BDBM50260394 5-MCA-NAT::5-methoxycarbonylamino-N-acetyltryptamine::CHEMBL504585::methyl 3-(2-acetamidoethyl)-1H-indol-5-ylcarbamate

SMILES: COC(=O)Nc1ccc2[nH]cc(CCNC(C)=O)c2c1

InChI Key: InChIKey=MPZVHKLZCUEJFO-UHFFFAOYSA-N

Data: 2 KI  7 IC50

PDB links: 1 PDB ID matches this monomer.

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 9 hits for monomerid = 50260394   

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
Melatonin receptor type 1B (Homo sapiens (Human))	BDBM50260394 (5-MCA-NAT | 5-methoxycarbonylamino-N-acetyltryptam...) Show SMILES COC(=O)Nc1ccc2[nH]cc(CCNC(C)=O)c2c1 Show InChI InChI=1S/C14H17N3O3/c1-9(18)15-6-5-10-8-16-13-4-3-11(7-12(10)13)17-14(19)20-2/h3-4,7-8,16H,5-6H2,1-2H3,(H,15,18)(H,17,19)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents	Article PubMed	274	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Northwestern University Curated by PDSP Ki Database									Naunyn Schmiedebergs Arch Pharmacol 355: 365-75 (1997) Article DOI: 10.1007/pl00004956 BindingDB Entry DOI: 10.7270/Q2416VKF
					More data for this Ligand-Target Pair
Melatonin receptor type 1A (Homo sapiens (Human))	BDBM50260394 (5-MCA-NAT | 5-methoxycarbonylamino-N-acetyltryptam...) Show SMILES COC(=O)Nc1ccc2[nH]cc(CCNC(C)=O)c2c1 Show InChI InChI=1S/C14H17N3O3/c1-9(18)15-6-5-10-8-16-13-4-3-11(7-12(10)13)17-14(19)20-2/h3-4,7-8,16H,5-6H2,1-2H3,(H,15,18)(H,17,19)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents	Article PubMed	2.72E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Northwestern University Curated by PDSP Ki Database									Naunyn Schmiedebergs Arch Pharmacol 355: 365-75 (1997) Article DOI: 10.1007/pl00004956 BindingDB Entry DOI: 10.7270/Q2416VKF
					More data for this Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone] (Homo sapiens (Human))	BDBM50260394 (5-MCA-NAT | 5-methoxycarbonylamino-N-acetyltryptam...) Show SMILES COC(=O)Nc1ccc2[nH]cc(CCNC(C)=O)c2c1 Show InChI InChI=1S/C14H17N3O3/c1-9(18)15-6-5-10-8-16-13-4-3-11(7-12(10)13)17-14(19)20-2/h3-4,7-8,16H,5-6H2,1-2H3,(H,15,18)(H,17,19)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents	MMDB PDB Article PubMed	n/a	n/a	57.5	n/a	n/a	n/a	n/a	n/a	n/a
Lanzhou University Curated by ChEMBL					Assay Description Displacement of [125I]iodomelatonin from MT3/QR2 melatonin binding site expressed in CHO cells				Eur J Med Chem 43: 2861-9 (2008) Article DOI: 10.1016/j.ejmech.2008.02.012 BindingDB Entry DOI: 10.7270/Q21C1Z31
					More data for this Ligand-Target Pair				3D Structure (crystal)
Melatonin receptor type 1A (Homo sapiens (Human))	BDBM50260394 (5-MCA-NAT | 5-methoxycarbonylamino-N-acetyltryptam...) Show SMILES COC(=O)Nc1ccc2[nH]cc(CCNC(C)=O)c2c1 Show InChI InChI=1S/C14H17N3O3/c1-9(18)15-6-5-10-8-16-13-4-3-11(7-12(10)13)17-14(19)20-2/h3-4,7-8,16H,5-6H2,1-2H3,(H,15,18)(H,17,19)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents	Article PubMed	n/a	n/a	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Univ Lille Nord de France Curated by ChEMBL					Assay Description Binding affinity to human MT1 receptor				Eur J Med Chem 46: 1622-9 (2011) Article DOI: 10.1016/j.ejmech.2011.02.010 BindingDB Entry DOI: 10.7270/Q2PZ594W
					More data for this Ligand-Target Pair
Melatonin receptor type 1B (Homo sapiens (Human))	BDBM50260394 (5-MCA-NAT | 5-methoxycarbonylamino-N-acetyltryptam...) Show SMILES COC(=O)Nc1ccc2[nH]cc(CCNC(C)=O)c2c1 Show InChI InChI=1S/C14H17N3O3/c1-9(18)15-6-5-10-8-16-13-4-3-11(7-12(10)13)17-14(19)20-2/h3-4,7-8,16H,5-6H2,1-2H3,(H,15,18)(H,17,19)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents	Article PubMed	n/a	n/a	4.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Univ Lille Nord de France Curated by ChEMBL					Assay Description Binding affinity to human MT2 receptor				Eur J Med Chem 46: 1622-9 (2011) Article DOI: 10.1016/j.ejmech.2011.02.010 BindingDB Entry DOI: 10.7270/Q2PZ594W
					More data for this Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone] (Homo sapiens (Human))	BDBM50260394 (5-MCA-NAT | 5-methoxycarbonylamino-N-acetyltryptam...) Show SMILES COC(=O)Nc1ccc2[nH]cc(CCNC(C)=O)c2c1 Show InChI InChI=1S/C14H17N3O3/c1-9(18)15-6-5-10-8-16-13-4-3-11(7-12(10)13)17-14(19)20-2/h3-4,7-8,16H,5-6H2,1-2H3,(H,15,18)(H,17,19)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents	MMDB PDB Article PubMed	n/a	n/a	58	n/a	n/a	n/a	n/a	n/a	n/a
Univ Lille Nord de France Curated by ChEMBL					Assay Description Binding affinity to human MT3 receptor				Eur J Med Chem 46: 1622-9 (2011) Article DOI: 10.1016/j.ejmech.2011.02.010 BindingDB Entry DOI: 10.7270/Q2PZ594W
					More data for this Ligand-Target Pair				3D Structure (crystal)
Melatonin receptor type 1A (Homo sapiens (Human))	BDBM50260394 (5-MCA-NAT | 5-methoxycarbonylamino-N-acetyltryptam...) Show SMILES COC(=O)Nc1ccc2[nH]cc(CCNC(C)=O)c2c1 Show InChI InChI=1S/C14H17N3O3/c1-9(18)15-6-5-10-8-16-13-4-3-11(7-12(10)13)17-14(19)20-2/h3-4,7-8,16H,5-6H2,1-2H3,(H,15,18)(H,17,19)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
Université de Lille Curated by ChEMBL					Assay Description Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in HEK293 cells				Bioorg Med Chem 16: 4954-62 (2008) Article DOI: 10.1016/j.bmc.2008.03.036 BindingDB Entry DOI: 10.7270/Q2JM29DN
					More data for this Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone] (Homo sapiens (Human))	BDBM50260394 (5-MCA-NAT | 5-methoxycarbonylamino-N-acetyltryptam...) Show SMILES COC(=O)Nc1ccc2[nH]cc(CCNC(C)=O)c2c1 Show InChI InChI=1S/C14H17N3O3/c1-9(18)15-6-5-10-8-16-13-4-3-11(7-12(10)13)17-14(19)20-2/h3-4,7-8,16H,5-6H2,1-2H3,(H,15,18)(H,17,19)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents	MMDB PDB Article PubMed	n/a	n/a	2.70	n/a	n/a	n/a	n/a	n/a	n/a
Univ Lille Nord de France Curated by ChEMBL					Assay Description Binding affinity to low affinity melatonin (MT3) site of quinone reductase 2				Eur J Med Chem 46: 1622-9 (2011) Article DOI: 10.1016/j.ejmech.2011.02.010 BindingDB Entry DOI: 10.7270/Q2PZ594W
					More data for this Ligand-Target Pair				3D Structure (crystal)
Melatonin receptor type 1B (Homo sapiens (Human))	BDBM50260394 (5-MCA-NAT | 5-methoxycarbonylamino-N-acetyltryptam...) Show SMILES COC(=O)Nc1ccc2[nH]cc(CCNC(C)=O)c2c1 Show InChI InChI=1S/C14H17N3O3/c1-9(18)15-6-5-10-8-16-13-4-3-11(7-12(10)13)17-14(19)20-2/h3-4,7-8,16H,5-6H2,1-2H3,(H,15,18)(H,17,19)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents	Article PubMed	n/a	n/a	4.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Université de Lille Curated by ChEMBL					Assay Description Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in HEK293 cells				Bioorg Med Chem 16: 4954-62 (2008) Article DOI: 10.1016/j.bmc.2008.03.036 BindingDB Entry DOI: 10.7270/Q2JM29DN
					More data for this Ligand-Target Pair