598
More data for this
Ligand-Target Pair
Calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B


(Bos taurus)
BDBM50229878
PNG
(CHEMBL112904)
Show SMILES CNc1nc(Br)cn2cc(nc12)C#N
Show InChI InChI=1S/C8H6BrN5/c1-11-7-8-12-5(2-10)3-14(8)4-6(9)13-7/h3-4H,1H3,(H,11,13)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 7.00E+4n/an/an/an/an/an/a



URA CNRS 1111

Curated by ChEMBL


Assay Description
Inhibition of Shh signaling in mouse Shh-light2 cells by Gli-dependent firefly luciferase reporter gene assay


J Med Chem 35: 3353-8 (1992)


Article DOI: 10.1021/jm00096a008
BindingDB Entry DOI: 10.7270/Q21Z46N3
More data for this
Ligand-Target Pair
Calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B


(Bos taurus)
BDBM50229879
PNG
(CHEMBL430685)
Show SMILES CNc1nccn2c(Br)cnc12
Show InChI InChI=1S/C7H7BrN4/c1-9-6-7-11-4-5(8)12(7)3-2-10-6/h2-4H,1H3,(H,9,10)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.37E+5n/an/an/an/an/an/a



URA CNRS 1111

Curated by ChEMBL


Assay Description
Inhibition of Shh signaling in mouse Shh-light2 cells by Gli-dependent firefly luciferase reporter gene assay


J Med Chem 35: 3353-8 (1992)


Article DOI: 10.1021/jm00096a008
BindingDB Entry DOI: 10.7270/Q21Z46N3
More data for this
Ligand-Target Pair