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Compile Data Set for Download or QSAR

Found 17 hits with Last Name = 'ragan' and Initial = 'ja'   
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
Ghrelin receptor


(Homo sapiens (Human))
BDBM50120502
PNG
(2-Amino-N-[(R)-2-(3a-benzyl-2-tert-butyl-3-oxo-2,3...)
Show SMILES CC(C)(C)N1N=C2CCN(CC2(Cc2ccccc2)C1=O)C(=O)[C@@H](COCc1ccc(F)c(F)c1)NC(=O)C(C)(C)N |t:5|
Show InChI InChI=1S/C31H39F2N5O4/c1-29(2,3)38-28(41)31(16-20-9-7-6-8-10-20)19-37(14-13-25(31)36-38)26(39)24(35-27(40)30(4,5)34)18-42-17-21-11-12-22(32)23(33)15-21/h6-12,15,24H,13-14,16-19,34H2,1-5H3,(H,35,40)/t24-,31?/m1/s1
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0.340n/an/an/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
In vitro binding affinity of the compound was determined against human type 1a growth hormone secretagogue receptor (hGHS-R1a), using [125I]-ghrelin ...


Bioorg Med Chem Lett 12: 3279-82 (2002)


BindingDB Entry DOI: 10.7270/Q23F4NZZ
More data for this
Ligand-Target Pair
Ghrelin receptor


(Homo sapiens (Human))
BDBM50120504
PNG
(2-Amino-N-[(R)-2-[3a-benzyl-3-oxo-2-(2,2,2-trifluo...)
Show SMILES CC(C)(N)C(=O)N[C@H](COCc1ccc(F)c(F)c1)C(=O)N1CCC2=NN(CC(F)(F)F)C(=O)C2(Cc2ccccc2)C1 |t:25|
Show InChI InChI=1S/C29H32F5N5O4/c1-27(2,35)25(41)36-22(15-43-14-19-8-9-20(30)21(31)12-19)24(40)38-11-10-23-28(16-38,13-18-6-4-3-5-7-18)26(42)39(37-23)17-29(32,33)34/h3-9,12,22H,10-11,13-17,35H2,1-2H3,(H,36,41)/t22-,28?/m1/s1
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0.450n/an/an/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
In vitro binding affinity of the compound was determined against human type 1a growth hormone secretagogue receptor (hGHS-R1a), using [125I]-ghrelin ...


Bioorg Med Chem Lett 12: 3279-82 (2002)


BindingDB Entry DOI: 10.7270/Q23F4NZZ
More data for this
Ligand-Target Pair
Ghrelin receptor


(Homo sapiens (Human))
BDBM50120505
PNG
(2-Amino-N-{(R)-1-(2,4-difluoro-benzyloxymethyl)-2-...)
Show SMILES CC(C)(N)C(=O)N[C@H](COCc1ccc(F)cc1F)C(=O)N1CCC2=NN(CC(F)(F)F)C(=O)[C@]2(Cc2ccccn2)C1 |t:25|
Show InChI InChI=1S/C28H31F5N6O4/c1-26(2,34)24(41)36-21(14-43-13-17-6-7-18(29)11-20(17)30)23(40)38-10-8-22-27(15-38,12-19-5-3-4-9-35-19)25(42)39(37-22)16-28(31,32)33/h3-7,9,11,21H,8,10,12-16,34H2,1-2H3,(H,36,41)/t21-,27-/m1/s1
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5n/an/an/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
In vitro binding affinity of the compound was determined against human type 1a growth hormone secretagogue receptor (hGHS-R1a), using [125I]-ghrelin ...


Bioorg Med Chem Lett 12: 3279-82 (2002)


BindingDB Entry DOI: 10.7270/Q23F4NZZ
More data for this
Ligand-Target Pair
Ghrelin receptor


(Homo sapiens (Human))
BDBM50083974
PNG
(2-Amino-N-[(R)-2-((R)-3a-benzyl-2-methyl-3-oxo-2,3...)
Show SMILES CN1N=C2CCN(C[C@@]2(Cc2ccccc2)C1=O)C(=O)[C@@H](COCc1ccccc1)NC(=O)C(C)(C)N |t:2|
Show InChI InChI=1S/C28H35N5O4/c1-27(2,29)25(35)30-22(18-37-17-21-12-8-5-9-13-21)24(34)33-15-14-23-28(19-33,26(36)32(3)31-23)16-20-10-6-4-7-11-20/h4-13,22H,14-19,29H2,1-3H3,(H,30,35)/t22-,28-/m1/s1
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7n/an/an/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
In vitro binding affinity of the compound was determined against human type 1a growth hormone secretagogue receptor (hGHS-R1a), using [125I]-ghrelin ...


Bioorg Med Chem Lett 12: 3279-82 (2002)


BindingDB Entry DOI: 10.7270/Q23F4NZZ
More data for this
Ligand-Target Pair
Ghrelin receptor


(Homo sapiens (Human))
BDBM50120503
PNG
(2-Amino-N-[(R)-2-(3a-benzyl-2-methyl-3-oxo-2,3,3a,...)
Show SMILES CN1N=C2CCN(CC2(Cc2ccccc2)C1=O)C(=O)[C@@H](COCc1ccc(F)c(F)c1)NC(=O)C(C)(C)N |t:2|
Show InChI InChI=1S/C28H33F2N5O4/c1-27(2,31)25(37)32-22(16-39-15-19-9-10-20(29)21(30)13-19)24(36)35-12-11-23-28(17-35,26(38)34(3)33-23)14-18-7-5-4-6-8-18/h4-10,13,22H,11-12,14-17,31H2,1-3H3,(H,32,37)/t22-,28?/m1/s1
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18n/an/an/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
In vitro binding affinity of the compound was determined against human type 1a growth hormone secretagogue receptor (hGHS-R1a), using [125I]-ghrelin ...


Bioorg Med Chem Lett 12: 3279-82 (2002)


BindingDB Entry DOI: 10.7270/Q23F4NZZ
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))
BDBM50104969
PNG
((R)-N*4*-Hydroxy-2-isobutyl-N*1*-[(S)-2-(4-methoxy...)
Show SMILES CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)CC(=O)NO
Show InChI InChI=1S/C19H29N3O5/c1-12(2)9-14(11-17(23)22-26)18(24)21-16(19(25)20-3)10-13-5-7-15(27-4)8-6-13/h5-8,12,14,16,26H,9-11H2,1-4H3,(H,20,25)(H,21,24)(H,22,23)/t14-,16+/m1/s1
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n/an/a 1.90n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Matrix Metallo Proteinase-1(MMP-1)


Bioorg Med Chem Lett 6: 1719-1724 (1996)


Article DOI: 10.1016/0960-894X(96)00303-4
BindingDB Entry DOI: 10.7270/Q23X86K0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Interstitial collagenase


(Homo sapiens (Human))
BDBM50287496
PNG
(CHEMBL48226 | N*4*-Hydroxy-N*1*-[(S)-2-(4-methoxy-...)
Show SMILES CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)C(CC(=O)NO)c1ccccc1
Show InChI InChI=1S/C21H25N3O5/c1-22-21(27)18(12-14-8-10-16(29-2)11-9-14)23-20(26)17(13-19(25)24-28)15-6-4-3-5-7-15/h3-11,17-18,28H,12-13H2,1-2H3,(H,22,27)(H,23,26)(H,24,25)/t17?,18-/m0/s1
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n/an/a 40n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Matrix Metallo Proteinase-1(MMP-1)


Bioorg Med Chem Lett 6: 1719-1724 (1996)


Article DOI: 10.1016/0960-894X(96)00303-4
BindingDB Entry DOI: 10.7270/Q23X86K0
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))
BDBM50287491
PNG
(CHEMBL295392 | Inhibitors of MMP-1: An examination...)
Show SMILES CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)C1(CC(=O)NO)CCCCC1
Show InChI InChI=1S/C20H29N3O5/c1-21-18(25)16(12-14-6-8-15(28-2)9-7-14)22-19(26)20(13-17(24)23-27)10-4-3-5-11-20/h6-9,16,27H,3-5,10-13H2,1-2H3,(H,21,25)(H,22,26)(H,23,24)/t16-/m0/s1
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n/an/a 150n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Matrix Metallo Proteinase-1(MMP-1)


Bioorg Med Chem Lett 6: 1719-1724 (1996)


Article DOI: 10.1016/0960-894X(96)00303-4
BindingDB Entry DOI: 10.7270/Q23X86K0
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))
BDBM50287493
PNG
(CHEMBL296142 | N*4*-Hydroxy-2-isobutyl-N*1*-[(S)-2...)
Show SMILES CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)C(C)(CC(C)C)CC(=O)NO
Show InChI InChI=1S/C20H31N3O5/c1-13(2)11-20(3,12-17(24)23-27)19(26)22-16(18(25)21-4)10-14-6-8-15(28-5)9-7-14/h6-9,13,16,27H,10-12H2,1-5H3,(H,21,25)(H,22,26)(H,23,24)/t16-,20?/m0/s1
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n/an/a 460n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Matrix Metallo Proteinase-1(MMP-1)


Bioorg Med Chem Lett 6: 1719-1724 (1996)


Article DOI: 10.1016/0960-894X(96)00303-4
BindingDB Entry DOI: 10.7270/Q23X86K0
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))
BDBM50287494
PNG
(2-Hydroxycarbamoylmethyl-indan-2-carboxylic acid [...)
Show SMILES CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)C1(CC(=O)NO)Cc2ccccc2C1
Show InChI InChI=1S/C23H27N3O5/c1-24-21(28)19(11-15-7-9-18(31-2)10-8-15)25-22(29)23(14-20(27)26-30)12-16-5-3-4-6-17(16)13-23/h3-10,19,30H,11-14H2,1-2H3,(H,24,28)(H,25,29)(H,26,27)/t19-/m0/s1
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n/an/a 570n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Matrix Metallo Proteinase-1(MMP-1)


Bioorg Med Chem Lett 6: 1719-1724 (1996)


Article DOI: 10.1016/0960-894X(96)00303-4
BindingDB Entry DOI: 10.7270/Q23X86K0
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))
BDBM50287487
PNG
(1-Hydroxycarbamoylmethyl-1,2,3,4-tetrahydro-naphth...)
Show SMILES CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)C1(CC(=O)NO)CCCc2ccccc12
Show InChI InChI=1S/C24H29N3O5/c1-25-22(29)20(14-16-9-11-18(32-2)12-10-16)26-23(30)24(15-21(28)27-31)13-5-7-17-6-3-4-8-19(17)24/h3-4,6,8-12,20,31H,5,7,13-15H2,1-2H3,(H,25,29)(H,26,30)(H,27,28)/t20-,24?/m0/s1
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n/an/a 770n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Matrix Metallo Proteinase-1(MMP-1)


Bioorg Med Chem Lett 6: 1719-1724 (1996)


Article DOI: 10.1016/0960-894X(96)00303-4
BindingDB Entry DOI: 10.7270/Q23X86K0
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))
BDBM50287489
PNG
(7-Hydroxycarbamoylmethyl-bicyclo[4.2.0]octa-1(6),2...)
Show SMILES CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)C1(CC(=O)NO)Cc2ccccc12
Show InChI InChI=1S/C22H25N3O5/c1-23-20(27)18(11-14-7-9-16(30-2)10-8-14)24-21(28)22(13-19(26)25-29)12-15-5-3-4-6-17(15)22/h3-10,18,29H,11-13H2,1-2H3,(H,23,27)(H,24,28)(H,25,26)/t18-,22?/m0/s1
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n/an/a 800n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Matrix Metallo Proteinase-1(MMP-1)


Bioorg Med Chem Lett 6: 1719-1724 (1996)


Article DOI: 10.1016/0960-894X(96)00303-4
BindingDB Entry DOI: 10.7270/Q23X86K0
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))
BDBM50287489
PNG
(7-Hydroxycarbamoylmethyl-bicyclo[4.2.0]octa-1(6),2...)
Show SMILES CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)C1(CC(=O)NO)Cc2ccccc12
Show InChI InChI=1S/C22H25N3O5/c1-23-20(27)18(11-14-7-9-16(30-2)10-8-14)24-21(28)22(13-19(26)25-29)12-15-5-3-4-6-17(15)22/h3-10,18,29H,11-13H2,1-2H3,(H,23,27)(H,24,28)(H,25,26)/t18-,22?/m0/s1
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n/an/a 2.20E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Matrix Metallo Proteinase-1(MMP-1)


Bioorg Med Chem Lett 6: 1719-1724 (1996)


Article DOI: 10.1016/0960-894X(96)00303-4
BindingDB Entry DOI: 10.7270/Q23X86K0
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))
BDBM50287490
PNG
(1-Hydroxycarbamoylmethyl-cyclopentanecarboxylic ac...)
Show SMILES CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)C1(CC(=O)NO)CCCC1
Show InChI InChI=1S/C19H27N3O5/c1-20-17(24)15(11-13-5-7-14(27-2)8-6-13)21-18(25)19(9-3-4-10-19)12-16(23)22-26/h5-8,15,26H,3-4,9-12H2,1-2H3,(H,20,24)(H,21,25)(H,22,23)/t15-/m0/s1
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n/an/a 2.80E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Matrix Metallo Proteinase-1(MMP-1)


Bioorg Med Chem Lett 6: 1719-1724 (1996)


Article DOI: 10.1016/0960-894X(96)00303-4
BindingDB Entry DOI: 10.7270/Q23X86K0
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))
BDBM50287488
PNG
(CHEMBL46030 | N*4*-Hydroxy-N*1*-[(S)-2-(4-methoxy-...)
Show SMILES CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)C(C)(CC(=O)NO)c1ccccc1
Show InChI InChI=1S/C22H27N3O5/c1-22(14-19(26)25-29,16-7-5-4-6-8-16)21(28)24-18(20(27)23-2)13-15-9-11-17(30-3)12-10-15/h4-12,18,29H,13-14H2,1-3H3,(H,23,27)(H,24,28)(H,25,26)/t18-,22?/m0/s1
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n/an/a 3.80E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Matrix Metallo Proteinase-1(MMP-1)


Bioorg Med Chem Lett 6: 1719-1724 (1996)


Article DOI: 10.1016/0960-894X(96)00303-4
BindingDB Entry DOI: 10.7270/Q23X86K0
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))
BDBM50287492
PNG
((S)-1-Hydroxycarbamoylmethyl-indan-1-carboxylic ac...)
Show SMILES CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@]1(CC(=O)NO)CCc2ccccc12
Show InChI InChI=1S/C23H27N3O5/c1-24-21(28)19(13-15-7-9-17(31-2)10-8-15)25-22(29)23(14-20(27)26-30)12-11-16-5-3-4-6-18(16)23/h3-10,19,30H,11-14H2,1-2H3,(H,24,28)(H,25,29)(H,26,27)/t19-,23-/m0/s1
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n/an/a 1.75E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Matrix Metallo Proteinase-1(MMP-1)


Bioorg Med Chem Lett 6: 1719-1724 (1996)


Article DOI: 10.1016/0960-894X(96)00303-4
BindingDB Entry DOI: 10.7270/Q23X86K0
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))
BDBM50287495
PNG
((R)-1-Hydroxycarbamoylmethyl-indan-1-carboxylic ac...)
Show SMILES CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@@]1(CC(=O)NO)CCc2ccccc12
Show InChI InChI=1S/C23H27N3O5/c1-24-21(28)19(13-15-7-9-17(31-2)10-8-15)25-22(29)23(14-20(27)26-30)12-11-16-5-3-4-6-18(16)23/h3-10,19,30H,11-14H2,1-2H3,(H,24,28)(H,25,29)(H,26,27)/t19-,23+/m0/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Matrix Metallo Proteinase-1(MMP-1)


Bioorg Med Chem Lett 6: 1719-1724 (1996)


Article DOI: 10.1016/0960-894X(96)00303-4
BindingDB Entry DOI: 10.7270/Q23X86K0
More data for this
Ligand-Target Pair