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BDBM50044763 CHEMBL3353946

SMILES: [H][C@]1(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc1cccc(C)c1)[C@@H](C)CC

InChI Key: InChIKey=XISUPLHQRSZXIY-OTQBRQNKSA-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 = 50044763   
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)
BDBM50044763
PNG
(CHEMBL3353946)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc1cccc(C)c1
Show InChI InChI=1S/C48H69N11O12S2/c1-6-28(5)42-47(70)55-32(14-15-37(49)61)44(67)56-35(21-38(50)62)45(68)57-36(25-73-72-17-16-40(64)53-34(46(69)58-42)20-29-10-12-31(60)13-11-29)48(71)59(23-30-9-7-8-27(4)19-30)24-41(65)54-33(18-26(2)3)43(66)52-22-39(51)63/h7-13,19,26,28,32-36,42,60H,6,14-18,20-25H2,1-5H3,(H2,49,61)(H2,50,62)(H2,51,63)(H,52,66)(H,53,64)(H,54,65)(H,55,70)(H,56,67)(H,57,68)(H,58,69)/t28-,32-,33-,34-,35-,36-,42-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 0.0100n/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))
BDBM50044763
PNG
(CHEMBL3353946)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc1cccc(C)c1
Show InChI InChI=1S/C48H69N11O12S2/c1-6-28(5)42-47(70)55-32(14-15-37(49)61)44(67)56-35(21-38(50)62)45(68)57-36(25-73-72-17-16-40(64)53-34(46(69)58-42)20-29-10-12-31(60)13-11-29)48(71)59(23-30-9-7-8-27(4)19-30)24-41(65)54-33(18-26(2)3)43(66)52-22-39(51)63/h7-13,19,26,28,32-36,42,60H,6,14-18,20-25H2,1-5H3,(H2,49,61)(H2,50,62)(H2,51,63)(H,52,66)(H,53,64)(H,54,65)(H,55,70)(H,56,67)(H,57,68)(H,58,69)/t28-,32-,33-,34-,35-,36-,42-/m0/s1
UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 30n/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 V1b receptor


(Homo sapiens (Human))
BDBM50044763
PNG
(CHEMBL3353946)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc1cccc(C)c1
Show InChI InChI=1S/C48H69N11O12S2/c1-6-28(5)42-47(70)55-32(14-15-37(49)61)44(67)56-35(21-38(50)62)45(68)57-36(25-73-72-17-16-40(64)53-34(46(69)58-42)20-29-10-12-31(60)13-11-29)48(71)59(23-30-9-7-8-27(4)19-30)24-41(65)54-33(18-26(2)3)43(66)52-22-39(51)63/h7-13,19,26,28,32-36,42,60H,6,14-18,20-25H2,1-5H3,(H2,49,61)(H2,50,62)(H2,51,63)(H,52,66)(H,53,64)(H,54,65)(H,55,70)(H,56,67)(H,57,68)(H,58,69)/t28-,32-,33-,34-,35-,36-,42-/m0/s1
UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 110n/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))
BDBM50044763
PNG
(CHEMBL3353946)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc1cccc(C)c1
Show InChI InChI=1S/C48H69N11O12S2/c1-6-28(5)42-47(70)55-32(14-15-37(49)61)44(67)56-35(21-38(50)62)45(68)57-36(25-73-72-17-16-40(64)53-34(46(69)58-42)20-29-10-12-31(60)13-11-29)48(71)59(23-30-9-7-8-27(4)19-30)24-41(65)54-33(18-26(2)3)43(66)52-22-39(51)63/h7-13,19,26,28,32-36,42,60H,6,14-18,20-25H2,1-5H3,(H2,49,61)(H2,50,62)(H2,51,63)(H,52,66)(H,53,64)(H,54,65)(H,55,70)(H,56,67)(H,57,68)(H,58,69)/t28-,32-,33-,34-,35-,36-,42-/m0/s1
UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.00E+4n/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
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50044763
PNG
(CHEMBL3353946)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc1cccc(C)c1
Show InChI InChI=1S/C48H69N11O12S2/c1-6-28(5)42-47(70)55-32(14-15-37(49)61)44(67)56-35(21-38(50)62)45(68)57-36(25-73-72-17-16-40(64)53-34(46(69)58-42)20-29-10-12-31(60)13-11-29)48(71)59(23-30-9-7-8-27(4)19-30)24-41(65)54-33(18-26(2)3)43(66)52-22-39(51)63/h7-13,19,26,28,32-36,42,60H,6,14-18,20-25H2,1-5H3,(H2,49,61)(H2,50,62)(H2,51,63)(H,52,66)(H,53,64)(H,54,65)(H,55,70)(H,56,67)(H,57,68)(H,58,69)/t28-,32-,33-,34-,35-,36-,42-/m0/s1
UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a>1.00E+4n/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