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Compile Data Set for Download or QSAR

Found 73 hits with Last Name = 'chong' and Initial = 'dc'   
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
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50316673
PNG
(5-Fluoro-8-{4-[4-(6-methoxyquinolin-8-yl)piperazin...)
Show SMILES COc1cc(N2CCN(CC2)C2CCN(CC2)c2ccc(F)c3cccnc23)c2ncccc2c1
Show InChI InChI=1S/C28H30FN5O/c1-35-22-18-20-4-2-10-30-27(20)26(19-22)34-16-14-32(15-17-34)21-8-12-33(13-9-21)25-7-6-24(29)23-5-3-11-31-28(23)25/h2-7,10-11,18-19,21H,8-9,12-17H2,1H3
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 0.400n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells

J Med Chem 53: 4066-84 (2010)


Article DOI: 10.1021/jm1000908
BindingDB Entry DOI: 10.7270/Q28P60P7
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50316677
PNG
(6-Methoxy-8-{4-[1-(8-quinolinyl)-4-piperidinyl]-1-...)
Show SMILES COc1cc(N2CCN(CC2)C2CCN(CC2)c2cccc3cccnc23)c2ncccc2c1
Show InChI InChI=1S/C28H31N5O/c1-34-24-19-22-7-4-12-30-28(22)26(20-24)33-17-15-31(16-18-33)23-9-13-32(14-10-23)25-8-2-5-21-6-3-11-29-27(21)25/h2-8,11-12,19-20,23H,9-10,13-18H2,1H3
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 0.400n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells

J Med Chem 53: 4066-84 (2010)


Article DOI: 10.1021/jm1000908
BindingDB Entry DOI: 10.7270/Q28P60P7
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50316680
PNG
(8-{4-[4-(6-Methoxyquinolin-8-yl)piperazin-1-yl]pip...)
Show SMILES COc1cc(N2CCN(CC2)C2CCN(CC2)c2cccc3cc(C)cnc23)c2ncccc2c1
Show InChI InChI=1S/C29H33N5O/c1-21-17-22-5-3-7-26(28(22)31-20-21)33-11-8-24(9-12-33)32-13-15-34(16-14-32)27-19-25(35-2)18-23-6-4-10-30-29(23)27/h3-7,10,17-20,24H,8-9,11-16H2,1-2H3
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 0.460n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells

J Med Chem 53: 4066-84 (2010)


Article DOI: 10.1021/jm1000908
BindingDB Entry DOI: 10.7270/Q28P60P7
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50316684
PNG
(3,5-Difluoro-8-{4-[4-(6-methoxyquinolin-8-yl)piper...)
Show SMILES COc1cc(N2CCN(CC2)C2CCN(CC2)c2ccc(F)c3cc(F)cnc23)c2ncccc2c1
Show InChI InChI=1S/C28H29F2N5O/c1-36-22-15-19-3-2-8-31-27(19)26(17-22)35-13-11-33(12-14-35)21-6-9-34(10-7-21)25-5-4-24(30)23-16-20(29)18-32-28(23)25/h2-5,8,15-18,21H,6-7,9-14H2,1H3
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 0.470n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells

J Med Chem 53: 4066-84 (2010)


Article DOI: 10.1021/jm1000908
BindingDB Entry DOI: 10.7270/Q28P60P7
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50316688
PNG
(8-{4-[4-(6-Methoxyquinolin-8-yl)piperazin-1-yl]pip...)
Show SMILES COc1cc(N2CCN(CC2)C2CCN(CC2)c2cccc3ccc(C)nc23)c2ncccc2c1
Show InChI InChI=1S/C29H33N5O/c1-21-8-9-22-5-3-7-26(29(22)31-21)33-13-10-24(11-14-33)32-15-17-34(18-16-32)27-20-25(35-2)19-23-6-4-12-30-28(23)27/h3-9,12,19-20,24H,10-11,13-18H2,1-2H3
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 0.540n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells

J Med Chem 53: 4066-84 (2010)


Article DOI: 10.1021/jm1000908
BindingDB Entry DOI: 10.7270/Q28P60P7
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50316690
PNG
(8-{4-[4-(6-Methoxyquinolin-8-yl)piperazin-1-yl]pip...)
Show SMILES COc1cc(N2CCN(CC2)C2CCN(CC2)c2cccc3c(C)ccnc23)c2ncccc2c1
Show InChI InChI=1S/C29H33N5O/c1-21-8-12-31-29-25(21)6-3-7-26(29)33-13-9-23(10-14-33)32-15-17-34(18-16-32)27-20-24(35-2)19-22-5-4-11-30-28(22)27/h3-8,11-12,19-20,23H,9-10,13-18H2,1-2H3
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 0.610n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells

J Med Chem 53: 4066-84 (2010)


Article DOI: 10.1021/jm1000908
BindingDB Entry DOI: 10.7270/Q28P60P7
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50316682
PNG
(6-Bromo-8-{4-[4-(6-methoxyquinolin-8-yl)piperazin-...)
Show SMILES COc1cc(N2CCN(CC2)C2CCN(CC2)c2cc(Br)cc3cccnc23)c2ncccc2c1
Show InChI InChI=1S/C28H30BrN5O/c1-35-24-17-21-5-3-9-31-28(21)26(19-24)34-14-12-32(13-15-34)23-6-10-33(11-7-23)25-18-22(29)16-20-4-2-8-30-27(20)25/h2-5,8-9,16-19,23H,6-7,10-15H2,1H3
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 0.610n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells

J Med Chem 53: 4066-84 (2010)


Article DOI: 10.1021/jm1000908
BindingDB Entry DOI: 10.7270/Q28P60P7
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50316678
PNG
(8-{4-[4-(6-Methoxyquinolin-8-yl)piperazin-1-yl]pip...)
Show SMILES COc1cc(N2CCN(CC2)C2CCN(CC2)c2cccc3c(C)cc(C)nc23)c2ncccc2c1
Show InChI InChI=1S/C30H35N5O/c1-21-18-22(2)32-30-26(21)7-4-8-27(30)34-12-9-24(10-13-34)33-14-16-35(17-15-33)28-20-25(36-3)19-23-6-5-11-31-29(23)28/h4-8,11,18-20,24H,9-10,12-17H2,1-3H3
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 0.630n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells

J Med Chem 53: 4066-84 (2010)


Article DOI: 10.1021/jm1000908
BindingDB Entry DOI: 10.7270/Q28P60P7
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50316679
PNG
(3-Fluoro-8-{4-[4-(6-methoxyquinolin-8-yl)piperazin...)
Show SMILES COc1cc(N2CCN(CC2)C2CCN(CC2)c2cccc3cc(F)cnc23)c2ncccc2c1
Show InChI InChI=1S/C28H30FN5O/c1-35-24-17-21-5-3-9-30-28(21)26(18-24)34-14-12-32(13-15-34)23-7-10-33(11-8-23)25-6-2-4-20-16-22(29)19-31-27(20)25/h2-6,9,16-19,23H,7-8,10-15H2,1H3
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 0.790n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells

J Med Chem 53: 4066-84 (2010)


Article DOI: 10.1021/jm1000908
BindingDB Entry DOI: 10.7270/Q28P60P7
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50316683
PNG
(5-Fluoro-8-{4-[4-(6-methoxyquinolin-8-yl)piperazin...)
Show SMILES COc1cc(N2CCN(CC2)C2CCN(CC2)c2ccc(F)c3cc(cnc23)C(F)(F)F)c2ncccc2c1
Show InChI InChI=1S/C29H29F4N5O/c1-39-22-15-19-3-2-8-34-27(19)26(17-22)38-13-11-36(12-14-38)21-6-9-37(10-7-21)25-5-4-24(30)23-16-20(29(31,32)33)18-35-28(23)25/h2-5,8,15-18,21H,6-7,9-14H2,1H3
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 0.870n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells

J Med Chem 53: 4066-84 (2010)


Article DOI: 10.1021/jm1000908
BindingDB Entry DOI: 10.7270/Q28P60P7
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM86708
PNG
(CAS_146714-97-8 | CHEMBL31354 | CHEMBL514874 | CHE...)
Show SMILES COc1ccccc1N1CCN(CCN(C(=O)C2CCCCC2)c2ccccn2)CC1
Show InChI InChI=1S/C25H34N4O2/c1-31-23-12-6-5-11-22(23)28-18-15-27(16-19-28)17-20-29(24-13-7-8-14-26-24)25(30)21-9-3-2-4-10-21/h5-8,11-14,21H,2-4,9-10,15-20H2,1H3
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 0.900n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells

J Med Chem 53: 4066-84 (2010)


Article DOI: 10.1021/jm1000908
BindingDB Entry DOI: 10.7270/Q28P60P7
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50316686
PNG
(8-{4-[4-(6-Methoxyquinolin-8-yl)piperazin-1-yl]pip...)
Show SMILES COc1cc(N2CCN(CC2)C2CCN(CC2)c2cccc3cc(cnc23)C(F)(F)F)c2ncccc2c1
Show InChI InChI=1S/C29H30F3N5O/c1-38-24-17-21-5-3-9-33-28(21)26(18-24)37-14-12-35(13-15-37)23-7-10-36(11-8-23)25-6-2-4-20-16-22(29(30,31)32)19-34-27(20)25/h2-6,9,16-19,23H,7-8,10-15H2,1H3
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 1.20n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells

J Med Chem 53: 4066-84 (2010)


Article DOI: 10.1021/jm1000908
BindingDB Entry DOI: 10.7270/Q28P60P7
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50316685
PNG
(8-{4-[4-(6-Methoxyquinolin-8-yl)piperazin-1-yl]pip...)
Show SMILES COc1cc(N2CCN(CC2)C2CCN(CC2)c2cccc3ccc(nc23)C(F)(F)F)c2ncccc2c1
Show InChI InChI=1S/C29H30F3N5O/c1-38-23-18-21-5-3-11-33-27(21)25(19-23)37-16-14-35(15-17-37)22-9-12-36(13-10-22)24-6-2-4-20-7-8-26(29(30,31)32)34-28(20)24/h2-8,11,18-19,22H,9-10,12-17H2,1H3
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 1.80n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells

J Med Chem 53: 4066-84 (2010)


Article DOI: 10.1021/jm1000908
BindingDB Entry DOI: 10.7270/Q28P60P7
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50316681
PNG
(5-Fluoro-4-methoxy-8-{4-[4-(6-methoxyquinolin-8-yl...)
Show SMILES COc1cc(N2CCN(CC2)C2CCN(CC2)c2ccc(F)c3c(OC)cc(nc23)C(F)(F)F)c2ncccc2c1
Show InChI InChI=1S/C30H31F4N5O2/c1-40-21-16-19-4-3-9-35-28(19)24(17-21)39-14-12-37(13-15-39)20-7-10-38(11-8-20)23-6-5-22(31)27-25(41-2)18-26(30(32,33)34)36-29(23)27/h3-6,9,16-18,20H,7-8,10-15H2,1-2H3
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 2n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells

J Med Chem 53: 4066-84 (2010)


Article DOI: 10.1021/jm1000908
BindingDB Entry DOI: 10.7270/Q28P60P7
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50316687
PNG
(4-Methoxy-8-{4-[4-(6-methoxyquinolin-8-yl)piperazi...)
Show SMILES COc1cc(N2CCN(CC2)C2CCN(CC2)c2cccc3c(OC)cc(nc23)C(F)(F)F)c2ncccc2c1
Show InChI InChI=1S/C30H32F3N5O2/c1-39-22-17-20-5-4-10-34-28(20)25(18-22)38-15-13-36(14-16-38)21-8-11-37(12-9-21)24-7-3-6-23-26(40-2)19-27(30(31,32)33)35-29(23)24/h3-7,10,17-19,21H,8-9,11-16H2,1-2H3
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 2.10n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells

J Med Chem 53: 4066-84 (2010)


Article DOI: 10.1021/jm1000908
BindingDB Entry DOI: 10.7270/Q28P60P7
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50316675
PNG
(6-Fluoro-8-{4-[4-(6-methoxyquinolin-8-yl)piperazin...)
Show SMILES COc1cc(N2CCN(CC2)C2CCN(CC2)c2cc(F)cc3cccnc23)c2ncccc2c1
Show InChI InChI=1S/C28H30FN5O/c1-35-24-17-21-5-3-9-31-28(21)26(19-24)34-14-12-32(13-15-34)23-6-10-33(11-7-23)25-18-22(29)16-20-4-2-8-30-27(20)25/h2-5,8-9,16-19,23H,6-7,10-15H2,1H3
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 3.40n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells

J Med Chem 53: 4066-84 (2010)


Article DOI: 10.1021/jm1000908
BindingDB Entry DOI: 10.7270/Q28P60P7
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50316676
PNG
(5-Fluoro-8-{4-[4-(6-methoxyquinolin-8-yl)piperazin...)
Show SMILES COc1cc(N2CCN(CC2)C2CCN(CC2)c2ccc(F)c3ccc(nc23)C(F)(F)F)c2ncccc2c1
Show InChI InChI=1S/C29H29F4N5O/c1-39-21-17-19-3-2-10-34-27(19)25(18-21)38-15-13-36(14-16-38)20-8-11-37(12-9-20)24-6-5-23(30)22-4-7-26(29(31,32)33)35-28(22)24/h2-7,10,17-18,20H,8-9,11-16H2,1H3
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 3.60n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells

J Med Chem 53: 4066-84 (2010)


Article DOI: 10.1021/jm1000908
BindingDB Entry DOI: 10.7270/Q28P60P7
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50316674
PNG
(5-Fluoro-8-{4-[4-(6-methoxyquinolin-8-yl)piperazin...)
Show SMILES COc1cc(N2CCN(CC2)C2CCN(CC2)c2ccc(F)c3c(C)cc(C)nc23)c2ncccc2c1
Show InChI InChI=1S/C30H34FN5O/c1-20-17-21(2)33-30-26(7-6-25(31)28(20)30)35-11-8-23(9-12-35)34-13-15-36(16-14-34)27-19-24(37-3)18-22-5-4-10-32-29(22)27/h4-7,10,17-19,23H,8-9,11-16H2,1-3H3
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 177n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells

J Med Chem 53: 4066-84 (2010)


Article DOI: 10.1021/jm1000908
BindingDB Entry DOI: 10.7270/Q28P60P7
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50316689
PNG
(7-Fluoro-8-{4-[4-(6-methoxyquinolin-8-yl)piperazin...)
Show SMILES COc1cc(N2CCN(CC2)C2CCN(CC2)c2c(F)ccc3cccnc23)c2ncccc2c1
Show InChI InChI=1S/C28H30FN5O/c1-35-23-18-21-5-3-10-30-26(21)25(19-23)33-16-14-32(15-17-33)22-8-12-34(13-9-22)28-24(29)7-6-20-4-2-11-31-27(20)28/h2-7,10-11,18-19,22H,8-9,12-17H2,1H3
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 276n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells

J Med Chem 53: 4066-84 (2010)


Article DOI: 10.1021/jm1000908
BindingDB Entry DOI: 10.7270/Q28P60P7
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM35221
PNG
(pyrimidoindolone, 25b)
Show SMILES O=C1C2=NCC3(CCC3)CN2c2ccc(cc12)S(=O)(=O)N1CCC[C@H]1COc1ccccc1 |r,t:2|
Show InChI InChI=1S/C25H27N3O4S/c29-23-21-14-20(9-10-22(21)27-17-25(11-5-12-25)16-26-24(23)27)33(30,31)28-13-4-6-18(28)15-32-19-7-2-1-3-8-19/h1-3,7-10,14,18H,4-6,11-13,15-17H2/t18-/m0/s1
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n/an/a 1.29n/an/an/an/an/a25



Wyeth Research



Assay Description
Caspase-3 was assayed at 23 deg C (room temp) in 96-well plates using the internally quenched tetrapeptide substrate. Enzymatic cleavage between the ...

Bioorg Med Chem 17: 7755-68 (2009)


Article DOI: 10.1016/j.bmc.2009.09.036
BindingDB Entry DOI: 10.7270/Q2BG2M9S
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50316690
PNG
(8-{4-[4-(6-Methoxyquinolin-8-yl)piperazin-1-yl]pip...)
Show SMILES COc1cc(N2CCN(CC2)C2CCN(CC2)c2cccc3c(C)ccnc23)c2ncccc2c1
Show InChI InChI=1S/C29H33N5O/c1-21-8-12-31-29-25(21)6-3-7-26(29)33-13-9-23(10-14-33)32-15-17-34(18-16-32)27-20-24(35-2)19-22-5-4-11-30-28(22)27/h3-8,11-12,19-20,23H,9-10,13-18H2,1-2H3
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n/an/a 1.40n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human 5HT1A receptor expressed in CHO cells assessed as blockade of 8-OH-DPAT-induced inhibition of forskolin-stimulated incre...

J Med Chem 53: 4066-84 (2010)


Article DOI: 10.1021/jm1000908
BindingDB Entry DOI: 10.7270/Q28P60P7
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM35223
PNG
(pyrimidoindolone, 25d)
Show SMILES O=C1C2=NCC3(CCCC3)CN2c2ccc(cc12)S(=O)(=O)N1CCC[C@H]1COc1ccccc1 |r,t:2|
Show InChI InChI=1S/C26H29N3O4S/c30-24-22-15-21(10-11-23(22)28-18-26(12-4-5-13-26)17-27-25(24)28)34(31,32)29-14-6-7-19(29)16-33-20-8-2-1-3-9-20/h1-3,8-11,15,19H,4-7,12-14,16-18H2/t19-/m0/s1
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n/an/a 2.32n/an/an/an/an/a25



Wyeth Research



Assay Description
Caspase-3 was assayed at 23 deg C (room temp) in 96-well plates using the internally quenched tetrapeptide substrate. Enzymatic cleavage between the ...

Bioorg Med Chem 17: 7755-68 (2009)


Article DOI: 10.1016/j.bmc.2009.09.036
BindingDB Entry DOI: 10.7270/Q2BG2M9S
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM35202
PNG
(pyrimidoindolone, 11k)
Show SMILES CC1(C)CN=C2N(C1)c1ccc(cc1C2=O)S(=O)(=O)N1CCC[C@H]1COc1cccnc1 |r,c:4|
Show InChI InChI=1S/C23H26N4O4S/c1-23(2)14-25-22-21(28)19-11-18(7-8-20(19)26(22)15-23)32(29,30)27-10-4-5-16(27)13-31-17-6-3-9-24-12-17/h3,6-9,11-12,16H,4-5,10,13-15H2,1-2H3/t16-/m0/s1
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n/an/a 2.40n/an/an/an/a7.223



Wyeth Research



Assay Description
Caspase-3 was assayed at 23 deg C (room temp) in 96-well plates using the internally quenched tetrapeptide substrate. Enzymatic cleavage between the ...

Bioorg Med Chem 17: 7755-68 (2009)


Article DOI: 10.1016/j.bmc.2009.09.036
BindingDB Entry DOI: 10.7270/Q2BG2M9S
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50316673
PNG
(5-Fluoro-8-{4-[4-(6-methoxyquinolin-8-yl)piperazin...)
Show SMILES COc1cc(N2CCN(CC2)C2CCN(CC2)c2ccc(F)c3cccnc23)c2ncccc2c1
Show InChI InChI=1S/C28H30FN5O/c1-35-22-18-20-4-2-10-30-27(20)26(19-22)34-16-14-32(15-17-34)21-8-12-33(13-9-21)25-7-6-24(29)23-5-3-11-31-28(23)25/h2-7,10-11,18-19,21H,8-9,12-17H2,1H3
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n/an/a 2.70n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human 5HT1A receptor expressed in CHO cells assessed as blockade of 8-OH-DPAT-induced inhibition of forskolin-stimulated incre...

J Med Chem 53: 4066-84 (2010)


Article DOI: 10.1021/jm1000908
BindingDB Entry DOI: 10.7270/Q28P60P7
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50316674
PNG
(5-Fluoro-8-{4-[4-(6-methoxyquinolin-8-yl)piperazin...)
Show SMILES COc1cc(N2CCN(CC2)C2CCN(CC2)c2ccc(F)c3c(C)cc(C)nc23)c2ncccc2c1
Show InChI InChI=1S/C30H34FN5O/c1-20-17-21(2)33-30-26(7-6-25(31)28(20)30)35-11-8-23(9-12-35)34-13-15-36(16-14-34)27-19-24(37-3)18-22-5-4-10-32-29(22)27/h4-7,10,17-19,23H,8-9,11-16H2,1-3H3
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n/an/a 2.80n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human 5HT1A receptor expressed in CHO cells assessed as blockade of 8-OH-DPAT-induced inhibition of forskolin-stimulated incre...

J Med Chem 53: 4066-84 (2010)


Article DOI: 10.1021/jm1000908
BindingDB Entry DOI: 10.7270/Q28P60P7
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM35220
PNG
(pyrimidoindolone, 25a)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N3CC4(CCC4)CN=C3C(=O)c2c1 |r,c:24|
Show InChI InChI=1S/C20H25N3O4S/c1-27-11-14-4-2-9-23(14)28(25,26)15-5-6-17-16(10-15)18(24)19-21-12-20(7-3-8-20)13-22(17)19/h5-6,10,14H,2-4,7-9,11-13H2,1H3/t14-/m0/s1
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n/an/a 3.30n/an/an/an/an/a25



Wyeth Research



Assay Description
Caspase-3 was assayed at 23 deg C (room temp) in 96-well plates using the internally quenched tetrapeptide substrate. Enzymatic cleavage between the ...

Bioorg Med Chem 17: 7755-68 (2009)


Article DOI: 10.1016/j.bmc.2009.09.036
BindingDB Entry DOI: 10.7270/Q2BG2M9S
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50316677
PNG
(6-Methoxy-8-{4-[1-(8-quinolinyl)-4-piperidinyl]-1-...)
Show SMILES COc1cc(N2CCN(CC2)C2CCN(CC2)c2cccc3cccnc23)c2ncccc2c1
Show InChI InChI=1S/C28H31N5O/c1-34-24-19-22-7-4-12-30-28(22)26(20-24)33-17-15-31(16-18-33)23-9-13-32(14-10-23)25-8-2-5-21-6-3-11-29-27(21)25/h2-8,11-12,19-20,23H,9-10,13-18H2,1H3
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n/an/a 3.90n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human 5HT1A receptor expressed in CHO cells assessed as blockade of 8-OH-DPAT-induced inhibition of forskolin-stimulated incre...

J Med Chem 53: 4066-84 (2010)


Article DOI: 10.1021/jm1000908
BindingDB Entry DOI: 10.7270/Q28P60P7
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM35203
PNG
(pyrimidoindolone, 11l)
Show SMILES CC1(C)CN=C2N(C1)c1ccc(cc1C2=O)S(=O)(=O)N1CCC[C@H]1COc1cncc(Cl)c1 |r,c:4|
Show InChI InChI=1S/C23H25ClN4O4S/c1-23(2)13-26-22-21(29)19-9-18(5-6-20(19)27(22)14-23)33(30,31)28-7-3-4-16(28)12-32-17-8-15(24)10-25-11-17/h5-6,8-11,16H,3-4,7,12-14H2,1-2H3/t16-/m0/s1
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n/an/a 4.43n/an/an/an/a7.223



Wyeth Research



Assay Description
Caspase-3 was assayed at 23 deg C (room temp) in 96-well plates using the internally quenched tetrapeptide substrate. Enzymatic cleavage between the ...

Bioorg Med Chem 17: 7755-68 (2009)


Article DOI: 10.1016/j.bmc.2009.09.036
BindingDB Entry DOI: 10.7270/Q2BG2M9S
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50316678
PNG
(8-{4-[4-(6-Methoxyquinolin-8-yl)piperazin-1-yl]pip...)
Show SMILES COc1cc(N2CCN(CC2)C2CCN(CC2)c2cccc3c(C)cc(C)nc23)c2ncccc2c1
Show InChI InChI=1S/C30H35N5O/c1-21-18-22(2)32-30-26(21)7-4-8-27(30)34-12-9-24(10-13-34)33-14-16-35(17-15-33)28-20-25(36-3)19-23-6-5-11-31-29(23)28/h4-8,11,18-20,24H,9-10,12-17H2,1-3H3
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n/an/a 4.80n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human 5HT1A receptor expressed in CHO cells assessed as blockade of 8-OH-DPAT-induced inhibition of forskolin-stimulated incre...

J Med Chem 53: 4066-84 (2010)


Article DOI: 10.1021/jm1000908
BindingDB Entry DOI: 10.7270/Q28P60P7
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM35206
PNG
(pyrimidoindolone, 14a)
Show SMILES CC1(C)CN=C2N(C1)c1ccc(cc1C2=O)S(=O)(=O)N1CCC[C@H]1CN1CCOCC1 |r,c:4|
Show InChI InChI=1S/C22H30N4O4S/c1-22(2)14-23-21-20(27)18-12-17(5-6-19(18)25(21)15-22)31(28,29)26-7-3-4-16(26)13-24-8-10-30-11-9-24/h5-6,12,16H,3-4,7-11,13-15H2,1-2H3/t16-/m0/s1
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n/an/a 4.99n/an/an/an/a7.223



Wyeth Research



Assay Description
Caspase-3 was assayed at 23 deg C (room temp) in 96-well plates using the internally quenched tetrapeptide substrate. Enzymatic cleavage between the ...

Bioorg Med Chem 17: 7755-68 (2009)


Article DOI: 10.1016/j.bmc.2009.09.036
BindingDB Entry DOI: 10.7270/Q2BG2M9S
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50316679
PNG
(3-Fluoro-8-{4-[4-(6-methoxyquinolin-8-yl)piperazin...)
Show SMILES COc1cc(N2CCN(CC2)C2CCN(CC2)c2cccc3cc(F)cnc23)c2ncccc2c1
Show InChI InChI=1S/C28H30FN5O/c1-35-24-17-21-5-3-9-30-28(21)26(18-24)34-14-12-32(13-15-34)23-7-10-33(11-8-23)25-6-2-4-20-16-22(29)19-31-27(20)25/h2-6,9,16-19,23H,7-8,10-15H2,1H3
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n/an/a 5.60n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human 5HT1A receptor expressed in CHO cells assessed as blockade of 8-OH-DPAT-induced inhibition of forskolin-stimulated incre...

J Med Chem 53: 4066-84 (2010)


Article DOI: 10.1021/jm1000908
BindingDB Entry DOI: 10.7270/Q28P60P7
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50316680
PNG
(8-{4-[4-(6-Methoxyquinolin-8-yl)piperazin-1-yl]pip...)
Show SMILES COc1cc(N2CCN(CC2)C2CCN(CC2)c2cccc3cc(C)cnc23)c2ncccc2c1
Show InChI InChI=1S/C29H33N5O/c1-21-17-22-5-3-7-26(28(22)31-20-21)33-11-8-24(9-12-33)32-13-15-34(16-14-32)27-19-25(35-2)18-23-6-4-10-30-29(23)27/h3-7,10,17-20,24H,8-9,11-16H2,1-2H3
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n/an/a 5.90n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human 5HT1A receptor expressed in CHO cells assessed as blockade of 8-OH-DPAT-induced inhibition of forskolin-stimulated incre...

J Med Chem 53: 4066-84 (2010)


Article DOI: 10.1021/jm1000908
BindingDB Entry DOI: 10.7270/Q28P60P7
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM19730
PNG
(3,3-dimethyl-8-{[(2S)-2-(phenoxymethyl)pyrrolidine...)
Show SMILES CC1(C)CN=C2N(C1)c1ccc(cc1C2=O)S(=O)(=O)N1CCC[C@H]1COc1ccccc1 |r,c:4|
Show InChI InChI=1S/C24H27N3O4S/c1-24(2)15-25-23-22(28)20-13-19(10-11-21(20)26(23)16-24)32(29,30)27-12-6-7-17(27)14-31-18-8-4-3-5-9-18/h3-5,8-11,13,17H,6-7,12,14-16H2,1-2H3/t17-/m0/s1
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n/an/a 7n/an/an/an/a7.223



Wyeth Research



Assay Description
Caspase-3 was assayed at 23 deg C (room temp) in 96-well plates using the internally quenched tetrapeptide substrate. Enzymatic cleavage between the ...

Bioorg Med Chem 17: 7755-68 (2009)


Article DOI: 10.1016/j.bmc.2009.09.036
BindingDB Entry DOI: 10.7270/Q2BG2M9S
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50316676
PNG
(5-Fluoro-8-{4-[4-(6-methoxyquinolin-8-yl)piperazin...)
Show SMILES COc1cc(N2CCN(CC2)C2CCN(CC2)c2ccc(F)c3ccc(nc23)C(F)(F)F)c2ncccc2c1
Show InChI InChI=1S/C29H29F4N5O/c1-39-21-17-19-3-2-10-34-27(19)25(18-21)38-15-13-36(14-16-38)20-8-11-37(12-9-20)24-6-5-23(30)22-4-7-26(29(31,32)33)35-28(22)24/h2-7,10,17-18,20H,8-9,11-16H2,1H3
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n/an/a 7n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human 5HT1A receptor expressed in CHO cells assessed as blockade of 8-OH-DPAT-induced inhibition of forskolin-stimulated incre...

J Med Chem 53: 4066-84 (2010)


Article DOI: 10.1021/jm1000908
BindingDB Entry DOI: 10.7270/Q28P60P7
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM86708
PNG
(CAS_146714-97-8 | CHEMBL31354 | CHEMBL514874 | CHE...)
Show SMILES COc1ccccc1N1CCN(CCN(C(=O)C2CCCCC2)c2ccccn2)CC1
Show InChI InChI=1S/C25H34N4O2/c1-31-23-12-6-5-11-22(23)28-18-15-27(16-19-28)17-20-29(24-13-7-8-14-26-24)25(30)21-9-3-2-4-10-21/h5-8,11-14,21H,2-4,9-10,15-20H2,1H3
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n/an/a 7.10n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human 5HT1A receptor expressed in CHO cells assessed as blockade of 8-OH-DPAT-induced inhibition of forskolin-stimulated incre...

J Med Chem 53: 4066-84 (2010)


Article DOI: 10.1021/jm1000908
BindingDB Entry DOI: 10.7270/Q28P60P7
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM35204
PNG
(pyrimidoindolone, 11m)
Show SMILES Cc1ncccc1OC[C@@H]1CCCN1S(=O)(=O)c1ccc2N3CC(C)(C)CN=C3C(=O)c2c1 |r,c:29|
Show InChI InChI=1S/C24H28N4O4S/c1-16-21(7-4-10-25-16)32-13-17-6-5-11-28(17)33(30,31)18-8-9-20-19(12-18)22(29)23-26-14-24(2,3)15-27(20)23/h4,7-10,12,17H,5-6,11,13-15H2,1-3H3/t17-/m0/s1
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n/an/a 7.18n/an/an/an/a7.223



Wyeth Research



Assay Description
Caspase-3 was assayed at 23 deg C (room temp) in 96-well plates using the internally quenched tetrapeptide substrate. Enzymatic cleavage between the ...

Bioorg Med Chem 17: 7755-68 (2009)


Article DOI: 10.1016/j.bmc.2009.09.036
BindingDB Entry DOI: 10.7270/Q2BG2M9S
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM35199
PNG
(pyrimidoindolone, 11h)
Show SMILES CC1(C)CN=C2N(C1)c1ccc(cc1C2=O)S(=O)(=O)N1CCC[C@H]1COc1ccccn1 |r,c:4|
Show InChI InChI=1S/C23H26N4O4S/c1-23(2)14-25-22-21(28)18-12-17(8-9-19(18)26(22)15-23)32(29,30)27-11-5-6-16(27)13-31-20-7-3-4-10-24-20/h3-4,7-10,12,16H,5-6,11,13-15H2,1-2H3/t16-/m0/s1
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n/an/a 7.81n/an/an/an/a7.223



Wyeth Research



Assay Description
Caspase-3 was assayed at 23 deg C (room temp) in 96-well plates using the internally quenched tetrapeptide substrate. Enzymatic cleavage between the ...

Bioorg Med Chem 17: 7755-68 (2009)


Article DOI: 10.1016/j.bmc.2009.09.036
BindingDB Entry DOI: 10.7270/Q2BG2M9S
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50316681
PNG
(5-Fluoro-4-methoxy-8-{4-[4-(6-methoxyquinolin-8-yl...)
Show SMILES COc1cc(N2CCN(CC2)C2CCN(CC2)c2ccc(F)c3c(OC)cc(nc23)C(F)(F)F)c2ncccc2c1
Show InChI InChI=1S/C30H31F4N5O2/c1-40-21-16-19-4-3-9-35-28(19)24(17-21)39-14-12-37(13-15-39)20-7-10-38(11-8-20)23-6-5-22(31)27-25(41-2)18-26(30(32,33)34)36-29(23)27/h3-6,9,16-18,20H,7-8,10-15H2,1-2H3
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n/an/a 9.10n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human 5HT1A receptor expressed in CHO cells assessed as blockade of 8-OH-DPAT-induced inhibition of forskolin-stimulated incre...

J Med Chem 53: 4066-84 (2010)


Article DOI: 10.1021/jm1000908
BindingDB Entry DOI: 10.7270/Q28P60P7
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50316682
PNG
(6-Bromo-8-{4-[4-(6-methoxyquinolin-8-yl)piperazin-...)
Show SMILES COc1cc(N2CCN(CC2)C2CCN(CC2)c2cc(Br)cc3cccnc23)c2ncccc2c1
Show InChI InChI=1S/C28H30BrN5O/c1-35-24-17-21-5-3-9-31-28(21)26(19-24)34-14-12-32(13-15-34)23-6-10-33(11-7-23)25-18-22(29)16-20-4-2-8-30-27(20)25/h2-5,8-9,16-19,23H,6-7,10-15H2,1H3
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n/an/a 10n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human 5HT1A receptor expressed in CHO cells assessed as blockade of 8-OH-DPAT-induced inhibition of forskolin-stimulated incre...

J Med Chem 53: 4066-84 (2010)


Article DOI: 10.1021/jm1000908
BindingDB Entry DOI: 10.7270/Q28P60P7
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM35205
PNG
(pyrimidoindolone, 11n)
Show SMILES COC(=O)c1cncc(OC[C@@H]2CCCN2S(=O)(=O)c2ccc3N4CC(C)(C)CN=C4C(=O)c3c2)c1 |r,c:30|
Show InChI InChI=1S/C25H28N4O6S/c1-25(2)14-27-23-22(30)20-10-19(6-7-21(20)28(23)15-25)36(32,33)29-8-4-5-17(29)13-35-18-9-16(11-26-12-18)24(31)34-3/h6-7,9-12,17H,4-5,8,13-15H2,1-3H3/t17-/m0/s1
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n/an/a 10.1n/an/an/an/a7.223



Wyeth Research



Assay Description
Caspase-3 was assayed at 23 deg C (room temp) in 96-well plates using the internally quenched tetrapeptide substrate. Enzymatic cleavage between the ...

Bioorg Med Chem 17: 7755-68 (2009)


Article DOI: 10.1016/j.bmc.2009.09.036
BindingDB Entry DOI: 10.7270/Q2BG2M9S
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM35200
PNG
(pyrimidoindolone, 11i)
Show SMILES CC1(C)CN=C2N(C1)c1ccc(cc1C2=O)S(=O)(=O)N1CCC[C@H]1COc1ccc(Cl)cn1 |r,c:4|
Show InChI InChI=1S/C23H25ClN4O4S/c1-23(2)13-26-22-21(29)18-10-17(6-7-19(18)27(22)14-23)33(30,31)28-9-3-4-16(28)12-32-20-8-5-15(24)11-25-20/h5-8,10-11,16H,3-4,9,12-14H2,1-2H3/t16-/m0/s1
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n/an/a 10.2n/an/an/an/a7.223



Wyeth Research



Assay Description
Caspase-3 was assayed at 23 deg C (room temp) in 96-well plates using the internally quenched tetrapeptide substrate. Enzymatic cleavage between the ...

Bioorg Med Chem 17: 7755-68 (2009)


Article DOI: 10.1016/j.bmc.2009.09.036
BindingDB Entry DOI: 10.7270/Q2BG2M9S
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM35192
PNG
(pyrimidoindolone, 11a)
Show SMILES CC1(C)CN=C2N(C1)c1ccc(cc1C2=O)S(=O)(=O)N1CCC[C@H]1COc1ccc(F)cc1 |r,c:4|
Show InChI InChI=1S/C24H26FN3O4S/c1-24(2)14-26-23-22(29)20-12-19(9-10-21(20)27(23)15-24)33(30,31)28-11-3-4-17(28)13-32-18-7-5-16(25)6-8-18/h5-10,12,17H,3-4,11,13-15H2,1-2H3/t17-/m0/s1
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n/an/a 10.8n/an/an/an/a7.223



Wyeth Research



Assay Description
Caspase-3 was assayed at 23 deg C (room temp) in 96-well plates using the internally quenched tetrapeptide substrate. Enzymatic cleavage between the ...

Bioorg Med Chem 17: 7755-68 (2009)


Article DOI: 10.1016/j.bmc.2009.09.036
BindingDB Entry DOI: 10.7270/Q2BG2M9S
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM35201
PNG
(pyrimidoindolone, 11j)
Show SMILES Cc1cccc(OC[C@@H]2CCCN2S(=O)(=O)c2ccc3N4CC(C)(C)CN=C4C(=O)c3c2)n1 |r,c:27|
Show InChI InChI=1S/C24H28N4O4S/c1-16-6-4-8-21(26-16)32-13-17-7-5-11-28(17)33(30,31)18-9-10-20-19(12-18)22(29)23-25-14-24(2,3)15-27(20)23/h4,6,8-10,12,17H,5,7,11,13-15H2,1-3H3/t17-/m0/s1
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n/an/a 12.6n/an/an/an/a7.223



Wyeth Research



Assay Description
Caspase-3 was assayed at 23 deg C (room temp) in 96-well plates using the internally quenched tetrapeptide substrate. Enzymatic cleavage between the ...

Bioorg Med Chem 17: 7755-68 (2009)


Article DOI: 10.1016/j.bmc.2009.09.036
BindingDB Entry DOI: 10.7270/Q2BG2M9S
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM35224
PNG
(pyrimidoindolone, 25e)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N3CC4(CCCCC4)CN=C3C(=O)c2c1 |r,c:26|
Show InChI InChI=1S/C22H29N3O4S/c1-29-13-16-6-5-11-25(16)30(27,28)17-7-8-19-18(12-17)20(26)21-23-14-22(15-24(19)21)9-3-2-4-10-22/h7-8,12,16H,2-6,9-11,13-15H2,1H3/t16-/m0/s1
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n/an/a 13.6n/an/an/an/an/a25



Wyeth Research



Assay Description
Caspase-3 was assayed at 23 deg C (room temp) in 96-well plates using the internally quenched tetrapeptide substrate. Enzymatic cleavage between the ...

Bioorg Med Chem 17: 7755-68 (2009)


Article DOI: 10.1016/j.bmc.2009.09.036
BindingDB Entry DOI: 10.7270/Q2BG2M9S
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM35193
PNG
(pyrimidoindolone, 11b)
Show SMILES COc1ccc(OC[C@@H]2CCCN2S(=O)(=O)c2ccc3N4CC(C)(C)CN=C4C(=O)c3c2)cc1 |r,c:27|
Show InChI InChI=1S/C25H29N3O5S/c1-25(2)15-26-24-23(29)21-13-20(10-11-22(21)27(24)16-25)34(30,31)28-12-4-5-17(28)14-33-19-8-6-18(32-3)7-9-19/h6-11,13,17H,4-5,12,14-16H2,1-3H3/t17-/m0/s1
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n/an/a 13.8n/an/an/an/a7.223



Wyeth Research



Assay Description
Caspase-3 was assayed at 23 deg C (room temp) in 96-well plates using the internally quenched tetrapeptide substrate. Enzymatic cleavage between the ...

Bioorg Med Chem 17: 7755-68 (2009)


Article DOI: 10.1016/j.bmc.2009.09.036
BindingDB Entry DOI: 10.7270/Q2BG2M9S
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM35207
PNG
(pyrimidoindolone, 14b)
Show SMILES CCOC(=O)N1CCN(C[C@@H]2CCCN2S(=O)(=O)c2ccc3N4CC(C)(C)CN=C4C(=O)c3c2)CC1 |r,c:29|
Show InChI InChI=1S/C25H35N5O5S/c1-4-35-24(32)28-12-10-27(11-13-28)15-18-6-5-9-30(18)36(33,34)19-7-8-21-20(14-19)22(31)23-26-16-25(2,3)17-29(21)23/h7-8,14,18H,4-6,9-13,15-17H2,1-3H3/t18-/m0/s1
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n/an/a 14.3n/an/an/an/a7.223



Wyeth Research



Assay Description
Caspase-3 was assayed at 23 deg C (room temp) in 96-well plates using the internally quenched tetrapeptide substrate. Enzymatic cleavage between the ...

Bioorg Med Chem 17: 7755-68 (2009)


Article DOI: 10.1016/j.bmc.2009.09.036
BindingDB Entry DOI: 10.7270/Q2BG2M9S
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM35222
PNG
(pyrimidoindolone, 25c)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N3CC4(CCCC4)CN=C3C(=O)c2c1 |r,c:25|
Show InChI InChI=1S/C21H27N3O4S/c1-28-12-15-5-4-10-24(15)29(26,27)16-6-7-18-17(11-16)19(25)20-22-13-21(14-23(18)20)8-2-3-9-21/h6-7,11,15H,2-5,8-10,12-14H2,1H3/t15-/m0/s1
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n/an/a 14.8n/an/an/an/an/a25



Wyeth Research



Assay Description
Caspase-3 was assayed at 23 deg C (room temp) in 96-well plates using the internally quenched tetrapeptide substrate. Enzymatic cleavage between the ...

Bioorg Med Chem 17: 7755-68 (2009)


Article DOI: 10.1016/j.bmc.2009.09.036
BindingDB Entry DOI: 10.7270/Q2BG2M9S
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50316683
PNG
(5-Fluoro-8-{4-[4-(6-methoxyquinolin-8-yl)piperazin...)
Show SMILES COc1cc(N2CCN(CC2)C2CCN(CC2)c2ccc(F)c3cc(cnc23)C(F)(F)F)c2ncccc2c1
Show InChI InChI=1S/C29H29F4N5O/c1-39-22-15-19-3-2-8-34-27(19)26(17-22)38-13-11-36(12-14-38)21-6-9-37(10-7-21)25-5-4-24(30)23-16-20(29(31,32)33)18-35-28(23)25/h2-5,8,15-18,21H,6-7,9-14H2,1H3
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n/an/a 15n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human 5HT1A receptor expressed in CHO cells assessed as blockade of 8-OH-DPAT-induced inhibition of forskolin-stimulated incre...

J Med Chem 53: 4066-84 (2010)


Article DOI: 10.1021/jm1000908
BindingDB Entry DOI: 10.7270/Q28P60P7
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50316684
PNG
(3,5-Difluoro-8-{4-[4-(6-methoxyquinolin-8-yl)piper...)
Show SMILES COc1cc(N2CCN(CC2)C2CCN(CC2)c2ccc(F)c3cc(F)cnc23)c2ncccc2c1
Show InChI InChI=1S/C28H29F2N5O/c1-36-22-15-19-3-2-8-31-27(19)26(17-22)35-13-11-33(12-14-35)21-6-9-34(10-7-21)25-5-4-24(30)23-16-20(29)18-32-28(23)25/h2-5,8,15-18,21H,6-7,9-14H2,1H3
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n/an/a 20n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human 5HT1A receptor expressed in CHO cells assessed as blockade of 8-OH-DPAT-induced inhibition of forskolin-stimulated incre...

J Med Chem 53: 4066-84 (2010)


Article DOI: 10.1021/jm1000908
BindingDB Entry DOI: 10.7270/Q28P60P7
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50316685
PNG
(8-{4-[4-(6-Methoxyquinolin-8-yl)piperazin-1-yl]pip...)
Show SMILES COc1cc(N2CCN(CC2)C2CCN(CC2)c2cccc3ccc(nc23)C(F)(F)F)c2ncccc2c1
Show InChI InChI=1S/C29H30F3N5O/c1-38-23-18-21-5-3-11-33-27(21)25(19-23)37-16-14-35(15-17-37)22-9-12-36(13-10-22)24-6-2-4-20-7-8-26(29(30,31)32)34-28(20)24/h2-8,11,18-19,22H,9-10,12-17H2,1H3
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n/an/a 23n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human 5HT1A receptor expressed in CHO cells assessed as blockade of 8-OH-DPAT-induced inhibition of forskolin-stimulated incre...

J Med Chem 53: 4066-84 (2010)


Article DOI: 10.1021/jm1000908
BindingDB Entry DOI: 10.7270/Q28P60P7
More data for this
Ligand-Target Pair
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