BDBM50469541 CHEMBL4289837

SMILES: [#6]-[#8]-c1ccc(-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6]-[#6]-c2ccc(-[#8])cc2)-[#6](=O)-[#7]-[#6@@H](-[#6]-c2ccccc2)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=[#7])-[#6](=O)-[#7]-2-[#6][Se;v2][#6]-[#6@H]-2-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=[#7])-[#6](-[#7])=O)cc1

InChI Key: InChIKey=PRHUMKTXQVOLBS-MFVUMRCOSA-N

Data: 3 KI  1 Kd

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 4 hits for monomerid = 50469541   

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
Vasopressin V1a receptor (Homo sapiens (Human))	BDBM50469541 (CHEMBL4289837) Show SMILES [#6]-[#8]-c1ccc(-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6]-[#6]-c2ccc(-[#8])cc2)-[#6](=O)-[#7]-[#6@@H](-[#6]-c2ccccc2)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=[#7])-[#6](=O)-[#7]-2-[#6][Se;v2][#6]-[#6@H]-2-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=[#7])-[#6](-[#7])=O)cc1 |r| Show InChI InChI=1S/C53H74N16O12Se/c1-81-34-18-13-32(14-19-34)26-38(63-44(73)22-15-30-11-16-33(70)17-12-30)47(76)67-39(25-31-7-3-2-4-8-31)48(77)65-36(20-21-42(54)71)46(75)68-40(27-43(55)72)49(78)66-37(10-6-24-62-53(59)60)51(80)69-29-82-28-41(69)50(79)64-35(45(56)74)9-5-23-61-52(57)58/h2-4,7-8,11-14,16-19,35-41,70H,5-6,9-10,15,20-29H2,1H3,(H2,54,71)(H2,55,72)(H2,56,74)(H,63,73)(H,64,79)(H,65,77)(H,66,78)(H,67,76)(H,68,75)(H4,57,58,61)(H4,59,60,62)/t35-,36-,37-,38+,39-,40-,41-/m0/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Montpellier Curated by ChEMBL					Assay Description Displacement of [Se-Se]-AVP from human V1A receptor expressed in CHO cells after 4 hrs by RP-LC-ICPMS analysis				J Med Chem 61: 10173-10184 (2018) Article DOI: 10.1021/acs.jmedchem.8b01320 BindingDB Entry DOI: 10.7270/Q2J105V6
					More data for this Ligand-Target Pair
Vasopressin V1a receptor (Homo sapiens (Human))	BDBM50469541 (CHEMBL4289837) Show SMILES [#6]-[#8]-c1ccc(-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6]-[#6]-c2ccc(-[#8])cc2)-[#6](=O)-[#7]-[#6@@H](-[#6]-c2ccccc2)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=[#7])-[#6](=O)-[#7]-2-[#6][Se;v2][#6]-[#6@H]-2-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=[#7])-[#6](-[#7])=O)cc1 |r| Show InChI InChI=1S/C53H74N16O12Se/c1-81-34-18-13-32(14-19-34)26-38(63-44(73)22-15-30-11-16-33(70)17-12-30)47(76)67-39(25-31-7-3-2-4-8-31)48(77)65-36(20-21-42(54)71)46(75)68-40(27-43(55)72)49(78)66-37(10-6-24-62-53(59)60)51(80)69-29-82-28-41(69)50(79)64-35(45(56)74)9-5-23-61-52(57)58/h2-4,7-8,11-14,16-19,35-41,70H,5-6,9-10,15,20-29H2,1H3,(H2,54,71)(H2,55,72)(H2,56,74)(H,63,73)(H,64,79)(H,65,77)(H,66,78)(H,67,76)(H,68,75)(H4,57,58,61)(H4,59,60,62)/t35-,36-,37-,38+,39-,40-,41-/m0/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Montpellier Curated by ChEMBL					Assay Description Displacement of [125I]OH-Phpa-LVA from human V1A receptor expressed in CHO cells after 4 hrs by gamma counter analysis				J Med Chem 61: 10173-10184 (2018) Article DOI: 10.1021/acs.jmedchem.8b01320 BindingDB Entry DOI: 10.7270/Q2J105V6
					More data for this Ligand-Target Pair
Vasopressin V1a receptor (Homo sapiens (Human))	BDBM50469541 (CHEMBL4289837) Show SMILES [#6]-[#8]-c1ccc(-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6]-[#6]-c2ccc(-[#8])cc2)-[#6](=O)-[#7]-[#6@@H](-[#6]-c2ccccc2)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=[#7])-[#6](=O)-[#7]-2-[#6][Se;v2][#6]-[#6@H]-2-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=[#7])-[#6](-[#7])=O)cc1 |r| Show InChI InChI=1S/C53H74N16O12Se/c1-81-34-18-13-32(14-19-34)26-38(63-44(73)22-15-30-11-16-33(70)17-12-30)47(76)67-39(25-31-7-3-2-4-8-31)48(77)65-36(20-21-42(54)71)46(75)68-40(27-43(55)72)49(78)66-37(10-6-24-62-53(59)60)51(80)69-29-82-28-41(69)50(79)64-35(45(56)74)9-5-23-61-52(57)58/h2-4,7-8,11-14,16-19,35-41,70H,5-6,9-10,15,20-29H2,1H3,(H2,54,71)(H2,55,72)(H2,56,74)(H,63,73)(H,64,79)(H,65,77)(H,66,78)(H,67,76)(H,68,75)(H4,57,58,61)(H4,59,60,62)/t35-,36-,37-,38+,39-,40-,41-/m0/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Montpellier Curated by ChEMBL					Assay Description Displacement of [Sez6]-HO-Phpa-LVA from human V1A receptor expressed in CHO cells after 4 hrs by RP-LC-ICPMS analysis				J Med Chem 61: 10173-10184 (2018) Article DOI: 10.1021/acs.jmedchem.8b01320 BindingDB Entry DOI: 10.7270/Q2J105V6
					More data for this Ligand-Target Pair
Vasopressin V1a receptor (Homo sapiens (Human))	BDBM50469541 (CHEMBL4289837) Show SMILES [#6]-[#8]-c1ccc(-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6]-[#6]-c2ccc(-[#8])cc2)-[#6](=O)-[#7]-[#6@@H](-[#6]-c2ccccc2)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=[#7])-[#6](=O)-[#7]-2-[#6][Se;v2][#6]-[#6@H]-2-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=[#7])-[#6](-[#7])=O)cc1 |r| Show InChI InChI=1S/C53H74N16O12Se/c1-81-34-18-13-32(14-19-34)26-38(63-44(73)22-15-30-11-16-33(70)17-12-30)47(76)67-39(25-31-7-3-2-4-8-31)48(77)65-36(20-21-42(54)71)46(75)68-40(27-43(55)72)49(78)66-37(10-6-24-62-53(59)60)51(80)69-29-82-28-41(69)50(79)64-35(45(56)74)9-5-23-61-52(57)58/h2-4,7-8,11-14,16-19,35-41,70H,5-6,9-10,15,20-29H2,1H3,(H2,54,71)(H2,55,72)(H2,56,74)(H,63,73)(H,64,79)(H,65,77)(H,66,78)(H,67,76)(H,68,75)(H4,57,58,61)(H4,59,60,62)/t35-,36-,37-,38+,39-,40-,41-/m0/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	0.450	n/a	n/a	n/a	n/a	n/a
University of Montpellier Curated by ChEMBL					Assay Description Binding affinity to human V1A receptor expressed in CHO cells after 4 hrs by RP-LC-ICPMS analysis				J Med Chem 61: 10173-10184 (2018) Article DOI: 10.1021/acs.jmedchem.8b01320 BindingDB Entry DOI: 10.7270/Q2J105V6
					More data for this Ligand-Target Pair