Found 573 hits with Last Name = 'ohlmeyer' and Initial = 'm' Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM77970
(3-(2-chloranyl-5,6-dihydrobenzo[b][1]benzazepin-11...)Show InChI InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3 | PDB
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| DrugBank
Article
PubMed
| 0.280 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Icahn School of Medicine at Mt. Sinai
Curated by ChEMBL
| Assay Description
Displacement of [3H]-imipramine from human serotonin transporter expressed in HEK293 cells after 30 mins by liquid scintillation counting analysis |
Bioorg Med Chem 23: 6528-34 (2015)
Article DOI: 10.1016/j.bmc.2015.07.007
BindingDB Entry DOI: 10.7270/Q22J6DNH |
More data for this
Ligand-Target Pair | |
Vasopressin V1b receptor
(Homo sapiens (Human)) | BDBM50299343
((2S,4R)-1-((R)-5-chloro-1-(2,4-dimethoxyphenylsulf...)Show SMILES COc1ccc(c(OC)c1)S(=O)(=O)N1C(=O)[C@@](N2C[C@H](O)C[C@H]2C(=O)N(C)C)(c2cc(Cl)ccc12)c1ccccc1OC |r| Show InChI InChI=1S/C30H32ClN3O8S/c1-32(2)28(36)24-15-19(35)17-33(24)30(21-8-6-7-9-25(21)41-4)22-14-18(31)10-12-23(22)34(29(30)37)43(38,39)27-13-11-20(40-3)16-26(27)42-5/h6-14,16,19,24,35H,15,17H2,1-5H3/t19-,24+,30+/m1/s1 | UniProtKB/SwissProt
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| 0.600 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
MSD
Curated by ChEMBL
| Assay Description
Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cells by whole cell binding assay |
Bioorg Med Chem Lett 21: 1871-5 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.081
BindingDB Entry DOI: 10.7270/Q2BR8SG4 |
More data for this
Ligand-Target Pair | |
Vasopressin V1b receptor
(RAT) | BDBM50299343
((2S,4R)-1-((R)-5-chloro-1-(2,4-dimethoxyphenylsulf...)Show SMILES COc1ccc(c(OC)c1)S(=O)(=O)N1C(=O)[C@@](N2C[C@H](O)C[C@H]2C(=O)N(C)C)(c2cc(Cl)ccc12)c1ccccc1OC |r| Show InChI InChI=1S/C30H32ClN3O8S/c1-32(2)28(36)24-15-19(35)17-33(24)30(21-8-6-7-9-25(21)41-4)22-14-18(31)10-12-23(22)34(29(30)37)43(38,39)27-13-11-20(40-3)16-26(27)42-5/h6-14,16,19,24,35H,15,17H2,1-5H3/t19-,24+,30+/m1/s1 | UniProtKB/SwissProt
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| 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
MSD
Curated by ChEMBL
| Assay Description
Displacement of [3H]AVP from rat vasopressin V1b receptor expressed in CHO cells by whole cell binding assay |
Bioorg Med Chem Lett 21: 1871-5 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.081
BindingDB Entry DOI: 10.7270/Q2BR8SG4 |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50184539
((2S)-2-(6-butyl-2-(4-(4-(trifluoromethyl)phenyl)-1...)Show SMILES CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-n1cnc(c1)-c1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C29H39F3N6O2/c1-5-7-9-23-17-26(36-24(16-20(3)4)27(39)33-14-8-15-40-6-2)37-28(35-23)38-18-25(34-19-38)21-10-12-22(13-11-21)29(30,31)32/h10-13,17-20,24H,5-9,14-16H2,1-4H3,(H,33,39)(H,35,36,37)/t24-/m0/s1 | PDB
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| 14 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmacopeia Drug Discovery, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell |
Bioorg Med Chem Lett 16: 2724-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50184530
((2S)-2-(6-butyl-2-(4-(4-(trifluoromethoxy)phenyl)-...)Show SMILES CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-n1cnc(c1)-c1ccc(OC(F)(F)F)cc1 Show InChI InChI=1S/C29H39F3N6O3/c1-5-7-9-22-17-26(36-24(16-20(3)4)27(39)33-14-8-15-40-6-2)37-28(35-22)38-18-25(34-19-38)21-10-12-23(13-11-21)41-29(30,31)32/h10-13,17-20,24H,5-9,14-16H2,1-4H3,(H,33,39)(H,35,36,37)/t24-/m0/s1 | PDB
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| 17 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmacopeia Drug Discovery, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell |
Bioorg Med Chem Lett 16: 2724-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS |
More data for this
Ligand-Target Pair | |
Oxytocin receptor
(Homo sapiens (Human)) | BDBM50299343
((2S,4R)-1-((R)-5-chloro-1-(2,4-dimethoxyphenylsulf...)Show SMILES COc1ccc(c(OC)c1)S(=O)(=O)N1C(=O)[C@@](N2C[C@H](O)C[C@H]2C(=O)N(C)C)(c2cc(Cl)ccc12)c1ccccc1OC |r| Show InChI InChI=1S/C30H32ClN3O8S/c1-32(2)28(36)24-15-19(35)17-33(24)30(21-8-6-7-9-25(21)41-4)22-14-18(31)10-12-23(22)34(29(30)37)43(38,39)27-13-11-20(40-3)16-26(27)42-5/h6-14,16,19,24,35H,15,17H2,1-5H3/t19-,24+,30+/m1/s1 | PDB
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| 19 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
MSD
Curated by ChEMBL
| Assay Description
Displacement of [3H]oxytocin from human oxytocin receptor |
Bioorg Med Chem Lett 21: 1871-5 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.081
BindingDB Entry DOI: 10.7270/Q2BR8SG4 |
More data for this
Ligand-Target Pair | |
Vasopressin V1a receptor
(Homo sapiens (Human)) | BDBM50299343
((2S,4R)-1-((R)-5-chloro-1-(2,4-dimethoxyphenylsulf...)Show SMILES COc1ccc(c(OC)c1)S(=O)(=O)N1C(=O)[C@@](N2C[C@H](O)C[C@H]2C(=O)N(C)C)(c2cc(Cl)ccc12)c1ccccc1OC |r| Show InChI InChI=1S/C30H32ClN3O8S/c1-32(2)28(36)24-15-19(35)17-33(24)30(21-8-6-7-9-25(21)41-4)22-14-18(31)10-12-23(22)34(29(30)37)43(38,39)27-13-11-20(40-3)16-26(27)42-5/h6-14,16,19,24,35H,15,17H2,1-5H3/t19-,24+,30+/m1/s1 | PDB
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| 22 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
MSD
Curated by ChEMBL
| Assay Description
Displacement of [3H]AVP from human vasopressin V1a receptor at 5 uM |
Bioorg Med Chem Lett 21: 1871-5 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.081
BindingDB Entry DOI: 10.7270/Q2BR8SG4 |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50184531
((2S)-N-(3-ethoxypropyl)-4-methyl-2-(6-propyl-2-(4-...)Show SMILES CCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-n1cnc(c1)-c1ccc(OC(F)(F)F)cc1 Show InChI InChI=1S/C28H37F3N6O3/c1-5-8-21-16-25(35-23(15-19(3)4)26(38)32-13-7-14-39-6-2)36-27(34-21)37-17-24(33-18-37)20-9-11-22(12-10-20)40-28(29,30)31/h9-12,16-19,23H,5-8,13-15H2,1-4H3,(H,32,38)(H,34,35,36)/t23-/m0/s1 | PDB
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| 25 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmacopeia Drug Discovery, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell |
Bioorg Med Chem Lett 16: 2724-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50184518
((2S)-2-(6-butyl-2-(4-(4-chlorophenyl)-1H-imidazol-...)Show SMILES CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-n1cnc(c1)-c1ccc(Cl)cc1 Show InChI InChI=1S/C28H39ClN6O2/c1-5-7-9-23-17-26(33-24(16-20(3)4)27(36)30-14-8-15-37-6-2)34-28(32-23)35-18-25(31-19-35)21-10-12-22(29)13-11-21/h10-13,17-20,24H,5-9,14-16H2,1-4H3,(H,30,36)(H,32,33,34)/t24-/m0/s1 | PDB
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| 27 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmacopeia Drug Discovery, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell |
Bioorg Med Chem Lett 16: 2724-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50184527
((2S)-2-(6-butyl-2-(4-(4-hydroxyphenyl)-1H-imidazol...)Show SMILES CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-n1cnc(c1)-c1ccc(O)cc1 Show InChI InChI=1S/C28H40N6O3/c1-5-7-9-22-17-26(32-24(16-20(3)4)27(36)29-14-8-15-37-6-2)33-28(31-22)34-18-25(30-19-34)21-10-12-23(35)13-11-21/h10-13,17-20,24,35H,5-9,14-16H2,1-4H3,(H,29,36)(H,31,32,33)/t24-/m0/s1 | PDB
Reactome pathway
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| 32 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmacopeia Drug Discovery, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell |
Bioorg Med Chem Lett 16: 2724-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50184540
((2S)-N-(3-ethoxypropyl)-4-methyl-2-(6-propyl-2-(4-...)Show SMILES CCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-n1cnc(c1)-c1cccc(OC(F)(F)F)c1 Show InChI InChI=1S/C28H37F3N6O3/c1-5-9-21-16-25(35-23(14-19(3)4)26(38)32-12-8-13-39-6-2)36-27(34-21)37-17-24(33-18-37)20-10-7-11-22(15-20)40-28(29,30)31/h7,10-11,15-19,23H,5-6,8-9,12-14H2,1-4H3,(H,32,38)(H,34,35,36)/t23-/m0/s1 | PDB
Reactome pathway
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| 35 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmacopeia Drug Discovery, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell |
Bioorg Med Chem Lett 16: 2724-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50184536
((2S)-2-(6-butyl-2-(4-(4-fluorophenyl)-1H-imidazol-...)Show SMILES CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-n1cnc(c1)-c1ccc(F)cc1 Show InChI InChI=1S/C28H39FN6O2/c1-5-7-9-23-17-26(33-24(16-20(3)4)27(36)30-14-8-15-37-6-2)34-28(32-23)35-18-25(31-19-35)21-10-12-22(29)13-11-21/h10-13,17-20,24H,5-9,14-16H2,1-4H3,(H,30,36)(H,32,33,34)/t24-/m0/s1 | PDB
Reactome pathway
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| 37 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmacopeia Drug Discovery, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell |
Bioorg Med Chem Lett 16: 2724-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50184535
((2S)-2-(6-butyl-2-(4-p-tolyl-1H-imidazol-1-yl)pyri...)Show SMILES CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-n1cnc(c1)-c1ccc(C)cc1 Show InChI InChI=1S/C29H42N6O2/c1-6-8-10-24-18-27(33-25(17-21(3)4)28(36)30-15-9-16-37-7-2)34-29(32-24)35-19-26(31-20-35)23-13-11-22(5)12-14-23/h11-14,18-21,25H,6-10,15-17H2,1-5H3,(H,30,36)(H,32,33,34)/t25-/m0/s1 | PDB
Reactome pathway
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| 40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmacopeia Drug Discovery, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell |
Bioorg Med Chem Lett 16: 2724-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50184521
((2S)-2-(6-butyl-2-(4-(4-methoxyphenyl)-1H-imidazol...)Show SMILES CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-n1cnc(c1)-c1ccc(OC)cc1 Show InChI InChI=1S/C29H42N6O3/c1-6-8-10-23-18-27(33-25(17-21(3)4)28(36)30-15-9-16-38-7-2)34-29(32-23)35-19-26(31-20-35)22-11-13-24(37-5)14-12-22/h11-14,18-21,25H,6-10,15-17H2,1-5H3,(H,30,36)(H,32,33,34)/t25-/m0/s1 | PDB
Reactome pathway
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| 42 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmacopeia Drug Discovery, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell |
Bioorg Med Chem Lett 16: 2724-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50184523
((2S)-2-(6-butyl-2-(4-(4-cyanophenyl)-1H-imidazol-1...)Show SMILES CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-n1cnc(c1)-c1ccc(cc1)C#N Show InChI InChI=1S/C29H39N7O2/c1-5-7-9-24-17-27(34-25(16-21(3)4)28(37)31-14-8-15-38-6-2)35-29(33-24)36-19-26(32-20-36)23-12-10-22(18-30)11-13-23/h10-13,17,19-21,25H,5-9,14-16H2,1-4H3,(H,31,37)(H,33,34,35)/t25-/m0/s1 | PDB
Reactome pathway
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| 43 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmacopeia Drug Discovery, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell |
Bioorg Med Chem Lett 16: 2724-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50184517
((2S)-N-(3-ethoxypropyl)-4-methyl-2-(6-methyl-2-(4-...)Show SMILES CCOCCCNC(=O)[C@H](CC(C)C)Nc1cc(C)nc(n1)-n1cnc(c1)-c1ccc(OC(F)(F)F)cc1 Show InChI InChI=1S/C26H33F3N6O3/c1-5-37-12-6-11-30-24(36)21(13-17(2)3)33-23-14-18(4)32-25(34-23)35-15-22(31-16-35)19-7-9-20(10-8-19)38-26(27,28)29/h7-10,14-17,21H,5-6,11-13H2,1-4H3,(H,30,36)(H,32,33,34)/t21-/m0/s1 | PDB
Reactome pathway
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| 44 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmacopeia Drug Discovery, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell |
Bioorg Med Chem Lett 16: 2724-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50184537
((2S)-N-(3-ethoxypropyl)-4-methyl-2-(6-propyl-2-(4-...)Show SMILES CCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-n1cnc(c1)-c1ccccc1OC(F)(F)F Show InChI InChI=1S/C28H37F3N6O3/c1-5-10-20-16-25(35-22(15-19(3)4)26(38)32-13-9-14-39-6-2)36-27(34-20)37-17-23(33-18-37)21-11-7-8-12-24(21)40-28(29,30)31/h7-8,11-12,16-19,22H,5-6,9-10,13-15H2,1-4H3,(H,32,38)(H,34,35,36)/t22-/m0/s1 | PDB
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| 50 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmacopeia Drug Discovery, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell |
Bioorg Med Chem Lett 16: 2724-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50184516
((2S)-N-(3-ethoxypropyl)-2-(6-ethyl-2-(4-(4-(triflu...)Show SMILES CCOCCCNC(=O)[C@H](CC(C)C)Nc1cc(CC)nc(n1)-n1cnc(c1)-c1ccc(OC(F)(F)F)cc1 Show InChI InChI=1S/C27H35F3N6O3/c1-5-20-15-24(34-22(14-18(3)4)25(37)31-12-7-13-38-6-2)35-26(33-20)36-16-23(32-17-36)19-8-10-21(11-9-19)39-27(28,29)30/h8-11,15-18,22H,5-7,12-14H2,1-4H3,(H,31,37)(H,33,34,35)/t22-/m0/s1 | PDB
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| 57 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmacopeia Drug Discovery, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell |
Bioorg Med Chem Lett 16: 2724-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50184524
((2S)-2-(2-(1H-imidazol-1-yl)-6-(octylthio)pyrimidi...)Show SMILES CCCCCCCCSc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-n1ccnc1 Show InChI InChI=1S/C26H44N6O2S/c1-5-7-8-9-10-11-17-35-24-19-23(30-26(31-24)32-15-14-27-20-32)29-22(18-21(3)4)25(33)28-13-12-16-34-6-2/h14-15,19-22H,5-13,16-18H2,1-4H3,(H,28,33)(H,29,30,31)/t22-/m0/s1 | PDB
Reactome pathway
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| 60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmacopeia Drug Discovery, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell |
Bioorg Med Chem Lett 16: 2724-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50443232
(CHEMBL3086883)Show SMILES Cc1cc(N=Nc2ccc(cc2)S(=O)(=O)Nc2ccccn2)c(N)cc1O |w:4.3| Show InChI InChI=1S/C18H17N5O3S/c1-12-10-16(15(19)11-17(12)24)22-21-13-5-7-14(8-6-13)27(25,26)23-18-4-2-3-9-20-18/h2-11,24H,19H2,1H3,(H,20,23) | PDB
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| 85 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Icahn School of Medicine at Mount Sinai
Curated by ChEMBL
| Assay Description
Displacement of fluorescein-labeled MS574 from recombinant human BRD4 BrD1 after 1 hr by fluorescence anisotropy assay |
J Med Chem 56: 9251-64 (2013)
Article DOI: 10.1021/jm401334s
BindingDB Entry DOI: 10.7270/Q2ZW1NCF |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
C-X-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50184532
((2S)-2-(6-butyl-2-(4-tert-butyl-1H-imidazol-1-yl)p...)Show SMILES CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-n1cnc(c1)C(C)(C)C Show InChI InChI=1S/C26H44N6O2/c1-8-10-12-20-16-23(31-25(29-20)32-17-22(28-18-32)26(5,6)7)30-21(15-19(3)4)24(33)27-13-11-14-34-9-2/h16-19,21H,8-15H2,1-7H3,(H,27,33)(H,29,30,31)/t21-/m0/s1 | PDB
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| 85 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmacopeia Drug Discovery, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell |
Bioorg Med Chem Lett 16: 2724-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50184541
((2S)-2-(6-butyl-2-(4-methyl-1H-imidazol-1-yl)pyrim...)Show SMILES CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-n1cnc(C)c1 Show InChI InChI=1S/C23H38N6O2/c1-6-8-10-19-14-21(28-23(26-19)29-15-18(5)25-16-29)27-20(13-17(3)4)22(30)24-11-9-12-31-7-2/h14-17,20H,6-13H2,1-5H3,(H,24,30)(H,26,27,28)/t20-/m0/s1 | PDB
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| 90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmacopeia Drug Discovery, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell |
Bioorg Med Chem Lett 16: 2724-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 3
(Homo sapiens (Human)) | BDBM50443232
(CHEMBL3086883)Show SMILES Cc1cc(N=Nc2ccc(cc2)S(=O)(=O)Nc2ccccn2)c(N)cc1O |w:4.3| Show InChI InChI=1S/C18H17N5O3S/c1-12-10-16(15(19)11-17(12)24)22-21-13-5-7-14(8-6-13)27(25,26)23-18-4-2-3-9-20-18/h2-11,24H,19H2,1H3,(H,20,23) | PDB
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| 100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Icahn School of Medicine at Mount Sinai
Curated by ChEMBL
| Assay Description
Displacement of fluorescein-labeled MS574 from recombinant human BRD3 BrD1 after 1 hr by fluorescence anisotropy assay |
J Med Chem 56: 9251-64 (2013)
Article DOI: 10.1021/jm401334s
BindingDB Entry DOI: 10.7270/Q2ZW1NCF |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50184542
((2S)-2-(6-butyl-2-(4-phenyl-1H-imidazol-1-yl)pyrim...)Show SMILES CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-n1cnc(c1)-c1ccccc1 Show InChI InChI=1S/C28H40N6O2/c1-5-7-14-23-18-26(32-24(17-21(3)4)27(35)29-15-11-16-36-6-2)33-28(31-23)34-19-25(30-20-34)22-12-9-8-10-13-22/h8-10,12-13,18-21,24H,5-7,11,14-17H2,1-4H3,(H,29,35)(H,31,32,33)/t24-/m0/s1 | PDB
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| 100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmacopeia Drug Discovery, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell |
Bioorg Med Chem Lett 16: 2724-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50184519
((2S)-2-(2-(1H-imidazol-1-yl)-6-octylpyrimidin-4-yl...)Show SMILES CCCCCCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-n1ccnc1 Show InChI InChI=1S/C26H44N6O2/c1-5-7-8-9-10-11-13-22-19-24(31-26(29-22)32-16-15-27-20-32)30-23(18-21(3)4)25(33)28-14-12-17-34-6-2/h15-16,19-21,23H,5-14,17-18H2,1-4H3,(H,28,33)(H,29,30,31)/t23-/m0/s1 | PDB
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| 120 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmacopeia Drug Discovery, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell |
Bioorg Med Chem Lett 16: 2724-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 3
(Homo sapiens (Human)) | BDBM50443232
(CHEMBL3086883)Show SMILES Cc1cc(N=Nc2ccc(cc2)S(=O)(=O)Nc2ccccn2)c(N)cc1O |w:4.3| Show InChI InChI=1S/C18H17N5O3S/c1-12-10-16(15(19)11-17(12)24)22-21-13-5-7-14(8-6-13)27(25,26)23-18-4-2-3-9-20-18/h2-11,24H,19H2,1H3,(H,20,23) | PDB
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| 140 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Icahn School of Medicine at Mount Sinai
Curated by ChEMBL
| Assay Description
Displacement of fluorescein-labeled MS574 from recombinant human BRD3 BrD2 after 1 hr by fluorescence anisotropy assay |
J Med Chem 56: 9251-64 (2013)
Article DOI: 10.1021/jm401334s
BindingDB Entry DOI: 10.7270/Q2ZW1NCF |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50443231
(CHEMBL3086884)Show SMILES Cc1cc(N=Nc2ccc(cc2)S(=O)(=O)Nc2ccccn2)c(N)c(C)c1O |w:4.3| Show InChI InChI=1S/C19H19N5O3S/c1-12-11-16(18(20)13(2)19(12)25)23-22-14-6-8-15(9-7-14)28(26,27)24-17-5-3-4-10-21-17/h3-11,25H,20H2,1-2H3,(H,21,24) | PDB
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| 150 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Icahn School of Medicine at Mount Sinai
Curated by ChEMBL
| Assay Description
Displacement of fluorescein-labeled MS574 from recombinant human BRD4 BrD1 after 1 hr by fluorescence anisotropy assay |
J Med Chem 56: 9251-64 (2013)
Article DOI: 10.1021/jm401334s
BindingDB Entry DOI: 10.7270/Q2ZW1NCF |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50443231
(CHEMBL3086884)Show SMILES Cc1cc(N=Nc2ccc(cc2)S(=O)(=O)Nc2ccccn2)c(N)c(C)c1O |w:4.3| Show InChI InChI=1S/C19H19N5O3S/c1-12-11-16(18(20)13(2)19(12)25)23-22-14-6-8-15(9-7-14)28(26,27)24-17-5-3-4-10-21-17/h3-11,25H,20H2,1-2H3,(H,21,24) | PDB
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| 151 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Icahn School of Medicine at Mount Sinai
Curated by ChEMBL
| Assay Description
Displacement of fluorescein-labeled MS574 from recombinant human BRD4 BrD1 after 1 hr by fluorescence anisotropy assay |
J Med Chem 56: 9251-64 (2013)
Article DOI: 10.1021/jm401334s
BindingDB Entry DOI: 10.7270/Q2ZW1NCF |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
C-X-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50184526
((2S)-2-(6-butyl-2-(4-(4-nitrophenyl)-1H-imidazol-1...)Show SMILES CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-n1cnc(c1)-c1ccc(cc1)[N+]([O-])=O Show InChI InChI=1S/C28H39N7O4/c1-5-7-9-22-17-26(32-24(16-20(3)4)27(36)29-14-8-15-39-6-2)33-28(31-22)34-18-25(30-19-34)21-10-12-23(13-11-21)35(37)38/h10-13,17-20,24H,5-9,14-16H2,1-4H3,(H,29,36)(H,31,32,33)/t24-/m0/s1 | PDB
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| 160 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmacopeia Drug Discovery, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell |
Bioorg Med Chem Lett 16: 2724-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50443230
(CHEMBL3086885)Show SMILES Cc1cc(N=Nc2ccc(cc2)S(=O)(=O)Nc2ccccn2)c(N)c(Cl)c1O |w:4.3| Show InChI InChI=1S/C18H16ClN5O3S/c1-11-10-14(17(20)16(19)18(11)25)23-22-12-5-7-13(8-6-12)28(26,27)24-15-4-2-3-9-21-15/h2-10,25H,20H2,1H3,(H,21,24) | PDB
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| 170 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Icahn School of Medicine at Mount Sinai
Curated by ChEMBL
| Assay Description
Displacement of fluorescein-labeled MS574 from recombinant human BRD4 BrD1 after 1 hr by fluorescence anisotropy assay |
J Med Chem 56: 9251-64 (2013)
Article DOI: 10.1021/jm401334s
BindingDB Entry DOI: 10.7270/Q2ZW1NCF |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50443230
(CHEMBL3086885)Show SMILES Cc1cc(N=Nc2ccc(cc2)S(=O)(=O)Nc2ccccn2)c(N)c(Cl)c1O |w:4.3| Show InChI InChI=1S/C18H16ClN5O3S/c1-11-10-14(17(20)16(19)18(11)25)23-22-12-5-7-13(8-6-12)28(26,27)24-15-4-2-3-9-21-15/h2-10,25H,20H2,1H3,(H,21,24) | PDB
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| 170 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Icahn School of Medicine at Mount Sinai
Curated by ChEMBL
| Assay Description
Displacement of fluorescein-labeled MS574 from recombinant human BRD4 BrD1 after 1 hr by fluorescence anisotropy assay |
J Med Chem 56: 9251-64 (2013)
Article DOI: 10.1021/jm401334s
BindingDB Entry DOI: 10.7270/Q2ZW1NCF |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50184529
((2S)-N-(3-ethoxypropyl)-4-methyl-2-(2-(4-(4-(trifl...)Show SMILES CCOCCCNC(=O)[C@H](CC(C)C)Nc1ccnc(n1)-n1cnc(c1)-c1ccc(OC(F)(F)F)cc1 Show InChI InChI=1S/C25H31F3N6O3/c1-4-36-13-5-11-29-23(35)20(14-17(2)3)32-22-10-12-30-24(33-22)34-15-21(31-16-34)18-6-8-19(9-7-18)37-25(26,27)28/h6-10,12,15-17,20H,4-5,11,13-14H2,1-3H3,(H,29,35)(H,30,32,33)/t20-/m0/s1 | PDB
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| 200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmacopeia Drug Discovery, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell |
Bioorg Med Chem Lett 16: 2724-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 3
(Homo sapiens (Human)) | BDBM50443231
(CHEMBL3086884)Show SMILES Cc1cc(N=Nc2ccc(cc2)S(=O)(=O)Nc2ccccn2)c(N)c(C)c1O |w:4.3| Show InChI InChI=1S/C19H19N5O3S/c1-12-11-16(18(20)13(2)19(12)25)23-22-14-6-8-15(9-7-14)28(26,27)24-17-5-3-4-10-21-17/h3-11,25H,20H2,1-2H3,(H,21,24) | PDB
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| 220 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Icahn School of Medicine at Mount Sinai
Curated by ChEMBL
| Assay Description
Displacement of fluorescein-labeled MS574 from recombinant human BRD3 BrD2 after 1 hr by fluorescence anisotropy assay |
J Med Chem 56: 9251-64 (2013)
Article DOI: 10.1021/jm401334s
BindingDB Entry DOI: 10.7270/Q2ZW1NCF |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 3
(Homo sapiens (Human)) | BDBM50443230
(CHEMBL3086885)Show SMILES Cc1cc(N=Nc2ccc(cc2)S(=O)(=O)Nc2ccccn2)c(N)c(Cl)c1O |w:4.3| Show InChI InChI=1S/C18H16ClN5O3S/c1-11-10-14(17(20)16(19)18(11)25)23-22-12-5-7-13(8-6-12)28(26,27)24-15-4-2-3-9-21-15/h2-10,25H,20H2,1H3,(H,21,24) | PDB
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| 240 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Icahn School of Medicine at Mount Sinai
Curated by ChEMBL
| Assay Description
Displacement of fluorescein-labeled MS574 from recombinant human BRD3 BrD1 after 1 hr by fluorescence anisotropy assay |
J Med Chem 56: 9251-64 (2013)
Article DOI: 10.1021/jm401334s
BindingDB Entry DOI: 10.7270/Q2ZW1NCF |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 3
(Homo sapiens (Human)) | BDBM50443231
(CHEMBL3086884)Show SMILES Cc1cc(N=Nc2ccc(cc2)S(=O)(=O)Nc2ccccn2)c(N)c(C)c1O |w:4.3| Show InChI InChI=1S/C19H19N5O3S/c1-12-11-16(18(20)13(2)19(12)25)23-22-14-6-8-15(9-7-14)28(26,27)24-17-5-3-4-10-21-17/h3-11,25H,20H2,1-2H3,(H,21,24) | PDB
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| 290 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Icahn School of Medicine at Mount Sinai
Curated by ChEMBL
| Assay Description
Displacement of fluorescein-labeled MS574 from recombinant human BRD3 BrD1 after 1 hr by fluorescence anisotropy assay |
J Med Chem 56: 9251-64 (2013)
Article DOI: 10.1021/jm401334s
BindingDB Entry DOI: 10.7270/Q2ZW1NCF |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50184538
((2S)-N-(3-ethoxypropyl)-2-(6-hexyl-2-(1H-imidazol-...)Show SMILES CCCCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-n1ccnc1 Show InChI InChI=1S/C24H40N6O2/c1-5-7-8-9-11-20-17-22(29-24(27-20)30-14-13-25-18-30)28-21(16-19(3)4)23(31)26-12-10-15-32-6-2/h13-14,17-19,21H,5-12,15-16H2,1-4H3,(H,26,31)(H,27,28,29)/t21-/m0/s1 | PDB
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| 290 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmacopeia Drug Discovery, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell |
Bioorg Med Chem Lett 16: 2724-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50443257
(CHEMBL3087057)Show SMILES Cc1cc(cc(C)c1O)N=Nc1ccc(cc1)S(=O)(=O)Nc1ccc(cn1)C(O)=O |w:9.9| Show InChI InChI=1S/C20H18N4O5S/c1-12-9-16(10-13(2)19(12)25)23-22-15-4-6-17(7-5-15)30(28,29)24-18-8-3-14(11-21-18)20(26)27/h3-11,25H,1-2H3,(H,21,24)(H,26,27) | PDB
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| 320 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Icahn School of Medicine at Mount Sinai
Curated by ChEMBL
| Assay Description
Displacement of fluorescein-labeled MS574 from recombinant human BRD4 BrD1 after 1 hr by fluorescence anisotropy assay |
J Med Chem 56: 9251-64 (2013)
Article DOI: 10.1021/jm401334s
BindingDB Entry DOI: 10.7270/Q2ZW1NCF |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 3
(Homo sapiens (Human)) | BDBM50443230
(CHEMBL3086885)Show SMILES Cc1cc(N=Nc2ccc(cc2)S(=O)(=O)Nc2ccccn2)c(N)c(Cl)c1O |w:4.3| Show InChI InChI=1S/C18H16ClN5O3S/c1-11-10-14(17(20)16(19)18(11)25)23-22-12-5-7-13(8-6-12)28(26,27)24-15-4-2-3-9-21-15/h2-10,25H,20H2,1H3,(H,21,24) | PDB
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| 320 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Icahn School of Medicine at Mount Sinai
Curated by ChEMBL
| Assay Description
Displacement of fluorescein-labeled MS574 from recombinant human BRD3 BrD2 after 1 hr by fluorescence anisotropy assay |
J Med Chem 56: 9251-64 (2013)
Article DOI: 10.1021/jm401334s
BindingDB Entry DOI: 10.7270/Q2ZW1NCF |
More data for this
Ligand-Target Pair | |
Vasopressin V2 receptor
(Homo sapiens (Human)) | BDBM50299343
((2S,4R)-1-((R)-5-chloro-1-(2,4-dimethoxyphenylsulf...)Show SMILES COc1ccc(c(OC)c1)S(=O)(=O)N1C(=O)[C@@](N2C[C@H](O)C[C@H]2C(=O)N(C)C)(c2cc(Cl)ccc12)c1ccccc1OC |r| Show InChI InChI=1S/C30H32ClN3O8S/c1-32(2)28(36)24-15-19(35)17-33(24)30(21-8-6-7-9-25(21)41-4)22-14-18(31)10-12-23(22)34(29(30)37)43(38,39)27-13-11-20(40-3)16-26(27)42-5/h6-14,16,19,24,35H,15,17H2,1-5H3/t19-,24+,30+/m1/s1 | PDB
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| 325 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
MSD
Curated by ChEMBL
| Assay Description
Displacement of [3H]AVP from human vasopressin V2 receptor |
Bioorg Med Chem Lett 21: 1871-5 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.081
BindingDB Entry DOI: 10.7270/Q2BR8SG4 |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50443232
(CHEMBL3086883)Show SMILES Cc1cc(N=Nc2ccc(cc2)S(=O)(=O)Nc2ccccn2)c(N)cc1O |w:4.3| Show InChI InChI=1S/C18H17N5O3S/c1-12-10-16(15(19)11-17(12)24)22-21-13-5-7-14(8-6-13)27(25,26)23-18-4-2-3-9-20-18/h2-11,24H,19H2,1H3,(H,20,23) | PDB
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Article
PubMed
| 340 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Icahn School of Medicine at Mount Sinai
Curated by ChEMBL
| Assay Description
Displacement of fluorescein-labeled MS574 from recombinant human BRD4 BrD2 after 1 hr by fluorescence anisotropy assay |
J Med Chem 56: 9251-64 (2013)
Article DOI: 10.1021/jm401334s
BindingDB Entry DOI: 10.7270/Q2ZW1NCF |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50443231
(CHEMBL3086884)Show SMILES Cc1cc(N=Nc2ccc(cc2)S(=O)(=O)Nc2ccccn2)c(N)c(C)c1O |w:4.3| Show InChI InChI=1S/C19H19N5O3S/c1-12-11-16(18(20)13(2)19(12)25)23-22-14-6-8-15(9-7-14)28(26,27)24-17-5-3-4-10-21-17/h3-11,25H,20H2,1-2H3,(H,21,24) | PDB
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| 440 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Icahn School of Medicine at Mount Sinai
Curated by ChEMBL
| Assay Description
Displacement of fluorescein-labeled MS574 from recombinant human BRD4 BrD2 after 1 hr by fluorescence anisotropy assay |
J Med Chem 56: 9251-64 (2013)
Article DOI: 10.1021/jm401334s
BindingDB Entry DOI: 10.7270/Q2ZW1NCF |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50443254
(CHEMBL3086893)Show SMILES COc1ccc(NS(=O)(=O)c2ccc(cc2)N=Nc2cc(C)c(O)c(C)c2)nc1 |w:17.18| Show InChI InChI=1S/C20H20N4O4S/c1-13-10-16(11-14(2)20(13)25)23-22-15-4-7-18(8-5-15)29(26,27)24-19-9-6-17(28-3)12-21-19/h4-12,25H,1-3H3,(H,21,24) | PDB
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| 500 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Icahn School of Medicine at Mount Sinai
Curated by ChEMBL
| Assay Description
Displacement of fluorescein-labeled MS574 from recombinant human BRD4 BrD1 after 1 hr by fluorescence anisotropy assay |
J Med Chem 56: 9251-64 (2013)
Article DOI: 10.1021/jm401334s
BindingDB Entry DOI: 10.7270/Q2ZW1NCF |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50443240
(CHEMBL3086881)Show SMILES Oc1c(Br)cc(cc1Br)N=Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1 |w:9.9| Show InChI InChI=1S/C17H12Br2N4O3S/c18-14-9-12(10-15(19)17(14)24)22-21-11-4-6-13(7-5-11)27(25,26)23-16-3-1-2-8-20-16/h1-10,24H,(H,20,23) | PDB
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| 520 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Icahn School of Medicine at Mount Sinai
Curated by ChEMBL
| Assay Description
Displacement of fluorescein-labeled MS574 from recombinant human BRD4 BrD1 after 1 hr by fluorescence anisotropy assay |
J Med Chem 56: 9251-64 (2013)
Article DOI: 10.1021/jm401334s
BindingDB Entry DOI: 10.7270/Q2ZW1NCF |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50184528
((2S)-2-(2-(4-(4-aminophenyl)-1H-imidazol-1-yl)-6-b...)Show SMILES CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-n1cnc(c1)-c1ccc(N)cc1 Show InChI InChI=1S/C28H41N7O2/c1-5-7-9-23-17-26(33-24(16-20(3)4)27(36)30-14-8-15-37-6-2)34-28(32-23)35-18-25(31-19-35)21-10-12-22(29)13-11-21/h10-13,17-20,24H,5-9,14-16,29H2,1-4H3,(H,30,36)(H,32,33,34)/t24-/m0/s1 | PDB
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| 600 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmacopeia Drug Discovery, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell |
Bioorg Med Chem Lett 16: 2724-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50443230
(CHEMBL3086885)Show SMILES Cc1cc(N=Nc2ccc(cc2)S(=O)(=O)Nc2ccccn2)c(N)c(Cl)c1O |w:4.3| Show InChI InChI=1S/C18H16ClN5O3S/c1-11-10-14(17(20)16(19)18(11)25)23-22-12-5-7-13(8-6-12)28(26,27)24-15-4-2-3-9-21-15/h2-10,25H,20H2,1H3,(H,21,24) | PDB
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| 640 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Icahn School of Medicine at Mount Sinai
Curated by ChEMBL
| Assay Description
Displacement of fluorescein-labeled MS574 from recombinant human BRD4 BrD2 after 1 hr by fluorescence anisotropy assay |
J Med Chem 56: 9251-64 (2013)
Article DOI: 10.1021/jm401334s
BindingDB Entry DOI: 10.7270/Q2ZW1NCF |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50443256
(CHEMBL3086891)Show SMILES Cc1cc(cc(C)c1O)N=Nc1ccc(cc1)S(=O)(=O)Nc1ccc(Cl)cn1 |w:9.9| Show InChI InChI=1S/C19H17ClN4O3S/c1-12-9-16(10-13(2)19(12)25)23-22-15-4-6-17(7-5-15)28(26,27)24-18-8-3-14(20)11-21-18/h3-11,25H,1-2H3,(H,21,24) | PDB
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| 730 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Icahn School of Medicine at Mount Sinai
Curated by ChEMBL
| Assay Description
Displacement of fluorescein-labeled MS574 from recombinant human BRD4 BrD1 after 1 hr by fluorescence anisotropy assay |
J Med Chem 56: 9251-64 (2013)
Article DOI: 10.1021/jm401334s
BindingDB Entry DOI: 10.7270/Q2ZW1NCF |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50184525
((2S)-2-(6-butyl-2-(pyridin-3-yl)pyrimidin-4-ylamin...)Show SMILES CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-c1cccnc1 Show InChI InChI=1S/C24H37N5O2/c1-5-7-11-20-16-22(29-23(27-20)19-10-8-12-25-17-19)28-21(15-18(3)4)24(30)26-13-9-14-31-6-2/h8,10,12,16-18,21H,5-7,9,11,13-15H2,1-4H3,(H,26,30)(H,27,28,29)/t21-/m0/s1 | PDB
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| 750 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmacopeia Drug Discovery, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell |
Bioorg Med Chem Lett 16: 2724-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50443258
(CHEMBL3087056)Show SMILES Cc1cc(cc(C)c1O)N=Nc1ccc(cc1)S(=O)(=O)Nc1cc(Cl)ccn1 |w:9.9| Show InChI InChI=1S/C19H17ClN4O3S/c1-12-9-16(10-13(2)19(12)25)23-22-15-3-5-17(6-4-15)28(26,27)24-18-11-14(20)7-8-21-18/h3-11,25H,1-2H3,(H,21,24) | PDB
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| 900 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Icahn School of Medicine at Mount Sinai
Curated by ChEMBL
| Assay Description
Displacement of fluorescein-labeled MS574 from recombinant human BRD4 BrD1 after 1 hr by fluorescence anisotropy assay |
J Med Chem 56: 9251-64 (2013)
Article DOI: 10.1021/jm401334s
BindingDB Entry DOI: 10.7270/Q2ZW1NCF |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50443233
(CHEMBL3087052)Show SMILES Cc1cc(cc(C)c1O)N=Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1 |w:9.9| Show InChI InChI=1S/C19H18N4O3S/c1-13-11-16(12-14(2)19(13)24)22-21-15-6-8-17(9-7-15)27(25,26)23-18-5-3-4-10-20-18/h3-12,24H,1-2H3,(H,20,23) | PDB
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| 910 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Icahn School of Medicine at Mount Sinai
Curated by ChEMBL
| Assay Description
Displacement of fluorescein-labeled MS574 from recombinant human BRD4 BrD1 after 1 hr by fluorescence anisotropy assay |
J Med Chem 56: 9251-64 (2013)
Article DOI: 10.1021/jm401334s
BindingDB Entry DOI: 10.7270/Q2ZW1NCF |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50443233
(CHEMBL3087052)Show SMILES Cc1cc(cc(C)c1O)N=Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1 |w:9.9| Show InChI InChI=1S/C19H18N4O3S/c1-13-11-16(12-14(2)19(13)24)22-21-15-6-8-17(9-7-15)27(25,26)23-18-5-3-4-10-20-18/h3-12,24H,1-2H3,(H,20,23) | PDB
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| 912 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Icahn School of Medicine at Mount Sinai
Curated by ChEMBL
| Assay Description
Displacement of fluorescein-labeled MS574 from recombinant human BRD4 BrD1 after 1 hr by fluorescence anisotropy assay |
J Med Chem 56: 9251-64 (2013)
Article DOI: 10.1021/jm401334s
BindingDB Entry DOI: 10.7270/Q2ZW1NCF |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
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