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Compile Data Set for Download or QSAR

Found 756 hits with Last Name = 'barber' and Initial = 'j'   
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
Opioid receptor, delta 1b


(Danio rerio)
BDBM50019056
PNG
((S)-2-[(S)-2-(2-{2-[(S)-2-Amino-3-(4-hydroxy-pheny...)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C27H35N5O7S/c1-40-12-11-21(27(38)39)32-26(37)22(14-17-5-3-2-4-6-17)31-24(35)16-29-23(34)15-30-25(36)20(28)13-18-7-9-19(33)10-8-18/h2-10,20-22,33H,11-16,28H2,1H3,(H,29,34)(H,30,36)(H,31,35)(H,32,37)(H,38,39)/t20-,21-,22-/m0/s1
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45n/an/an/an/an/an/an/an/a



Instituto de Qu£mica Avanzada de Catalu£a (IQAC-CSIC)

Curated by ChEMBL




Bioorg Med Chem 25: 2260-2265 (2017)


BindingDB Entry DOI: 10.7270/Q2QR50CJ
More data for this
Ligand-Target Pair
Opioid receptor homologue


(Danio rerio)
BDBM50001465
PNG
((S)-2-[(S)-2-(2-{2-[(S)-2-Amino-3-(4-hydroxy-pheny...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C28H37N5O7/c1-17(2)12-23(28(39)40)33-27(38)22(14-18-6-4-3-5-7-18)32-25(36)16-30-24(35)15-31-26(37)21(29)13-19-8-10-20(34)11-9-19/h3-11,17,21-23,34H,12-16,29H2,1-2H3,(H,30,35)(H,31,37)(H,32,36)(H,33,38)(H,39,40)/t21-,22-,23-/m0/s1
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73n/an/an/an/an/an/an/an/a



Instituto de Qu£mica Avanzada de Catalu£a (IQAC-CSIC)

Curated by ChEMBL




Bioorg Med Chem 25: 2260-2265 (2017)


BindingDB Entry DOI: 10.7270/Q2QR50CJ
More data for this
Ligand-Target Pair
Opioid receptor, delta 1b


(Danio rerio)
BDBM50233416
PNG
(CHEMBL4065055)
Show SMILES [H][C@@]1(O[C@H]2C[C@H](N(C2)C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(N)=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |r|
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159n/an/an/an/an/an/an/an/a



Instituto de Qu£mica Avanzada de Catalu£a (IQAC-CSIC)

Curated by ChEMBL




Bioorg Med Chem 25: 2260-2265 (2017)


BindingDB Entry DOI: 10.7270/Q2QR50CJ
More data for this
Ligand-Target Pair
Opioid receptor, delta 1b


(Danio rerio)
BDBM50001465
PNG
((S)-2-[(S)-2-(2-{2-[(S)-2-Amino-3-(4-hydroxy-pheny...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C28H37N5O7/c1-17(2)12-23(28(39)40)33-27(38)22(14-18-6-4-3-5-7-18)32-25(36)16-30-24(35)15-31-26(37)21(29)13-19-8-10-20(34)11-9-19/h3-11,17,21-23,34H,12-16,29H2,1-2H3,(H,30,35)(H,31,37)(H,32,36)(H,33,38)(H,39,40)/t21-,22-,23-/m0/s1
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175n/an/an/an/an/an/an/an/a



Instituto de Qu£mica Avanzada de Catalu£a (IQAC-CSIC)

Curated by ChEMBL




Bioorg Med Chem 25: 2260-2265 (2017)


BindingDB Entry DOI: 10.7270/Q2QR50CJ
More data for this
Ligand-Target Pair
Mu opioid receptor-like OR2


(Danio rerio)
BDBM50000092
PNG
((-)-(etorphine) | (-)-morphine | (1S,5R,13R,14S)-1...)
Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4O)ccc5O |r,c:16,TLB:13:12:8.9.10:3.2.1|
Show InChI InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1
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187n/an/an/an/an/an/an/an/a



Instituto de Qu£mica Avanzada de Catalu£a (IQAC-CSIC)

Curated by ChEMBL




Bioorg Med Chem 25: 2260-2265 (2017)


BindingDB Entry DOI: 10.7270/Q2QR50CJ
More data for this
Ligand-Target Pair
Mu opioid receptor-like OR2


(Danio rerio)
BDBM50233418
PNG
(CHEMBL4101712)
Show SMILES [H][C@@]1(O[C@H]2C[C@H](N(C2)C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(N)=O)O[C@H](CO)[C@@H](O[C@@]2([H])O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O |r|
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203n/an/an/an/an/an/an/an/a



Instituto de Qu£mica Avanzada de Catalu£a (IQAC-CSIC)

Curated by ChEMBL




Bioorg Med Chem 25: 2260-2265 (2017)


BindingDB Entry DOI: 10.7270/Q2QR50CJ
More data for this
Ligand-Target Pair
Opioid receptor homologue


(Danio rerio)
BDBM50000092
PNG
((-)-(etorphine) | (-)-morphine | (1S,5R,13R,14S)-1...)
Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4O)ccc5O |r,c:16,TLB:13:12:8.9.10:3.2.1|
Show InChI InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1
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223n/an/an/an/an/an/an/an/a



Instituto de Qu£mica Avanzada de Catalu£a (IQAC-CSIC)

Curated by ChEMBL




Bioorg Med Chem 25: 2260-2265 (2017)


BindingDB Entry DOI: 10.7270/Q2QR50CJ
More data for this
Ligand-Target Pair
Mu opioid receptor-like OR2


(Danio rerio)
BDBM50233419
PNG
(CHEMBL4083712)
Show SMILES [H][C@@]1(O[C@H]2C[C@H](N(C2)C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(N)=O)O[C@H](CO)[C@@H](O[C@@]2([H])O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O |r|
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223n/an/an/an/an/an/an/an/a



Instituto de Qu£mica Avanzada de Catalu£a (IQAC-CSIC)

Curated by ChEMBL




Bioorg Med Chem 25: 2260-2265 (2017)


BindingDB Entry DOI: 10.7270/Q2QR50CJ
More data for this
Ligand-Target Pair
Mu opioid receptor-like OR2


(Danio rerio)
BDBM50233415
PNG
(CHEMBL4064725)
Show SMILES [H][C@]1(O[C@H]2C[C@H](N(C2)C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(N)=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O |r|
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239n/an/an/an/an/an/an/an/a



Instituto de Qu£mica Avanzada de Catalu£a (IQAC-CSIC)

Curated by ChEMBL




Bioorg Med Chem 25: 2260-2265 (2017)


BindingDB Entry DOI: 10.7270/Q2QR50CJ
More data for this
Ligand-Target Pair
Opioid receptor, delta 1b


(Danio rerio)
BDBM50233414
PNG
(CHEMBL4095111)
Show SMILES CSCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(N)=O |r|
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256n/an/an/an/an/an/an/an/a



Instituto de Qu£mica Avanzada de Catalu£a (IQAC-CSIC)

Curated by ChEMBL




Bioorg Med Chem 25: 2260-2265 (2017)


BindingDB Entry DOI: 10.7270/Q2QR50CJ
More data for this
Ligand-Target Pair
Mu opioid receptor-like OR2


(Danio rerio)
BDBM50233414
PNG
(CHEMBL4095111)
Show SMILES CSCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(N)=O |r|
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269n/an/an/an/an/an/an/an/a



Instituto de Qu£mica Avanzada de Catalu£a (IQAC-CSIC)

Curated by ChEMBL




Bioorg Med Chem 25: 2260-2265 (2017)


BindingDB Entry DOI: 10.7270/Q2QR50CJ
More data for this
Ligand-Target Pair
Mu opioid receptor-like OR2


(Danio rerio)
BDBM50233416
PNG
(CHEMBL4065055)
Show SMILES [H][C@@]1(O[C@H]2C[C@H](N(C2)C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(N)=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |r|
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313n/an/an/an/an/an/an/an/a



Instituto de Qu£mica Avanzada de Catalu£a (IQAC-CSIC)

Curated by ChEMBL




Bioorg Med Chem 25: 2260-2265 (2017)


BindingDB Entry DOI: 10.7270/Q2QR50CJ
More data for this
Ligand-Target Pair
Mu opioid receptor-like OR2


(Danio rerio)
BDBM50233417
PNG
(CHEMBL4102609)
Show SMILES [H][C@@]1(O[C@H]2C[C@H](N(C2)C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(N)=O)O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O |r|
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383n/an/an/an/an/an/an/an/a



Instituto de Qu£mica Avanzada de Catalu£a (IQAC-CSIC)

Curated by ChEMBL




Bioorg Med Chem 25: 2260-2265 (2017)


BindingDB Entry DOI: 10.7270/Q2QR50CJ
More data for this
Ligand-Target Pair
Opioid receptor homologue


(Danio rerio)
BDBM50233416
PNG
(CHEMBL4065055)
Show SMILES [H][C@@]1(O[C@H]2C[C@H](N(C2)C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(N)=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |r|
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390n/an/an/an/an/an/an/an/a



Instituto de Qu£mica Avanzada de Catalu£a (IQAC-CSIC)

Curated by ChEMBL




Bioorg Med Chem 25: 2260-2265 (2017)


BindingDB Entry DOI: 10.7270/Q2QR50CJ
More data for this
Ligand-Target Pair
Opioid receptor homologue


(Danio rerio)
BDBM50233417
PNG
(CHEMBL4102609)
Show SMILES [H][C@@]1(O[C@H]2C[C@H](N(C2)C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(N)=O)O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O |r|
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468n/an/an/an/an/an/an/an/a



Instituto de Qu£mica Avanzada de Catalu£a (IQAC-CSIC)

Curated by ChEMBL




Bioorg Med Chem 25: 2260-2265 (2017)


BindingDB Entry DOI: 10.7270/Q2QR50CJ
More data for this
Ligand-Target Pair
Opioid receptor, delta 1b


(Danio rerio)
BDBM50233417
PNG
(CHEMBL4102609)
Show SMILES [H][C@@]1(O[C@H]2C[C@H](N(C2)C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(N)=O)O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O |r|
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519n/an/an/an/an/an/an/an/a



Instituto de Qu£mica Avanzada de Catalu£a (IQAC-CSIC)

Curated by ChEMBL




Bioorg Med Chem 25: 2260-2265 (2017)


BindingDB Entry DOI: 10.7270/Q2QR50CJ
More data for this
Ligand-Target Pair
Opioid receptor, delta 1b


(Danio rerio)
BDBM50233419
PNG
(CHEMBL4083712)
Show SMILES [H][C@@]1(O[C@H]2C[C@H](N(C2)C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(N)=O)O[C@H](CO)[C@@H](O[C@@]2([H])O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O |r|
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528n/an/an/an/an/an/an/an/a



Instituto de Qu£mica Avanzada de Catalu£a (IQAC-CSIC)

Curated by ChEMBL




Bioorg Med Chem 25: 2260-2265 (2017)


BindingDB Entry DOI: 10.7270/Q2QR50CJ
More data for this
Ligand-Target Pair
Opioid receptor, delta 1b


(Danio rerio)
BDBM50233415
PNG
(CHEMBL4064725)
Show SMILES [H][C@]1(O[C@H]2C[C@H](N(C2)C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(N)=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O |r|
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536n/an/an/an/an/an/an/an/a



Instituto de Qu£mica Avanzada de Catalu£a (IQAC-CSIC)

Curated by ChEMBL




Bioorg Med Chem 25: 2260-2265 (2017)


BindingDB Entry DOI: 10.7270/Q2QR50CJ
More data for this
Ligand-Target Pair
Opioid receptor, delta 1b


(Danio rerio)
BDBM50233418
PNG
(CHEMBL4101712)
Show SMILES [H][C@@]1(O[C@H]2C[C@H](N(C2)C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(N)=O)O[C@H](CO)[C@@H](O[C@@]2([H])O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O |r|
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559n/an/an/an/an/an/an/an/a



Instituto de Qu£mica Avanzada de Catalu£a (IQAC-CSIC)

Curated by ChEMBL




Bioorg Med Chem 25: 2260-2265 (2017)


BindingDB Entry DOI: 10.7270/Q2QR50CJ
More data for this
Ligand-Target Pair
Opioid receptor homologue


(Danio rerio)
BDBM50233414
PNG
(CHEMBL4095111)
Show SMILES CSCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(N)=O |r|
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566n/an/an/an/an/an/an/an/a



Instituto de Qu£mica Avanzada de Catalu£a (IQAC-CSIC)

Curated by ChEMBL




Bioorg Med Chem 25: 2260-2265 (2017)


BindingDB Entry DOI: 10.7270/Q2QR50CJ
More data for this
Ligand-Target Pair
Opioid receptor homologue


(Danio rerio)
BDBM50233415
PNG
(CHEMBL4064725)
Show SMILES [H][C@]1(O[C@H]2C[C@H](N(C2)C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(N)=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O |r|
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609n/an/an/an/an/an/an/an/a



Instituto de Qu£mica Avanzada de Catalu£a (IQAC-CSIC)

Curated by ChEMBL




Bioorg Med Chem 25: 2260-2265 (2017)


BindingDB Entry DOI: 10.7270/Q2QR50CJ
More data for this
Ligand-Target Pair
Opioid receptor homologue


(Danio rerio)
BDBM50233418
PNG
(CHEMBL4101712)
Show SMILES [H][C@@]1(O[C@H]2C[C@H](N(C2)C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(N)=O)O[C@H](CO)[C@@H](O[C@@]2([H])O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O |r|
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635n/an/an/an/an/an/an/an/a



Instituto de Qu£mica Avanzada de Catalu£a (IQAC-CSIC)

Curated by ChEMBL




Bioorg Med Chem 25: 2260-2265 (2017)


BindingDB Entry DOI: 10.7270/Q2QR50CJ
More data for this
Ligand-Target Pair
Mu opioid receptor-like OR2


(Danio rerio)
BDBM50019056
PNG
((S)-2-[(S)-2-(2-{2-[(S)-2-Amino-3-(4-hydroxy-pheny...)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C27H35N5O7S/c1-40-12-11-21(27(38)39)32-26(37)22(14-17-5-3-2-4-6-17)31-24(35)16-29-23(34)15-30-25(36)20(28)13-18-7-9-19(33)10-8-18/h2-10,20-22,33H,11-16,28H2,1H3,(H,29,34)(H,30,36)(H,31,35)(H,32,37)(H,38,39)/t20-,21-,22-/m0/s1
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684n/an/an/an/an/an/an/an/a



Instituto de Qu£mica Avanzada de Catalu£a (IQAC-CSIC)

Curated by ChEMBL




Bioorg Med Chem 25: 2260-2265 (2017)


BindingDB Entry DOI: 10.7270/Q2QR50CJ
More data for this
Ligand-Target Pair
Opioid receptor homologue


(Danio rerio)
BDBM50233419
PNG
(CHEMBL4083712)
Show SMILES [H][C@@]1(O[C@H]2C[C@H](N(C2)C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(N)=O)O[C@H](CO)[C@@H](O[C@@]2([H])O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O |r|
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843n/an/an/an/an/an/an/an/a



Instituto de Qu£mica Avanzada de Catalu£a (IQAC-CSIC)

Curated by ChEMBL




Bioorg Med Chem 25: 2260-2265 (2017)


BindingDB Entry DOI: 10.7270/Q2QR50CJ
More data for this
Ligand-Target Pair
Mu opioid receptor-like OR2


(Danio rerio)
BDBM50001465
PNG
((S)-2-[(S)-2-(2-{2-[(S)-2-Amino-3-(4-hydroxy-pheny...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C28H37N5O7/c1-17(2)12-23(28(39)40)33-27(38)22(14-18-6-4-3-5-7-18)32-25(36)16-30-24(35)15-31-26(37)21(29)13-19-8-10-20(34)11-9-19/h3-11,17,21-23,34H,12-16,29H2,1-2H3,(H,30,35)(H,31,37)(H,32,36)(H,33,38)(H,39,40)/t21-,22-,23-/m0/s1
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1.32E+3n/an/an/an/an/an/an/an/a



Instituto de Qu£mica Avanzada de Catalu£a (IQAC-CSIC)

Curated by ChEMBL




Bioorg Med Chem 25: 2260-2265 (2017)


BindingDB Entry DOI: 10.7270/Q2QR50CJ
More data for this
Ligand-Target Pair
Opioid receptor, delta 1b


(Danio rerio)
BDBM50000092
PNG
((-)-(etorphine) | (-)-morphine | (1S,5R,13R,14S)-1...)
Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4O)ccc5O |r,c:16,TLB:13:12:8.9.10:3.2.1|
Show InChI InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1
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1.43E+3n/an/an/an/an/an/an/an/a



Instituto de Qu£mica Avanzada de Catalu£a (IQAC-CSIC)

Curated by ChEMBL




Bioorg Med Chem 25: 2260-2265 (2017)


BindingDB Entry DOI: 10.7270/Q2QR50CJ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM16385
PNG
(5-[3-(2-ethoxyphenyl)-[1,2,4]triazolo[3,4-a]pyridi...)
Show SMILES CCOc1ccccc1-c1nnc2ccc(cn12)-c1ocnc1-c1ccc(F)cc1
Show InChI InChI=1S/C23H17FN4O2/c1-2-29-19-6-4-3-5-18(19)23-27-26-20-12-9-16(13-28(20)23)22-21(25-14-30-22)15-7-10-17(24)11-8-15/h3-14H,2H2,1H3
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n/an/a 0.400n/an/an/an/an/an/a



Pfizer



Assay Description
The IC50s were determined by incubating each test compound with activated p38-alpha in a 96-well plate that had been pre-treated with ATF-2-GST to al...


Bioorg Med Chem Lett 16: 4339-44 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.056
BindingDB Entry DOI: 10.7270/Q2251GFZ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM16384
PNG
(4-(4-fluorophenyl)-5-[3-(2-methoxyphenyl)-[1,2,4]t...)
Show SMILES COc1ccccc1-c1nnc2ccc(cn12)-c1ocnc1-c1ccc(F)cc1
Show InChI InChI=1S/C22H15FN4O2/c1-28-18-5-3-2-4-17(18)22-26-25-19-11-8-15(12-27(19)22)21-20(24-13-29-21)14-6-9-16(23)10-7-14/h2-13H,1H3
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Pfizer



Assay Description
The IC50s were determined by incubating each test compound with activated p38-alpha in a 96-well plate that had been pre-treated with ATF-2-GST to al...


Bioorg Med Chem Lett 16: 4339-44 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.056
BindingDB Entry DOI: 10.7270/Q2251GFZ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50168742
PNG
((2R,3R)-3-Hydroxy-3-methyl-1-[4-(quinolin-8-ylmeth...)
Show SMILES C[C@@]1(O)CCCN([C@H]1C(=O)NO)S(=O)(=O)c1ccc(OCc2cccc3cccnc23)cc1
Show InChI InChI=1S/C23H25N3O6S/c1-23(28)12-4-14-26(21(23)22(27)25-29)33(30,31)19-10-8-18(9-11-19)32-15-17-6-2-5-16-7-3-13-24-20(16)17/h2-3,5-11,13,21,28-29H,4,12,14-15H2,1H3,(H,25,27)/t21-,23+/m0/s1
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n/an/a 0.480n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibitory concentration against TNF-alpha release in LPS treated whole blood


Bioorg Med Chem Lett 15: 3385-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.037
BindingDB Entry DOI: 10.7270/Q25D8RCC
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50167611
PNG
((2R,5R)-1-[4-(2-Chloro-4-fluoro-benzyloxy)-benzene...)
Show SMILES CC1(C)C[C@@H](O)CN([C@H]1C(=O)NO)S(=O)(=O)c1ccc(OCc2ccc(F)cc2Cl)cc1
Show InChI InChI=1S/C21H24ClFN2O6S/c1-21(2)10-15(26)11-25(19(21)20(27)24-28)32(29,30)17-7-5-16(6-8-17)31-12-13-3-4-14(23)9-18(13)22/h3-9,15,19,26,28H,10-12H2,1-2H3,(H,24,27)/t15-,19+/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



Pfizer Global Research and Development Groton Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against Matrix metalloproteinase-13 (MMP-13)


Bioorg Med Chem Lett 15: 2808-11 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.105
BindingDB Entry DOI: 10.7270/Q2BC3Z24
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM16390
PNG
(4-(2,4-difluorophenyl)-5-[3-(1-methylcyclopropyl)-...)
Show SMILES CC1(CC1)c1nnc2ccc(cn12)-c1ocnc1-c1ccc(F)cc1F
Show InChI InChI=1S/C19H14F2N4O/c1-19(6-7-19)18-24-23-15-5-2-11(9-25(15)18)17-16(22-10-26-17)13-4-3-12(20)8-14(13)21/h2-5,8-10H,6-7H2,1H3
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n/an/a 0.700n/an/an/an/an/an/a



Pfizer



Assay Description
The IC50s were determined by incubating each test compound with activated p38-alpha in a 96-well plate that had been pre-treated with ATF-2-GST to al...


Bioorg Med Chem Lett 16: 4339-44 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.056
BindingDB Entry DOI: 10.7270/Q2251GFZ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM15413
PNG
(4-(4-fluorophenyl)-5-[1-(propan-2-yl)-1H-1,2,3-ben...)
Show SMILES CC(C)n1nnc2ccc(cc12)-c1ocnc1-c1ccc(F)cc1
Show InChI InChI=1S/C18H15FN4O/c1-11(2)23-16-9-13(5-8-15(16)21-22-23)18-17(20-10-24-18)12-3-6-14(19)7-4-12/h3-11H,1-2H3
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n/an/a 0.900n/an/an/an/a7.230



Pfizer



Assay Description
The IC50s were determined by incubating each test compound with activated p38-alpha in a 96-well plate that had been pre-treated with ATF-2-GST to al...


J Med Chem 48: 5728-37 (2005)


Article DOI: 10.1021/jm050346q
BindingDB Entry DOI: 10.7270/Q2CR5RMP
More data for this
Ligand-Target Pair
Matrix Metalloproteinase-8 (MMP-8)


(Homo sapiens (Human))
BDBM50168737
PNG
((2R,3R)-1-[4-(2-Chloro-4-fluoro-benzyloxy)-benzene...)
Show SMILES C[C@@]1(O)CCCN([C@H]1C(=O)NO)S(=O)(=O)c1ccc(OCc2ccc(F)cc2Cl)cc1
Show InChI InChI=1S/C20H22ClFN2O6S/c1-20(26)9-2-10-24(18(20)19(25)23-27)31(28,29)16-7-5-15(6-8-16)30-12-13-3-4-14(22)11-17(13)21/h3-8,11,18,26-27H,2,9-10,12H2,1H3,(H,23,25)/t18-,20+/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibitory concentration against MMP-8


Bioorg Med Chem Lett 15: 3385-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.037
BindingDB Entry DOI: 10.7270/Q25D8RCC
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50118975
PNG
(4-(4-Methoxy-benzenesulfonyl)-1-(thiophene-2-carbo...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1Cc2ccccc2N(CC1C(=O)NO)C(=O)c1cccs1
Show InChI InChI=1S/C22H21N3O6S2/c1-31-16-8-10-17(11-9-16)33(29,30)25-13-15-5-2-3-6-18(15)24(14-19(25)21(26)23-28)22(27)20-7-4-12-32-20/h2-12,19,28H,13-14H2,1H3,(H,23,26)
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n/an/a 1n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibition of matrix metalloprotease-13.


Bioorg Med Chem Lett 13: 3243-6 (2003)


BindingDB Entry DOI: 10.7270/Q2Q23ZMM
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM16392
PNG
(4-(2,4-difluorophenyl)-5-[3-(1-methylcyclobutyl)-[...)
Show SMILES CC1(CCC1)c1nnc2ccc(cn12)-c1ocnc1-c1ccc(F)cc1F
Show InChI InChI=1S/C20H16F2N4O/c1-20(7-2-8-20)19-25-24-16-6-3-12(10-26(16)19)18-17(23-11-27-18)14-5-4-13(21)9-15(14)22/h3-6,9-11H,2,7-8H2,1H3
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n/an/a 1.10n/an/an/an/an/an/a



Pfizer



Assay Description
The IC50s were determined by incubating each test compound with activated p38-alpha in a 96-well plate that had been pre-treated with ATF-2-GST to al...


Bioorg Med Chem Lett 16: 4339-44 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.056
BindingDB Entry DOI: 10.7270/Q2251GFZ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM16393
PNG
(5-{3-tert-butyl-[1,2,4]triazolo[3,4-a]pyridin-6-yl...)
Show SMILES CC(C)(C)c1nnc2ccc(cn12)-c1ocnc1-c1ccc(F)cc1F
Show InChI InChI=1S/C19H16F2N4O/c1-19(2,3)18-24-23-15-7-4-11(9-25(15)18)17-16(22-10-26-17)13-6-5-12(20)8-14(13)21/h4-10H,1-3H3
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n/an/a 1.10n/an/an/an/an/an/a



Pfizer



Assay Description
The IC50s were determined by incubating each test compound with activated p38-alpha in a 96-well plate that had been pre-treated with ATF-2-GST to al...


Bioorg Med Chem Lett 16: 4339-44 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.056
BindingDB Entry DOI: 10.7270/Q2251GFZ
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50167619
PNG
((2R,5R)-5-Hydroxy-3,3-dimethyl-1-[4-(4-methyl-benz...)
Show SMILES Cc1ccc(COc2ccc(cc2)S(=O)(=O)N2C[C@H](O)CC(C)(C)[C@@H]2C(=O)NO)cc1
Show InChI InChI=1S/C22H28N2O6S/c1-15-4-6-16(7-5-15)14-30-18-8-10-19(11-9-18)31(28,29)24-13-17(25)12-22(2,3)20(24)21(26)23-27/h4-11,17,20,25,27H,12-14H2,1-3H3,(H,23,26)/t17-,20+/m1/s1
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n/an/a 1.20n/an/an/an/an/an/a



Pfizer Global Research and Development Groton Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against Matrix metalloproteinase-13 (MMP-13)


Bioorg Med Chem Lett 15: 2808-11 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.105
BindingDB Entry DOI: 10.7270/Q2BC3Z24
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50167618
PNG
((2R,5R)-1-[4-(4-Bromo-benzyloxy)-benzenesulfonyl]-...)
Show SMILES CC1(C)C[C@@H](O)CN([C@H]1C(=O)NO)S(=O)(=O)c1ccc(OCc2ccc(Br)cc2)cc1
Show InChI InChI=1S/C21H25BrN2O6S/c1-21(2)11-16(25)12-24(19(21)20(26)23-27)31(28,29)18-9-7-17(8-10-18)30-13-14-3-5-15(22)6-4-14/h3-10,16,19,25,27H,11-13H2,1-2H3,(H,23,26)/t16-,19+/m1/s1
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n/an/a 1.40n/an/an/an/an/an/a



Pfizer Global Research and Development Groton Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against Matrix metalloproteinase-13 (MMP-13)


Bioorg Med Chem Lett 15: 2808-11 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.105
BindingDB Entry DOI: 10.7270/Q2BC3Z24
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM16398
PNG
(4-(2,5-difluorophenyl)-5-[3-(1-methylcyclobutyl)-[...)
Show SMILES CC1(CCC1)c1nnc2ccc(cn12)-c1ocnc1-c1cc(F)ccc1F
Show InChI InChI=1S/C20H16F2N4O/c1-20(7-2-8-20)19-25-24-16-6-3-12(10-26(16)19)18-17(23-11-27-18)14-9-13(21)4-5-15(14)22/h3-6,9-11H,2,7-8H2,1H3
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n/an/a 1.5n/an/an/an/an/an/a



Pfizer



Assay Description
The IC50s were determined by incubating each test compound with activated p38-alpha in a 96-well plate that had been pre-treated with ATF-2-GST to al...


Bioorg Med Chem Lett 16: 4339-44 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.056
BindingDB Entry DOI: 10.7270/Q2251GFZ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50168743
PNG
((2R,3R)-1-[4-(3-Fluoro-2-methyl-benzyloxy)-benzene...)
Show SMILES Cc1c(F)cccc1COc1ccc(cc1)S(=O)(=O)N1CCC[C@@](C)(O)[C@@H]1C(=O)NO
Show InChI InChI=1S/C21H25FN2O6S/c1-14-15(5-3-6-18(14)22)13-30-16-7-9-17(10-8-16)31(28,29)24-12-4-11-21(2,26)19(24)20(25)23-27/h3,5-10,19,26-27H,4,11-13H2,1-2H3,(H,23,25)/t19-,21+/m0/s1
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n/an/a 1.60n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibitory concentration against TNF-alpha release in LPS treated whole blood


Bioorg Med Chem Lett 15: 3385-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.037
BindingDB Entry DOI: 10.7270/Q25D8RCC
More data for this
Ligand-Target Pair
ADAM17


(Rattus norvegicus)
BDBM50168758
PNG
((2R,3S)-3-Ethyl-1-[4-(4-fluoro-benzyloxy)-benzenes...)
Show SMILES CC[C@]1(O)CCCN([C@H]1C(=O)NO)S(=O)(=O)c1ccc(OCc2ccc(F)cc2)cc1
Show InChI InChI=1S/C21H25FN2O6S/c1-2-21(26)12-3-13-24(19(21)20(25)23-27)31(28,29)18-10-8-17(9-11-18)30-14-15-4-6-16(22)7-5-15/h4-11,19,26-27H,2-3,12-14H2,1H3,(H,23,25)/t19-,21-/m0/s1
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n/an/a 1.70n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against rat TACE


Bioorg Med Chem Lett 15: 3385-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.037
BindingDB Entry DOI: 10.7270/Q25D8RCC
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM16404
PNG
(5-{3-tert-butyl-[1,2,4]triazolo[3,4-a]pyridin-6-yl...)
Show SMILES CC(C)(C)c1nnc2ccc(cn12)-c1ocnc1-c1cc(F)c(F)cc1F
Show InChI InChI=1S/C19H15F3N4O/c1-19(2,3)18-25-24-15-5-4-10(8-26(15)18)17-16(23-9-27-17)11-6-13(21)14(22)7-12(11)20/h4-9H,1-3H3
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n/an/a 1.80n/an/an/an/an/an/a



Pfizer



Assay Description
The IC50s were determined by incubating each test compound with activated p38-alpha in a 96-well plate that had been pre-treated with ATF-2-GST to al...


Bioorg Med Chem Lett 16: 4339-44 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.056
BindingDB Entry DOI: 10.7270/Q2251GFZ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50168738
PNG
((2R,3R)-1-[4-(5-Fluoro-2-methyl-benzyloxy)-benzene...)
Show SMILES Cc1ccc(F)cc1COc1ccc(cc1)S(=O)(=O)N1CCC[C@@](C)(O)[C@@H]1C(=O)NO
Show InChI InChI=1S/C21H25FN2O6S/c1-14-4-5-16(22)12-15(14)13-30-17-6-8-18(9-7-17)31(28,29)24-11-3-10-21(2,26)19(24)20(25)23-27/h4-9,12,19,26-27H,3,10-11,13H2,1-2H3,(H,23,25)/t19-,21+/m0/s1
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n/an/a 1.90n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibitory concentration against TNF-alpha release in LPS treated whole blood


Bioorg Med Chem Lett 15: 3385-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.037
BindingDB Entry DOI: 10.7270/Q25D8RCC
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM15459
PNG
(4-[1-methyl-2-(piperidin-4-yl)-4-[3-(trifluorometh...)
Show SMILES C[C@H](Nc1cc(ccn1)-c1c(nc(C2CCNCC2)n1C)-c1cccc(c1)C(F)(F)F)c1ccccc1 |r|
Show InChI InChI=1S/C29H30F3N5/c1-19(20-7-4-3-5-8-20)35-25-18-23(13-16-34-25)27-26(22-9-6-10-24(17-22)29(30,31)32)36-28(37(27)2)21-11-14-33-15-12-21/h3-10,13,16-19,21,33H,11-12,14-15H2,1-2H3,(H,34,35)/t19-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Pfizer



Assay Description
The IC50s were determined by incubating each test compound with activated p38-alpha in a 96-well plate that had been pre-treated with ATF-2-GST to al...


Bioorg Med Chem Lett 14: 919-23 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.023
BindingDB Entry DOI: 10.7270/Q28050V6
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Collagenase 3


(Homo sapiens (Human))
BDBM50167620
PNG
((2R,5R)-1-[4-(5-Fluoro-2-methyl-benzyloxy)-benzene...)
Show SMILES Cc1ccc(F)cc1COc1ccc(cc1)S(=O)(=O)N1C[C@H](O)CC[C@@H]1C(=O)NO
Show InChI InChI=1S/C20H23FN2O6S/c1-13-2-3-15(21)10-14(13)12-29-17-5-7-18(8-6-17)30(27,28)23-11-16(24)4-9-19(23)20(25)22-26/h2-3,5-8,10,16,19,24,26H,4,9,11-12H2,1H3,(H,22,25)/t16-,19-/m1/s1
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n/an/a 2.10n/an/an/an/an/an/a



Pfizer Global Research and Development Groton Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against Matrix metalloproteinase-13 (MMP-13)


Bioorg Med Chem Lett 15: 2808-11 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.105
BindingDB Entry DOI: 10.7270/Q2BC3Z24
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50168752
PNG
((2R,3R)-3-Hydroxy-3-methyl-1-[4-(2-methyl-benzylox...)
Show SMILES Cc1ccccc1COc1ccc(cc1)S(=O)(=O)N1CCC[C@@](C)(O)[C@@H]1C(=O)NO
Show InChI InChI=1S/C21H26N2O6S/c1-15-6-3-4-7-16(15)14-29-17-8-10-18(11-9-17)30(27,28)23-13-5-12-21(2,25)19(23)20(24)22-26/h3-4,6-11,19,25-26H,5,12-14H2,1-2H3,(H,22,24)/t19-,21+/m0/s1
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n/an/a 2.20n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibitory concentration against TNF-alpha release in LPS treated whole blood


Bioorg Med Chem Lett 15: 3385-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.037
BindingDB Entry DOI: 10.7270/Q25D8RCC
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM16346
PNG
(4-(4-chloro-2-fluorophenyl)-5-[3-(propan-2-yl)-[1,...)
Show SMILES CC(C)c1nnc2ccc(cn12)-c1ocnc1-c1ccc(Cl)cc1F
Show InChI InChI=1S/C18H14ClFN4O/c1-10(2)18-23-22-15-6-3-11(8-24(15)18)17-16(21-9-25-17)13-5-4-12(19)7-14(13)20/h3-10H,1-2H3
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n/an/a 2.20n/an/an/an/a7.230



Pfizer



Assay Description
The IC50s were determined by incubating each test compound with activated p38-alpha in a 96-well plate that had been pre-treated with ATF-2-GST to al...


Bioorg Med Chem Lett 16: 4339-44 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.056
BindingDB Entry DOI: 10.7270/Q2251GFZ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM16401
PNG
(5-[3-(1-methylcyclopropyl)-[1,2,4]triazolo[3,4-a]p...)
Show SMILES CC1(CC1)c1nnc2ccc(cn12)-c1ocnc1-c1cc(F)c(F)cc1F
Show InChI InChI=1S/C19H13F3N4O/c1-19(4-5-19)18-25-24-15-3-2-10(8-26(15)18)17-16(23-9-27-17)11-6-13(21)14(22)7-12(11)20/h2-3,6-9H,4-5H2,1H3
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n/an/a 2.30n/an/an/an/an/an/a



Pfizer



Assay Description
The IC50s were determined by incubating each test compound with activated p38-alpha in a 96-well plate that had been pre-treated with ATF-2-GST to al...


Bioorg Med Chem Lett 16: 4339-44 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.056
BindingDB Entry DOI: 10.7270/Q2251GFZ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM16348
PNG
(4-(2-chloro-4-fluorophenyl)-5-[3-(propan-2-yl)-[1,...)
Show SMILES CC(C)c1nnc2ccc(cn12)-c1ocnc1-c1ccc(F)cc1Cl
Show InChI InChI=1S/C18H14ClFN4O/c1-10(2)18-23-22-15-6-3-11(8-24(15)18)17-16(21-9-25-17)13-5-4-12(20)7-14(13)19/h3-10H,1-2H3
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n/an/a 2.5n/an/an/an/an/an/a



Pfizer



Assay Description
The IC50s were determined by incubating each test compound with activated p38-alpha in a 96-well plate that had been pre-treated with ATF-2-GST to al...


Bioorg Med Chem Lett 16: 4339-44 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.056
BindingDB Entry DOI: 10.7270/Q2251GFZ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM16403
PNG
(5-[3-(1-methylcyclobutyl)-[1,2,4]triazolo[3,4-a]py...)
Show SMILES CC1(CCC1)c1nnc2ccc(cn12)-c1ocnc1-c1cc(F)c(F)cc1F
Show InChI InChI=1S/C20H15F3N4O/c1-20(5-2-6-20)19-26-25-16-4-3-11(9-27(16)19)18-17(24-10-28-18)12-7-14(22)15(23)8-13(12)21/h3-4,7-10H,2,5-6H2,1H3
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n/an/a 2.5n/an/an/an/an/an/a



Pfizer



Assay Description
The IC50s were determined by incubating each test compound with activated p38-alpha in a 96-well plate that had been pre-treated with ATF-2-GST to al...


Bioorg Med Chem Lett 16: 4339-44 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.056
BindingDB Entry DOI: 10.7270/Q2251GFZ
More data for this
Ligand-Target Pair
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