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BDBM50044780 CHEMBL3353935

SMILES: [H][C@]1(NC(=O)[C@H](Cc2ccc(OCC)cc2)NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1C[C@@H](O)C[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC

InChI Key: InChIKey=RMZLJLMGQDKPQE-RLXPKYQOSA-N

Data: 1 IC50  4 EC50

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 5 hits for monomerid = 50044780   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Oxytocin receptor


(HEK293)
BDBM50044780
PNG
(CHEMBL3353935)
Show SMILES CCOc1ccc(C[C@@H]2NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC2=O)[C@@H](C)CC)C(=O)N2C[C@@H](O)C[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)cc1
Show InChI InChI=1S/C46H71N11O13S/c1-6-25(5)39-45(68)52-29(14-15-35(47)59)41(64)53-32(20-36(48)60)42(65)55-33(23-71-16-8-9-38(62)51-31(43(66)56-39)18-26-10-12-28(13-11-26)70-7-2)46(69)57-22-27(58)19-34(57)44(67)54-30(17-24(3)4)40(63)50-21-37(49)61/h10-13,24-25,27,29-34,39,58H,6-9,14-23H2,1-5H3,(H2,47,59)(H2,48,60)(H2,49,61)(H,50,63)(H,51,62)(H,52,68)(H,53,64)(H,54,67)(H,55,65)(H,56,66)/t25-,27-,29-,30-,31-,32-,33-,34-,39-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/an/an/a 0.0600n/an/an/an/a



Ferring Research Institute Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hrs by firefly luciferase reporter gene assay


J Med Chem 57: 5306-17 (2014)


Article DOI: 10.1021/jm500365s
BindingDB Entry DOI: 10.7270/Q2WD426V
More data for this
Ligand-Target Pair
Vasopressin V2 receptor (V2)


(Homo sapiens (Human))
BDBM50044780
PNG
(CHEMBL3353935)
Show SMILES CCOc1ccc(C[C@@H]2NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC2=O)[C@@H](C)CC)C(=O)N2C[C@@H](O)C[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)cc1
Show InChI InChI=1S/C46H71N11O13S/c1-6-25(5)39-45(68)52-29(14-15-35(47)59)41(64)53-32(20-36(48)60)42(65)55-33(23-71-16-8-9-38(62)51-31(43(66)56-39)18-26-10-12-28(13-11-26)70-7-2)46(69)57-22-27(58)19-34(57)44(67)54-30(17-24(3)4)40(63)50-21-37(49)61/h10-13,24-25,27,29-34,39,58H,6-9,14-23H2,1-5H3,(H2,47,59)(H2,48,60)(H2,49,61)(H,50,63)(H,51,62)(H,52,68)(H,53,64)(H,54,67)(H,55,65)(H,56,66)/t25-,27-,29-,30-,31-,32-,33-,34-,39-/m0/s1
UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/an/an/a 40n/an/an/an/a



Ferring Research Institute Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human vasopressin V2 expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay


J Med Chem 57: 5306-17 (2014)


Article DOI: 10.1021/jm500365s
BindingDB Entry DOI: 10.7270/Q2WD426V
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50044780
PNG
(CHEMBL3353935)
Show SMILES CCOc1ccc(C[C@@H]2NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC2=O)[C@@H](C)CC)C(=O)N2C[C@@H](O)C[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)cc1
Show InChI InChI=1S/C46H71N11O13S/c1-6-25(5)39-45(68)52-29(14-15-35(47)59)41(64)53-32(20-36(48)60)42(65)55-33(23-71-16-8-9-38(62)51-31(43(66)56-39)18-26-10-12-28(13-11-26)70-7-2)46(69)57-22-27(58)19-34(57)44(67)54-30(17-24(3)4)40(63)50-21-37(49)61/h10-13,24-25,27,29-34,39,58H,6-9,14-23H2,1-5H3,(H2,47,59)(H2,48,60)(H2,49,61)(H,50,63)(H,51,62)(H,52,68)(H,53,64)(H,54,67)(H,55,65)(H,56,66)/t25-,27-,29-,30-,31-,32-,33-,34-,39-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/an/an/a>1.00E+3n/an/an/an/a



Ferring Research Institute Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human vasopressin V1a expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay


J Med Chem 57: 5306-17 (2014)


Article DOI: 10.1021/jm500365s
BindingDB Entry DOI: 10.7270/Q2WD426V
More data for this
Ligand-Target Pair
Vasopressin V1b receptor


(Homo sapiens (Human))
BDBM50044780
PNG
(CHEMBL3353935)
Show SMILES CCOc1ccc(C[C@@H]2NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC2=O)[C@@H](C)CC)C(=O)N2C[C@@H](O)C[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)cc1
Show InChI InChI=1S/C46H71N11O13S/c1-6-25(5)39-45(68)52-29(14-15-35(47)59)41(64)53-32(20-36(48)60)42(65)55-33(23-71-16-8-9-38(62)51-31(43(66)56-39)18-26-10-12-28(13-11-26)70-7-2)46(69)57-22-27(58)19-34(57)44(67)54-30(17-24(3)4)40(63)50-21-37(49)61/h10-13,24-25,27,29-34,39,58H,6-9,14-23H2,1-5H3,(H2,47,59)(H2,48,60)(H2,49,61)(H,50,63)(H,51,62)(H,52,68)(H,53,64)(H,54,67)(H,55,65)(H,56,66)/t25-,27-,29-,30-,31-,32-,33-,34-,39-/m0/s1
UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/an/an/a 1.10E+3n/an/an/an/a



Ferring Research Institute Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human vasopressin V1b expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay


J Med Chem 57: 5306-17 (2014)


Article DOI: 10.1021/jm500365s
BindingDB Entry DOI: 10.7270/Q2WD426V
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50044780
PNG
(CHEMBL3353935)
Show SMILES CCOc1ccc(C[C@@H]2NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC2=O)[C@@H](C)CC)C(=O)N2C[C@@H](O)C[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)cc1
Show InChI InChI=1S/C46H71N11O13S/c1-6-25(5)39-45(68)52-29(14-15-35(47)59)41(64)53-32(20-36(48)60)42(65)55-33(23-71-16-8-9-38(62)51-31(43(66)56-39)18-26-10-12-28(13-11-26)70-7-2)46(69)57-22-27(58)19-34(57)44(67)54-30(17-24(3)4)40(63)50-21-37(49)61/h10-13,24-25,27,29-34,39,58H,6-9,14-23H2,1-5H3,(H2,47,59)(H2,48,60)(H2,49,61)(H,50,63)(H,51,62)(H,52,68)(H,53,64)(H,54,67)(H,55,65)(H,56,66)/t25-,27-,29-,30-,31-,32-,33-,34-,39-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 17n/an/an/an/an/an/a



Ferring Research Institute Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human vasopressin V1a expressed in AVP-stimulated HEK293 cells after 5 hrs by firefly luciferase reporter gene assay


J Med Chem 57: 5306-17 (2014)


Article DOI: 10.1021/jm500365s
BindingDB Entry DOI: 10.7270/Q2WD426V
More data for this
Ligand-Target Pair