BDBM50524649 CHEMBL4562303

SMILES: [H][C@]12OC(C)(C)O[C@@]1([H])[C@@]1([H])COCc3cn(C[C@@]4([H])O[C@]([H])(CCN(CCc5ccc6ccccc6c5)CC[C@@]([H])(O1)[C@@H]2OCCC(C)C)[C@H](OCCC(C)C)[C@@]1([H])OC(C)(C)O[C@@]41[H])nn3

InChI Key: InChIKey=KBUZNRXQGIRPQQ-QRCVUCAASA-N

Data: 5 KI  5 IC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 10 hits for monomerid = 50524649   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
5-hydroxytryptamine receptor 1A (Homo sapiens (Human))	BDBM50524649 (CHEMBL4562303) Show SMILES [H][C@]12OC(C)(C)O[C@@]1([H])[C@@]1([H])COCc3cn(C[C@@]4([H])O[C@]([H])(CCN(CCc5ccc6ccccc6c5)CC[C@@]([H])(O1)[C@@H]2OCCC(C)C)[C@H](OCCC(C)C)[C@@]1([H])OC(C)(C)O[C@@]41[H])nn3 |r| Show InChI InChI=1S/C47H70N4O9/c1-30(2)18-23-53-40-36-16-21-50(20-15-32-13-14-33-11-9-10-12-34(33)25-32)22-17-37-41(54-24-19-31(3)4)45-43(58-47(7,8)60-45)39(56-37)29-52-28-35-26-51(49-48-35)27-38(55-36)42-44(40)59-46(5,6)57-42/h9-14,25-26,30-31,36-45H,15-24,27-29H2,1-8H3/t36-,37-,38-,39-,40+,41+,42+,43+,44-,45-/m1/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	420	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National University of Ireland Galway Curated by ChEMBL					Assay Description Displacement of [3H]OH-DPAT from human recombinant 5-HT1A receptor measured after 60 mins by scintillation counter method				Eur J Med Chem 176: 292-309 (2019) Article DOI: 10.1016/j.ejmech.2019.04.064
					More data for this Ligand-Target Pair
Neurokinin 2 receptor (Homo sapiens (Human))	BDBM50524649 (CHEMBL4562303) Show SMILES [H][C@]12OC(C)(C)O[C@@]1([H])[C@@]1([H])COCc3cn(C[C@@]4([H])O[C@]([H])(CCN(CCc5ccc6ccccc6c5)CC[C@@]([H])(O1)[C@@H]2OCCC(C)C)[C@H](OCCC(C)C)[C@@]1([H])OC(C)(C)O[C@@]41[H])nn3 |r| Show InChI InChI=1S/C47H70N4O9/c1-30(2)18-23-53-40-36-16-21-50(20-15-32-13-14-33-11-9-10-12-34(33)25-32)22-17-37-41(54-24-19-31(3)4)45-43(58-47(7,8)60-45)39(56-37)29-52-28-35-26-51(49-48-35)27-38(55-36)42-44(40)59-46(5,6)57-42/h9-14,25-26,30-31,36-45H,15-24,27-29H2,1-8H3/t36-,37-,38-,39-,40+,41+,42+,43+,44-,45-/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.60E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National University of Ireland Galway Curated by ChEMBL					Assay Description Displacement of [125I]NKA from human recombinant NK2 receptor measured after 60 mins by scintillation counter method				Eur J Med Chem 176: 292-309 (2019) Article DOI: 10.1016/j.ejmech.2019.04.064
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50524649 (CHEMBL4562303) Show SMILES [H][C@]12OC(C)(C)O[C@@]1([H])[C@@]1([H])COCc3cn(C[C@@]4([H])O[C@]([H])(CCN(CCc5ccc6ccccc6c5)CC[C@@]([H])(O1)[C@@H]2OCCC(C)C)[C@H](OCCC(C)C)[C@@]1([H])OC(C)(C)O[C@@]41[H])nn3 |r| Show InChI InChI=1S/C47H70N4O9/c1-30(2)18-23-53-40-36-16-21-50(20-15-32-13-14-33-11-9-10-12-34(33)25-32)22-17-37-41(54-24-19-31(3)4)45-43(58-47(7,8)60-45)39(56-37)29-52-28-35-26-51(49-48-35)27-38(55-36)42-44(40)59-46(5,6)57-42/h9-14,25-26,30-31,36-45H,15-24,27-29H2,1-8H3/t36-,37-,38-,39-,40+,41+,42+,43+,44-,45-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	4.70E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National University of Ireland Galway Curated by ChEMBL					Assay Description Displacement of [3H] ketanserin from human recombinant 5-HT2A receptor measured after 60 mins by scintillation counter method				Eur J Med Chem 176: 292-309 (2019) Article DOI: 10.1016/j.ejmech.2019.04.064
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2B (Homo sapiens (Human))	BDBM50524649 (CHEMBL4562303) Show SMILES [H][C@]12OC(C)(C)O[C@@]1([H])[C@@]1([H])COCc3cn(C[C@@]4([H])O[C@]([H])(CCN(CCc5ccc6ccccc6c5)CC[C@@]([H])(O1)[C@@H]2OCCC(C)C)[C@H](OCCC(C)C)[C@@]1([H])OC(C)(C)O[C@@]41[H])nn3 |r| Show InChI InChI=1S/C47H70N4O9/c1-30(2)18-23-53-40-36-16-21-50(20-15-32-13-14-33-11-9-10-12-34(33)25-32)22-17-37-41(54-24-19-31(3)4)45-43(58-47(7,8)60-45)39(56-37)29-52-28-35-26-51(49-48-35)27-38(55-36)42-44(40)59-46(5,6)57-42/h9-14,25-26,30-31,36-45H,15-24,27-29H2,1-8H3/t36-,37-,38-,39-,40+,41+,42+,43+,44-,45-/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	8.20E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National University of Ireland Galway Curated by ChEMBL					Assay Description Antagonist activity at human recombinant 5-HT2B receptor in CHOK1 cells measured after 30 mins by HTRF assay				Eur J Med Chem 176: 292-309 (2019) Article DOI: 10.1016/j.ejmech.2019.04.064
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM50524649 (CHEMBL4562303) Show SMILES [H][C@]12OC(C)(C)O[C@@]1([H])[C@@]1([H])COCc3cn(C[C@@]4([H])O[C@]([H])(CCN(CCc5ccc6ccccc6c5)CC[C@@]([H])(O1)[C@@H]2OCCC(C)C)[C@H](OCCC(C)C)[C@@]1([H])OC(C)(C)O[C@@]41[H])nn3 |r| Show InChI InChI=1S/C47H70N4O9/c1-30(2)18-23-53-40-36-16-21-50(20-15-32-13-14-33-11-9-10-12-34(33)25-32)22-17-37-41(54-24-19-31(3)4)45-43(58-47(7,8)60-45)39(56-37)29-52-28-35-26-51(49-48-35)27-38(55-36)42-44(40)59-46(5,6)57-42/h9-14,25-26,30-31,36-45H,15-24,27-29H2,1-8H3/t36-,37-,38-,39-,40+,41+,42+,43+,44-,45-/m1/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National University of Ireland Galway Curated by ChEMBL					Assay Description Displacement of [3H] imipramine from human recombinant 5-HT transporter measured after 60 mins by scintillation counter method				Eur J Med Chem 176: 292-309 (2019) Article DOI: 10.1016/j.ejmech.2019.04.064
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM50524649 (CHEMBL4562303) Show SMILES [H][C@]12OC(C)(C)O[C@@]1([H])[C@@]1([H])COCc3cn(C[C@@]4([H])O[C@]([H])(CCN(CCc5ccc6ccccc6c5)CC[C@@]([H])(O1)[C@@H]2OCCC(C)C)[C@H](OCCC(C)C)[C@@]1([H])OC(C)(C)O[C@@]41[H])nn3 |r| Show InChI InChI=1S/C47H70N4O9/c1-30(2)18-23-53-40-36-16-21-50(20-15-32-13-14-33-11-9-10-12-34(33)25-32)22-17-37-41(54-24-19-31(3)4)45-43(58-47(7,8)60-45)39(56-37)29-52-28-35-26-51(49-48-35)27-38(55-36)42-44(40)59-46(5,6)57-42/h9-14,25-26,30-31,36-45H,15-24,27-29H2,1-8H3/t36-,37-,38-,39-,40+,41+,42+,43+,44-,45-/m1/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
National University of Ireland Galway Curated by ChEMBL					Assay Description Displacement of [3H] imipramine from human recombinant 5-HT transporter measured after 60 mins by scintillation counter method				Eur J Med Chem 176: 292-309 (2019) Article DOI: 10.1016/j.ejmech.2019.04.064
					More data for this Ligand-Target Pair
Neurokinin 2 receptor (Homo sapiens (Human))	BDBM50524649 (CHEMBL4562303) Show SMILES [H][C@]12OC(C)(C)O[C@@]1([H])[C@@]1([H])COCc3cn(C[C@@]4([H])O[C@]([H])(CCN(CCc5ccc6ccccc6c5)CC[C@@]([H])(O1)[C@@H]2OCCC(C)C)[C@H](OCCC(C)C)[C@@]1([H])OC(C)(C)O[C@@]41[H])nn3 |r| Show InChI InChI=1S/C47H70N4O9/c1-30(2)18-23-53-40-36-16-21-50(20-15-32-13-14-33-11-9-10-12-34(33)25-32)22-17-37-41(54-24-19-31(3)4)45-43(58-47(7,8)60-45)39(56-37)29-52-28-35-26-51(49-48-35)27-38(55-36)42-44(40)59-46(5,6)57-42/h9-14,25-26,30-31,36-45H,15-24,27-29H2,1-8H3/t36-,37-,38-,39-,40+,41+,42+,43+,44-,45-/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
National University of Ireland Galway Curated by ChEMBL					Assay Description Displacement of [125I]NKA from human recombinant NK2 receptor measured after 60 mins by scintillation counter method				Eur J Med Chem 176: 292-309 (2019) Article DOI: 10.1016/j.ejmech.2019.04.064
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Homo sapiens (Human))	BDBM50524649 (CHEMBL4562303) Show SMILES [H][C@]12OC(C)(C)O[C@@]1([H])[C@@]1([H])COCc3cn(C[C@@]4([H])O[C@]([H])(CCN(CCc5ccc6ccccc6c5)CC[C@@]([H])(O1)[C@@H]2OCCC(C)C)[C@H](OCCC(C)C)[C@@]1([H])OC(C)(C)O[C@@]41[H])nn3 |r| Show InChI InChI=1S/C47H70N4O9/c1-30(2)18-23-53-40-36-16-21-50(20-15-32-13-14-33-11-9-10-12-34(33)25-32)22-17-37-41(54-24-19-31(3)4)45-43(58-47(7,8)60-45)39(56-37)29-52-28-35-26-51(49-48-35)27-38(55-36)42-44(40)59-46(5,6)57-42/h9-14,25-26,30-31,36-45H,15-24,27-29H2,1-8H3/t36-,37-,38-,39-,40+,41+,42+,43+,44-,45-/m1/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	680	n/a	n/a	n/a	n/a	n/a	n/a
National University of Ireland Galway Curated by ChEMBL					Assay Description Displacement of [3H]OH-DPAT from human recombinant 5-HT1A receptor measured after 60 mins by scintillation counter method				Eur J Med Chem 176: 292-309 (2019) Article DOI: 10.1016/j.ejmech.2019.04.064
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50524649 (CHEMBL4562303) Show SMILES [H][C@]12OC(C)(C)O[C@@]1([H])[C@@]1([H])COCc3cn(C[C@@]4([H])O[C@]([H])(CCN(CCc5ccc6ccccc6c5)CC[C@@]([H])(O1)[C@@H]2OCCC(C)C)[C@H](OCCC(C)C)[C@@]1([H])OC(C)(C)O[C@@]41[H])nn3 |r| Show InChI InChI=1S/C47H70N4O9/c1-30(2)18-23-53-40-36-16-21-50(20-15-32-13-14-33-11-9-10-12-34(33)25-32)22-17-37-41(54-24-19-31(3)4)45-43(58-47(7,8)60-45)39(56-37)29-52-28-35-26-51(49-48-35)27-38(55-36)42-44(40)59-46(5,6)57-42/h9-14,25-26,30-31,36-45H,15-24,27-29H2,1-8H3/t36-,37-,38-,39-,40+,41+,42+,43+,44-,45-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	8.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
National University of Ireland Galway Curated by ChEMBL					Assay Description Displacement of [3H] ketanserin from human recombinant 5-HT2A receptor measured after 60 mins by scintillation counter method				Eur J Med Chem 176: 292-309 (2019) Article DOI: 10.1016/j.ejmech.2019.04.064
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2B (Homo sapiens (Human))	BDBM50524649 (CHEMBL4562303) Show SMILES [H][C@]12OC(C)(C)O[C@@]1([H])[C@@]1([H])COCc3cn(C[C@@]4([H])O[C@]([H])(CCN(CCc5ccc6ccccc6c5)CC[C@@]([H])(O1)[C@@H]2OCCC(C)C)[C@H](OCCC(C)C)[C@@]1([H])OC(C)(C)O[C@@]41[H])nn3 |r| Show InChI InChI=1S/C47H70N4O9/c1-30(2)18-23-53-40-36-16-21-50(20-15-32-13-14-33-11-9-10-12-34(33)25-32)22-17-37-41(54-24-19-31(3)4)45-43(58-47(7,8)60-45)39(56-37)29-52-28-35-26-51(49-48-35)27-38(55-36)42-44(40)59-46(5,6)57-42/h9-14,25-26,30-31,36-45H,15-24,27-29H2,1-8H3/t36-,37-,38-,39-,40+,41+,42+,43+,44-,45-/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
National University of Ireland Galway Curated by ChEMBL					Assay Description Antagonist activity at human recombinant 5-HT2B receptor in CHOK1 cells measured after 30 mins by HTRF assay				Eur J Med Chem 176: 292-309 (2019) Article DOI: 10.1016/j.ejmech.2019.04.064
					More data for this Ligand-Target Pair