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BDBM50342028 2-((S)-6-amino-2-((S)-1-((4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-13-benzyl-16-(4-hydroxybenzyl)-10-isobutyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carbonyl)pyrrolidine-2-carboxamido)hexanamido)acetic acid::CHEMBL1765663

SMILES: CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(O)=O

InChI Key: InChIKey=SHVQHDKBUNJSTP-PEAOEFARSA-N

Data: 4 KI  1 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 = 50342028   
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
Vasopressin V1b receptor


(Homo sapiens (Human))
BDBM50342028
PNG
(2-((S)-6-amino-2-((S)-1-((4R,7S,10S,13S,16S)-7-(2-...)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(O)=O
Show InChI InChI=1S/C47H66N10O12S2/c1-27(2)21-32-42(64)55-35(24-38(49)59)45(67)56-36(47(69)57-19-8-12-37(57)46(68)52-31(11-6-7-18-48)41(63)50-25-40(61)62)26-71-70-20-17-39(60)51-33(23-29-13-15-30(58)16-14-29)43(65)54-34(44(66)53-32)22-28-9-4-3-5-10-28/h3-5,9-10,13-16,27,31-37,58H,6-8,11-12,17-26,48H2,1-2H3,(H2,49,59)(H,50,63)(H,51,60)(H,52,68)(H,53,66)(H,54,65)(H,55,64)(H,56,67)(H,61,62)/t31-,32-,33-,34-,35-,36-,37-/m0/s1
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PubMed
0.520n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Displacement of [3H]AVP from human vasopressin V1b receptor expressed CHO cells after 60 mins


J Med Chem 54: 2864-77 (2011)


Article DOI: 10.1021/jm1016208
BindingDB Entry DOI: 10.7270/Q23B60GJ
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50342028
PNG
(2-((S)-6-amino-2-((S)-1-((4R,7S,10S,13S,16S)-7-(2-...)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(O)=O
Show InChI InChI=1S/C47H66N10O12S2/c1-27(2)21-32-42(64)55-35(24-38(49)59)45(67)56-36(47(69)57-19-8-12-37(57)46(68)52-31(11-6-7-18-48)41(63)50-25-40(61)62)26-71-70-20-17-39(60)51-33(23-29-13-15-30(58)16-14-29)43(65)54-34(44(66)53-32)22-28-9-4-3-5-10-28/h3-5,9-10,13-16,27,31-37,58H,6-8,11-12,17-26,48H2,1-2H3,(H2,49,59)(H,50,63)(H,51,60)(H,52,68)(H,53,66)(H,54,65)(H,55,64)(H,56,67)(H,61,62)/t31-,32-,33-,34-,35-,36-,37-/m0/s1
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Article
PubMed
29n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Displacement of [3H]AVP from human oxytocin receptor expressed CHO cells after 60 mins


J Med Chem 54: 2864-77 (2011)


Article DOI: 10.1021/jm1016208
BindingDB Entry DOI: 10.7270/Q23B60GJ
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50342028
PNG
(2-((S)-6-amino-2-((S)-1-((4R,7S,10S,13S,16S)-7-(2-...)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(O)=O
Show InChI InChI=1S/C47H66N10O12S2/c1-27(2)21-32-42(64)55-35(24-38(49)59)45(67)56-36(47(69)57-19-8-12-37(57)46(68)52-31(11-6-7-18-48)41(63)50-25-40(61)62)26-71-70-20-17-39(60)51-33(23-29-13-15-30(58)16-14-29)43(65)54-34(44(66)53-32)22-28-9-4-3-5-10-28/h3-5,9-10,13-16,27,31-37,58H,6-8,11-12,17-26,48H2,1-2H3,(H2,49,59)(H,50,63)(H,51,60)(H,52,68)(H,53,66)(H,54,65)(H,55,64)(H,56,67)(H,61,62)/t31-,32-,33-,34-,35-,36-,37-/m0/s1
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PubMed
69n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Displacement of [3H]AVP from human vasopressin V1a receptor expressed CHO cells after 60 mins


J Med Chem 54: 2864-77 (2011)


Article DOI: 10.1021/jm1016208
BindingDB Entry DOI: 10.7270/Q23B60GJ
More data for this
Ligand-Target Pair
Vasopressin V2 receptor (V2)


(Homo sapiens (Human))
BDBM50342028
PNG
(2-((S)-6-amino-2-((S)-1-((4R,7S,10S,13S,16S)-7-(2-...)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(O)=O
Show InChI InChI=1S/C47H66N10O12S2/c1-27(2)21-32-42(64)55-35(24-38(49)59)45(67)56-36(47(69)57-19-8-12-37(57)46(68)52-31(11-6-7-18-48)41(63)50-25-40(61)62)26-71-70-20-17-39(60)51-33(23-29-13-15-30(58)16-14-29)43(65)54-34(44(66)53-32)22-28-9-4-3-5-10-28/h3-5,9-10,13-16,27,31-37,58H,6-8,11-12,17-26,48H2,1-2H3,(H2,49,59)(H,50,63)(H,51,60)(H,52,68)(H,53,66)(H,54,65)(H,55,64)(H,56,67)(H,61,62)/t31-,32-,33-,34-,35-,36-,37-/m0/s1
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PubMed
6.71E+3n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Displacement of [3H]AVP from human vasopressin V2 receptor expressed CHO cells after 60 mins


J Med Chem 54: 2864-77 (2011)


Article DOI: 10.1021/jm1016208
BindingDB Entry DOI: 10.7270/Q23B60GJ
More data for this
Ligand-Target Pair
Vasopressin V1b receptor


(Homo sapiens (Human))
BDBM50342028
PNG
(2-((S)-6-amino-2-((S)-1-((4R,7S,10S,13S,16S)-7-(2-...)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(O)=O
Show InChI InChI=1S/C47H66N10O12S2/c1-27(2)21-32-42(64)55-35(24-38(49)59)45(67)56-36(47(69)57-19-8-12-37(57)46(68)52-31(11-6-7-18-48)41(63)50-25-40(61)62)26-71-70-20-17-39(60)51-33(23-29-13-15-30(58)16-14-29)43(65)54-34(44(66)53-32)22-28-9-4-3-5-10-28/h3-5,9-10,13-16,27,31-37,58H,6-8,11-12,17-26,48H2,1-2H3,(H2,49,59)(H,50,63)(H,51,60)(H,52,68)(H,53,66)(H,54,65)(H,55,64)(H,56,67)(H,61,62)/t31-,32-,33-,34-,35-,36-,37-/m0/s1
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n/an/an/an/a 1.5n/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Agonist activity at human vasopressin V1b receptor expressed CHO cells assessed as induction of phospholipase C activity after 15 mins by inositol ph...


J Med Chem 54: 2864-77 (2011)


Article DOI: 10.1021/jm1016208
BindingDB Entry DOI: 10.7270/Q23B60GJ
More data for this
Ligand-Target Pair