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4 similar compounds to monomer 50332723

Compile data set for download or QSAR
Wt: 1227.4
BDBM50129422
Wt: 574.6
BDBM50089023
Wt: 574.6
BDBM50089024
Wt: 976.1
BDBM50332726

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 8 hits for monomerid = 50129422,50089023,50089024,50332726   
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)
BDBM50332726
PNG
(CHEMBL1630530 | Lanthionine Oxytocin)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C(N)CSCC(NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(O)=O
Show InChI InChI=1S/C43H65N11O13S/c1-5-22(4)35-42(66)48-26(12-13-32(45)56)38(62)50-29(17-33(46)57)39(63)52-30(20-68-19-25(44)36(60)49-28(40(64)53-35)16-23-8-10-24(55)11-9-23)43(67)54-14-6-7-31(54)41(65)51-27(15-21(2)3)37(61)47-18-34(58)59/h8-11,21-22,25-31,35,55H,5-7,12-20,44H2,1-4H3,(H2,45,56)(H2,46,57)(H,47,61)(H,48,66)(H,49,60)(H,50,62)(H,51,65)(H,52,63)(H,53,64)(H,58,59)/t22-,25?,26-,27-,28-,29-,30?,31-,35-/m0/s1
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PubMed
856n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Displacement of [3H]OT from oxytocin receptor expressed in COS1 cells


J Med Chem 53: 8585-96 (2010)


Article DOI: 10.1021/jm100989w
BindingDB Entry DOI: 10.7270/Q2CC10X9
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50332726
PNG
(CHEMBL1630530 | Lanthionine Oxytocin)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C(N)CSCC(NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(O)=O
Show InChI InChI=1S/C43H65N11O13S/c1-5-22(4)35-42(66)48-26(12-13-32(45)56)38(62)50-29(17-33(46)57)39(63)52-30(20-68-19-25(44)36(60)49-28(40(64)53-35)16-23-8-10-24(55)11-9-23)43(67)54-14-6-7-31(54)41(65)51-27(15-21(2)3)37(61)47-18-34(58)59/h8-11,21-22,25-31,35,55H,5-7,12-20,44H2,1-4H3,(H2,45,56)(H2,46,57)(H,47,61)(H,48,66)(H,49,60)(H,50,62)(H,51,65)(H,52,63)(H,53,64)(H,58,59)/t22-,25?,26-,27-,28-,29-,30?,31-,35-/m0/s1
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1.55E+3n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Displacement of [3H]OT from oxytocin receptor expressed in COS1 cells


J Med Chem 53: 8585-96 (2010)


Article DOI: 10.1021/jm100989w
BindingDB Entry DOI: 10.7270/Q2CC10X9
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(Homo sapiens (Human))
BDBM50089024
PNG
((8R,13S)-13-{[1-Acetyl-3-(4-hydroxy-phenyl)-pyrrol...)
Show SMILES CC(=O)N1CCC(C1C(=O)N[C@H]1CCSC[C@H](NC(=O)C2(CCCC2)CCNC1=O)C(O)=O)c1ccc(O)cc1
Show InChI InChI=1S/C28H38N4O7S/c1-17(33)32-14-8-20(18-4-6-19(34)7-5-18)23(32)25(36)30-21-9-15-40-16-22(26(37)38)31-27(39)28(10-2-3-11-28)12-13-29-24(21)35/h4-7,20-23,34H,2-3,8-16H2,1H3,(H,29,35)(H,30,36)(H,31,39)(H,37,38)/t20?,21-,22-,23?/m0/s1
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Article
PubMed
n/an/a 2.70n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Compound was evaluated for VCAM-VLA-4 antagonistic activity using solid phase assay


Bioorg Med Chem Lett 10: 1167-9 (2000)


Article DOI: 10.1016/s0960-894x(00)00175-x
BindingDB Entry DOI: 10.7270/Q2V1241K
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50332726
PNG
(CHEMBL1630530 | Lanthionine Oxytocin)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C(N)CSCC(NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(O)=O
Show InChI InChI=1S/C43H65N11O13S/c1-5-22(4)35-42(66)48-26(12-13-32(45)56)38(62)50-29(17-33(46)57)39(63)52-30(20-68-19-25(44)36(60)49-28(40(64)53-35)16-23-8-10-24(55)11-9-23)43(67)54-14-6-7-31(54)41(65)51-27(15-21(2)3)37(61)47-18-34(58)59/h8-11,21-22,25-31,35,55H,5-7,12-20,44H2,1-4H3,(H2,45,56)(H2,46,57)(H,47,61)(H,48,66)(H,49,60)(H,50,62)(H,51,65)(H,52,63)(H,53,64)(H,58,59)/t22-,25?,26-,27-,28-,29-,30?,31-,35-/m0/s1
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n/an/an/an/a>1.00E+5n/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Activity at oxytocin receptor expressed in COS1 cells assessed as IP-one generation by HTRF assay


J Med Chem 53: 8585-96 (2010)


Article DOI: 10.1021/jm100989w
BindingDB Entry DOI: 10.7270/Q2CC10X9
More data for this
Ligand-Target Pair
Grb2-SH2


(Homo sapiens (Human))
BDBM50129422
PNG
(CHEMBL2369460 | cyclic ((N-AC)Glu Leu Tyr Glu Asn ...)
Show SMILES CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)CSC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O)C(N)=O)C(C)C
Show InChI InChI=1S/C55H78N12O16S2/c1-28(2)21-36-50(78)64-39(23-31-10-14-33(69)15-11-31)55(83)67-19-6-7-41(67)53(81)63-38(24-42(56)70)52(80)66-46(29(3)4)54(82)58-25-43(71)59-35(18-20-84-5)49(77)62-37(22-30-8-12-32(68)13-9-30)51(79)65-40(47(57)75)26-85-27-44(72)60-34(48(76)61-36)16-17-45(73)74/h8-15,28-29,34-41,46,68-69H,6-7,16-27H2,1-5H3,(H2,56,70)(H2,57,75)(H,58,82)(H,59,71)(H,60,72)(H,61,76)(H,62,77)(H,63,81)(H,64,78)(H,65,79)(H,66,80)(H,73,74)/t34-,35-,36-,37-,38-,39-,40-,41-,46-/m0/s1
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n/an/a 7.83E+3n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Binding affinity against Growth factor receptor bound protein 2 using ELISA assay


Bioorg Med Chem Lett 13: 2173-7 (2003)


Article DOI: 10.1016/s0960-894x(03)00385-8
BindingDB Entry DOI: 10.7270/Q25Q4VGJ
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50089024
PNG
((8R,13S)-13-{[1-Acetyl-3-(4-hydroxy-phenyl)-pyrrol...)
Show SMILES CC(=O)N1CCC(C1C(=O)N[C@H]1CCSC[C@H](NC(=O)C2(CCCC2)CCNC1=O)C(O)=O)c1ccc(O)cc1
Show InChI InChI=1S/C28H38N4O7S/c1-17(33)32-14-8-20(18-4-6-19(34)7-5-18)23(32)25(36)30-21-9-15-40-16-22(26(37)38)31-27(39)28(10-2-3-11-28)12-13-29-24(21)35/h4-7,20-23,34H,2-3,8-16H2,1H3,(H,29,35)(H,30,36)(H,31,39)(H,37,38)/t20?,21-,22-,23?/m0/s1
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Article
PubMed
n/an/a 220n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Compound was evaluated for VCAM-VLA-4 antagonistic activity using Ramos cell assay


Bioorg Med Chem Lett 10: 1167-9 (2000)


Article DOI: 10.1016/s0960-894x(00)00175-x
BindingDB Entry DOI: 10.7270/Q2V1241K
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50089023
PNG
((8S,13R)-13-{[1-Acetyl-3-(4-hydroxy-phenyl)-pyrrol...)
Show SMILES CC(=O)N1CCC(C1C(=O)N[C@H]1CSCC[C@H](NC(=O)C2(CCCC2)CCNC1=O)C(O)=O)c1ccc(O)cc1
Show InChI InChI=1S/C28H38N4O7S/c1-17(33)32-14-8-20(18-4-6-19(34)7-5-18)23(32)25(36)30-22-16-40-15-9-21(26(37)38)31-27(39)28(10-2-3-11-28)12-13-29-24(22)35/h4-7,20-23,34H,2-3,8-16H2,1H3,(H,29,35)(H,30,36)(H,31,39)(H,37,38)/t20?,21-,22-,23?/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
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PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 20n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Compound was evaluated for VCAM-VLA-4 antagonistic activity using Ramos cell assay


Bioorg Med Chem Lett 10: 1167-9 (2000)


Article DOI: 10.1016/s0960-894x(00)00175-x
BindingDB Entry DOI: 10.7270/Q2V1241K
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(Homo sapiens (Human))
BDBM50089023
PNG
((8S,13R)-13-{[1-Acetyl-3-(4-hydroxy-phenyl)-pyrrol...)
Show SMILES CC(=O)N1CCC(C1C(=O)N[C@H]1CSCC[C@H](NC(=O)C2(CCCC2)CCNC1=O)C(O)=O)c1ccc(O)cc1
Show InChI InChI=1S/C28H38N4O7S/c1-17(33)32-14-8-20(18-4-6-19(34)7-5-18)23(32)25(36)30-22-16-40-15-9-21(26(37)38)31-27(39)28(10-2-3-11-28)12-13-29-24(22)35/h4-7,20-23,34H,2-3,8-16H2,1H3,(H,29,35)(H,30,36)(H,31,39)(H,37,38)/t20?,21-,22-,23?/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
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Article
PubMed
n/an/a 0.5n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Compound was evaluated for VCAM-VLA-4 antagonistic activity using Ramos cell assay


Bioorg Med Chem Lett 10: 1167-9 (2000)


Article DOI: 10.1016/s0960-894x(00)00175-x
BindingDB Entry DOI: 10.7270/Q2V1241K
More data for this
Ligand-Target Pair