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Compile Data Set for Download or QSAR

Found 40 hits Enz. Inhib. hit(s) with Target = 'Breast cancer type 1 susceptibility protein' AND taxid = 9606   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Breast cancer type 1 susceptibility protein


(Homo sapiens)
BDBM50380359
PNG
(CHEMBL2017822)
Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](COP(O)(O)=O)NC(=O)C\C=C\c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C32H41N4O10P/c1-21(2)28(30(39)34-24(32(41)42)19-23-13-7-4-8-14-23)35-29(38)26-16-10-18-36(26)31(40)25(20-46-47(43,44)45)33-27(37)17-9-15-22-11-5-3-6-12-22/h3-9,11-15,21,24-26,28H,10,16-20H2,1-2H3,(H,33,37)(H,34,39)(H,35,38)(H,41,42)(H2,43,44,45)/b15-9+/t24-,25-,26-,28-/m0/s1
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Article
40n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BRCT domain of His-tagged BRCA1 after 1 min by competitive fluorescence polarization assay


Citation and Details
More data for this
Ligand-Target Pair
Breast cancer type 1 susceptibility protein


(Homo sapiens)
BDBM50380358
PNG
(CHEMBL2017821)
Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](COP(O)(O)=O)NC(=O)c1cccc(c1)-c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C35H41N4O10P/c1-22(2)30(33(42)36-27(35(44)45)19-23-11-5-3-6-12-23)38-32(41)29-17-10-18-39(29)34(43)28(21-49-50(46,47)48)37-31(40)26-16-9-15-25(20-26)24-13-7-4-8-14-24/h3-9,11-16,20,22,27-30H,10,17-19,21H2,1-2H3,(H,36,42)(H,37,40)(H,38,41)(H,44,45)(H2,46,47,48)/t27-,28-,29-,30-/m0/s1
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80n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BRCT domain of His-tagged BRCA1 after 1 min by competitive fluorescence polarization assay


Citation and Details
More data for this
Ligand-Target Pair
Breast cancer type 1 susceptibility protein


(Homo sapiens)
BDBM50380353
PNG
(CHEMBL2017816)
Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](COP(O)(O)=O)NC(=O)CCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C31H41N4O10P/c1-20(2)27(29(38)33-23(31(40)41)18-22-12-7-4-8-13-22)34-28(37)25-14-9-17-35(25)30(39)24(19-45-46(42,43)44)32-26(36)16-15-21-10-5-3-6-11-21/h3-8,10-13,20,23-25,27H,9,14-19H2,1-2H3,(H,32,36)(H,33,38)(H,34,37)(H,40,41)(H2,42,43,44)/t23-,24-,25-,27-/m0/s1
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100n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BRCT domain of His-tagged BRCA1 after 1 min by competitive fluorescence polarization assay


Citation and Details
More data for this
Ligand-Target Pair
Breast cancer type 1 susceptibility protein


(Homo sapiens)
BDBM50380352
PNG
(CHEMBL2017815)
Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](COP(O)(O)=O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C37H46N5O11P/c1-22(2)32(35(46)39-29(37(48)49)19-24-10-5-4-6-11-24)41-34(45)31-14-9-17-42(31)36(47)30(21-53-54(50,51)52)40-33(44)28(38-23(3)43)20-25-15-16-26-12-7-8-13-27(26)18-25/h4-8,10-13,15-16,18,22,28-32H,9,14,17,19-21H2,1-3H3,(H,38,43)(H,39,46)(H,40,44)(H,41,45)(H,48,49)(H2,50,51,52)/t28-,29-,30-,31-,32-/m0/s1
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130n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BRCT domain of His-tagged BRCA1 after 1 min by competitive fluorescence polarization assay


Citation and Details
More data for this
Ligand-Target Pair
Breast cancer type 1 susceptibility protein


(Homo sapiens)
BDBM50345641
PNG
((S)-2-((S)-2-((S)-1-((S)-2-acetamido-3-(phosphonoo...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](COP(O)(O)=O)NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C24H35N4O10P/c1-14(2)20(22(31)26-17(24(33)34)12-16-8-5-4-6-9-16)27-21(30)19-10-7-11-28(19)23(32)18(25-15(3)29)13-38-39(35,36)37/h4-6,8-9,14,17-20H,7,10-13H2,1-3H3,(H,25,29)(H,26,31)(H,27,30)(H,33,34)(H2,35,36,37)/t17-,18-,19-,20-/m0/s1
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200n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BRCT domain of His-tagged BRCA1 after 1 min by competitive fluorescence polarization assay


Citation and Details
More data for this
Ligand-Target Pair
Breast cancer type 1 susceptibility protein


(Homo sapiens)
BDBM50345640
PNG
((S)-2-((2S,3R)-2-((S)-1-((S)-2-acetamido-3-(phosph...)
Show SMILES C[C@@H](O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](COP(O)(O)=O)NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C23H33N4O11P/c1-13(28)19(21(31)25-16(23(33)34)11-15-7-4-3-5-8-15)26-20(30)18-9-6-10-27(18)22(32)17(24-14(2)29)12-38-39(35,36)37/h3-5,7-8,13,16-19,28H,6,9-12H2,1-2H3,(H,24,29)(H,25,31)(H,26,30)(H,33,34)(H2,35,36,37)/t13-,16+,17+,18+,19+/m1/s1
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270n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BRCT domain of His-tagged BRCA1 after 1 min by competitive fluorescence polarization assay


Citation and Details
More data for this
Ligand-Target Pair
Breast cancer type 1 susceptibility protein


(Homo sapiens)
BDBM50380354
PNG
(CHEMBL2017817)
Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](COP(O)(O)=O)NC(=O)CCCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C32H43N4O10P/c1-21(2)28(30(39)34-24(32(41)42)19-23-13-7-4-8-14-23)35-29(38)26-16-10-18-36(26)31(40)25(20-46-47(43,44)45)33-27(37)17-9-15-22-11-5-3-6-12-22/h3-8,11-14,21,24-26,28H,9-10,15-20H2,1-2H3,(H,33,37)(H,34,39)(H,35,38)(H,41,42)(H2,43,44,45)/t24-,25-,26-,28-/m0/s1
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500n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BRCT domain of His-tagged BRCA1 after 1 min by competitive fluorescence polarization assay


Citation and Details
More data for this
Ligand-Target Pair
Breast cancer type 1 susceptibility protein


(Homo sapiens)
BDBM50380351
PNG
(CHEMBL2017814)
Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](COP(O)(O)=O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C37H47N6O10P/c1-22(2)32(36(48)40-28(33(38)45)19-24-10-5-4-6-11-24)42-35(47)31-14-9-17-43(31)37(49)30(21-53-54(50,51)52)41-34(46)29(39-23(3)44)20-25-15-16-26-12-7-8-13-27(26)18-25/h4-8,10-13,15-16,18,22,28-32H,9,14,17,19-21H2,1-3H3,(H2,38,45)(H,39,44)(H,40,48)(H,41,46)(H,42,47)(H2,50,51,52)/t28-,29-,30-,31-,32-/m0/s1
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540n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BRCT domain of His-tagged BRCA1 after 1 min by competitive fluorescence polarization assay


Citation and Details
More data for this
Ligand-Target Pair
Breast cancer type 1 susceptibility protein


(Homo sapiens)
BDBM50380349
PNG
(CHEMBL2017812)
Show SMILES C[C@@H](O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](COP(O)(O)=O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C36H45N6O11P/c1-21(43)31(35(48)39-27(32(37)45)18-23-9-4-3-5-10-23)41-34(47)30-13-8-16-42(30)36(49)29(20-53-54(50,51)52)40-33(46)28(38-22(2)44)19-24-14-15-25-11-6-7-12-26(25)17-24/h3-7,9-12,14-15,17,21,27-31,43H,8,13,16,18-20H2,1-2H3,(H2,37,45)(H,38,44)(H,39,48)(H,40,46)(H,41,47)(H2,50,51,52)/t21-,27+,28+,29+,30+,31+/m1/s1
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1.24E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BRCT domain of His-tagged BRCA1 after 1 min by competitive fluorescence polarization assay


Citation and Details
More data for this
Ligand-Target Pair
Breast cancer type 1 susceptibility protein


(Homo sapiens)
BDBM50345623
PNG
((S)-2-acetamido-3-((S)-2-((2S,3R)-1-((S)-1-amino-1...)
Show SMILES C[C@@H](O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](COP(O)(O)=O)NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C23H34N5O10P/c1-13(29)19(22(33)26-16(20(24)31)11-15-7-4-3-5-8-15)27-21(32)18-9-6-10-28(18)23(34)17(25-14(2)30)12-38-39(35,36)37/h3-5,7-8,13,16-19,29H,6,9-12H2,1-2H3,(H2,24,31)(H,25,30)(H,26,33)(H,27,32)(H2,35,36,37)/t13-,16+,17+,18+,19+/m1/s1
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1.85E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BRCT domain of His-tagged BRCA1 after 1 min by competitive fluorescence polarization assay


Citation and Details
More data for this
Ligand-Target Pair
Breast cancer type 1 susceptibility protein


(Homo sapiens)
BDBM50345629
PNG
((S)-2-acetamido-3-((S)-2-((S)-1-((S)-1-amino-1-oxo...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](COP(O)(O)=O)NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C24H36N5O9P/c1-14(2)20(23(33)27-17(21(25)31)12-16-8-5-4-6-9-16)28-22(32)19-10-7-11-29(19)24(34)18(26-15(3)30)13-38-39(35,36)37/h4-6,8-9,14,17-20H,7,10-13H2,1-3H3,(H2,25,31)(H,26,30)(H,27,33)(H,28,32)(H2,35,36,37)/t17-,18-,19-,20-/m0/s1
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1.96E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BRCT domain of His-tagged BRCA1 after 1 min by competitive fluorescence polarization assay


Citation and Details
More data for this
Ligand-Target Pair
Breast cancer type 1 susceptibility protein


(Homo sapiens)
BDBM50380357
PNG
(CHEMBL2017820)
Show SMILES COc1ccc(CCC(=O)N[C@@H](COP(O)(O)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)C(O)=O)cc1OC
Show InChI InChI=1S/C33H45N4O12P/c1-20(2)29(31(40)35-23(33(42)43)17-21-9-6-5-7-10-21)36-30(39)25-11-8-16-37(25)32(41)24(19-49-50(44,45)46)34-28(38)15-13-22-12-14-26(47-3)27(18-22)48-4/h5-7,9-10,12,14,18,20,23-25,29H,8,11,13,15-17,19H2,1-4H3,(H,34,38)(H,35,40)(H,36,39)(H,42,43)(H2,44,45,46)/t23-,24-,25-,29-/m0/s1
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4.04E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BRCT domain of His-tagged BRCA1 after 1 min by competitive fluorescence polarization assay


Citation and Details
More data for this
Ligand-Target Pair
Breast cancer type 1 susceptibility protein


(Homo sapiens)
BDBM50380355
PNG
(CHEMBL2017818)
Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](COP(O)(O)=O)NC(=O)CCCCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C33H45N4O10P/c1-22(2)29(31(40)35-25(33(42)43)20-24-15-7-4-8-16-24)36-30(39)27-17-11-19-37(27)32(41)26(21-47-48(44,45)46)34-28(38)18-10-9-14-23-12-5-3-6-13-23/h3-8,12-13,15-16,22,25-27,29H,9-11,14,17-21H2,1-2H3,(H,34,38)(H,35,40)(H,36,39)(H,42,43)(H2,44,45,46)/t25-,26-,27-,29-/m0/s1
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1.21E+4n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BRCT domain of His-tagged BRCA1 after 1 min by competitive fluorescence polarization assay


Citation and Details
More data for this
Ligand-Target Pair
Breast cancer type 1 susceptibility protein


(Homo sapiens)
BDBM50380356
PNG
(CHEMBL2017819)
Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](COP(O)(O)=O)NC(=O)Cc1cccc2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C34H41N4O10P/c1-21(2)30(32(41)36-26(34(43)44)18-22-10-4-3-5-11-22)37-31(40)28-16-9-17-38(28)33(42)27(20-48-49(45,46)47)35-29(39)19-24-14-8-13-23-12-6-7-15-25(23)24/h3-8,10-15,21,26-28,30H,9,16-20H2,1-2H3,(H,35,39)(H,36,41)(H,37,40)(H,43,44)(H2,45,46,47)/t26-,27-,28-,30-/m0/s1
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1.57E+4n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BRCT domain of His-tagged BRCA1 after 1 min by competitive fluorescence polarization assay


Citation and Details
More data for this
Ligand-Target Pair
Breast cancer type 1 susceptibility protein


(Homo sapiens)
BDBM50380350
PNG
(CHEMBL2017813)
Show SMILES C[C@@H](O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](COP(O)(O)=O)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C36H45N6O11P/c1-21(43)31(35(48)39-27(32(37)45)18-23-9-4-3-5-10-23)41-34(47)30-13-8-16-42(30)36(49)29(20-53-54(50,51)52)40-33(46)28(38-22(2)44)19-24-14-15-25-11-6-7-12-26(25)17-24/h3-7,9-12,14-15,17,21,27-31,43H,8,13,16,18-20H2,1-2H3,(H2,37,45)(H,38,44)(H,39,48)(H,40,46)(H,41,47)(H2,50,51,52)/t21-,27+,28-,29+,30+,31+/m1/s1
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1.94E+4n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BRCT domain of His-tagged BRCA1 after 1 min by competitive fluorescence polarization assay


Citation and Details
More data for this
Ligand-Target Pair
Breast cancer type 1 susceptibility protein


(Homo sapiens)
BDBM50221433
PNG
(1-(9,10,10-trioxo-9,10-dihydro-10lambda*6*-thioxan...)
Show SMILES NC(=O)C1CCN(CC1)c1ccc2C(=O)c3ccccc3S(=O)(=O)c2c1
Show InChI InChI=1S/C19H18N2O4S/c20-19(23)12-7-9-21(10-8-12)13-5-6-15-17(11-13)26(24,25)16-4-2-1-3-14(16)18(15)22/h1-6,11-12H,7-10H2,(H2,20,23)
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PubMed
3.00E+4n/an/an/an/an/an/an/an/a



University of Texas Medical Branch

Curated by ChEMBL


Assay Description
Inhibition of BRCA1 assessed as BRCT-BACH1 interaction


Citation and Details
More data for this
Ligand-Target Pair
Breast cancer type 1 susceptibility protein


(Homo sapiens)
BDBM50221434
PNG
(3-(4-benzyl-piperidin-1-yl)-10,10-dioxo-10H-10lamb...)
Show SMILES O=C1c2ccccc2S(=O)(=O)c2cc(ccc12)N1CCC(Cc2ccccc2)CC1
Show InChI InChI=1S/C25H23NO3S/c27-25-21-8-4-5-9-23(21)30(28,29)24-17-20(10-11-22(24)25)26-14-12-19(13-15-26)16-18-6-2-1-3-7-18/h1-11,17,19H,12-16H2
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3.80E+4n/an/an/an/an/an/an/an/a



University of Texas Medical Branch

Curated by ChEMBL


Assay Description
Inhibition of BRCA1 assessed as BRCT-BACH1 interaction


Citation and Details
More data for this
Ligand-Target Pair
Breast cancer type 1 susceptibility protein


(Homo sapiens)
BDBM50221432
PNG
(3-(4-methyl-piperidin-1-yl)-10,10-dioxo-10H-10lamb...)
Show SMILES CC1CCN(CC1)c1ccc2C(=O)c3ccccc3S(=O)(=O)c2c1
Show InChI InChI=1S/C19H19NO3S/c1-13-8-10-20(11-9-13)14-6-7-16-18(12-14)24(22,23)17-5-3-2-4-15(17)19(16)21/h2-7,12-13H,8-11H2,1H3
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3.90E+4n/an/an/an/an/an/an/an/a



University of Texas Medical Branch

Curated by ChEMBL


Assay Description
Inhibition of BRCA1 assessed as BRCT-BACH1 interaction


Citation and Details
More data for this
Ligand-Target Pair
Breast cancer type 1 susceptibility protein


(Homo sapiens)
BDBM50345640
PNG
((S)-2-((2S,3R)-2-((S)-1-((S)-2-acetamido-3-(phosph...)
Show SMILES C[C@@H](O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](COP(O)(O)=O)NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C23H33N4O11P/c1-13(28)19(21(31)25-16(23(33)34)11-15-7-4-3-5-8-15)26-20(30)18-9-6-10-27(18)22(32)17(24-14(2)29)12-38-39(35,36)37/h3-5,7-8,13,16-19,28H,6,9-12H2,1-2H3,(H,24,29)(H,25,31)(H,26,30)(H,33,34)(H2,35,36,37)/t13-,16+,17+,18+,19+/m1/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Inhibition of BRCA1 by fluorescence polarization assay


Citation and Details
More data for this
Ligand-Target Pair
Breast cancer type 1 susceptibility protein


(Homo sapiens)
BDBM50345641
PNG
((S)-2-((S)-2-((S)-1-((S)-2-acetamido-3-(phosphonoo...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](COP(O)(O)=O)NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C24H35N4O10P/c1-14(2)20(22(31)26-17(24(33)34)12-16-8-5-4-6-9-16)27-21(30)19-10-7-11-28(19)23(32)18(25-15(3)29)13-38-39(35,36)37/h4-6,8-9,14,17-20H,7,10-13H2,1-3H3,(H,25,29)(H,26,31)(H,27,30)(H,33,34)(H2,35,36,37)/t17-,18-,19-,20-/m0/s1
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n/an/a 1.60E+3n/an/an/an/an/an/a



University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Inhibition of BRCA1 by fluorescence polarization assay


Citation and Details
More data for this
Ligand-Target Pair
Breast cancer type 1 susceptibility protein


(Homo sapiens)
BDBM50345629
PNG
((S)-2-acetamido-3-((S)-2-((S)-1-((S)-1-amino-1-oxo...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](COP(O)(O)=O)NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C24H36N5O9P/c1-14(2)20(23(33)27-17(21(25)31)12-16-8-5-4-6-9-16)28-22(32)19-10-7-11-29(19)24(34)18(26-15(3)30)13-38-39(35,36)37/h4-6,8-9,14,17-20H,7,10-13H2,1-3H3,(H2,25,31)(H,26,30)(H,27,33)(H,28,32)(H2,35,36,37)/t17-,18-,19-,20-/m0/s1
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n/an/a 3.20E+3n/an/an/an/an/an/a



University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Inhibition of BRCA1 by fluorescence polarization assay


Citation and Details
More data for this
Ligand-Target Pair
Breast cancer type 1 susceptibility protein


(Homo sapiens)
BDBM50345623
PNG
((S)-2-acetamido-3-((S)-2-((2S,3R)-1-((S)-1-amino-1...)
Show SMILES C[C@@H](O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](COP(O)(O)=O)NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C23H34N5O10P/c1-13(29)19(22(33)26-16(20(24)31)11-15-7-4-3-5-8-15)27-21(32)18-9-6-10-28(18)23(34)17(25-14(2)30)12-38-39(35,36)37/h3-5,7-8,13,16-19,29H,6,9-12H2,1-2H3,(H2,24,31)(H,25,30)(H,26,33)(H,27,32)(H2,35,36,37)/t13-,16+,17+,18+,19+/m1/s1
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n/an/a 4.60E+3n/an/an/an/an/an/a



University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Inhibition of BRCA1 by fluorescence polarization assay


Citation and Details
More data for this
Ligand-Target Pair
Breast cancer type 1 susceptibility protein


(Homo sapiens)
BDBM50345631
PNG
((S)-2-acetamido-3-((S)-2-((2S,3S)-1-((S)-1-amino-1...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](COP(O)(O)=O)NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C25H38N5O9P/c1-4-15(2)21(24(34)28-18(22(26)32)13-17-9-6-5-7-10-17)29-23(33)20-11-8-12-30(20)25(35)19(27-16(3)31)14-39-40(36,37)38/h5-7,9-10,15,18-21H,4,8,11-14H2,1-3H3,(H2,26,32)(H,27,31)(H,28,34)(H,29,33)(H2,36,37,38)/t15-,18-,19-,20-,21-/m0/s1
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n/an/a 7.10E+3n/an/an/an/an/an/a



University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Inhibition of BRCA1 by fluorescence polarization assay


Citation and Details
More data for this
Ligand-Target Pair
Breast cancer type 1 susceptibility protein


(Homo sapiens)
BDBM50345639
PNG
((S)-2-amino-3-((S)-2-((2S,3R)-1-((S)-1-amino-1-oxo...)
Show SMILES C[C@@H](O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)COP(O)(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C21H32N5O9P/c1-12(27)17(20(30)24-15(18(23)28)10-13-6-3-2-4-7-13)25-19(29)16-8-5-9-26(16)21(31)14(22)11-35-36(32,33)34/h2-4,6-7,12,14-17,27H,5,8-11,22H2,1H3,(H2,23,28)(H,24,30)(H,25,29)(H2,32,33,34)/t12-,14+,15+,16+,17+/m1/s1
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n/an/a 1.08E+4n/an/an/an/an/an/a



University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Inhibition of BRCA1 by fluorescence polarization assay


Citation and Details
More data for this
Ligand-Target Pair
Breast cancer type 1 susceptibility protein


(Homo sapiens)
BDBM50345635
PNG
((S)-2-acetamido-3-((S)-2-((2S,3R)-1-((S)-1-amino-3...)
Show SMILES C[C@@H](O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](COP(O)(O)=O)NC(C)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
Show InChI InChI=1S/C23H34N5O11P/c1-12(29)19(22(34)26-16(20(24)32)10-14-5-7-15(31)8-6-14)27-21(33)18-4-3-9-28(18)23(35)17(25-13(2)30)11-39-40(36,37)38/h5-8,12,16-19,29,31H,3-4,9-11H2,1-2H3,(H2,24,32)(H,25,30)(H,26,34)(H,27,33)(H2,36,37,38)/t12-,16+,17+,18+,19+/m1/s1
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n/an/a 1.49E+4n/an/an/an/an/an/a



University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Inhibition of BRCA1 by fluorescence polarization assay


Citation and Details
More data for this
Ligand-Target Pair
Breast cancer type 1 susceptibility protein


(Homo sapiens)
BDBM50345627
PNG
((S)-2-acetamido-3-((S)-1-((2S,3R)-1-((S)-1-amino-1...)
Show SMILES C[C@@H](O)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](COP(O)(O)=O)NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C21H32N5O10P/c1-11(23-20(31)16(24-13(3)28)10-36-37(33,34)35)19(30)26-17(12(2)27)21(32)25-15(18(22)29)9-14-7-5-4-6-8-14/h4-8,11-12,15-17,27H,9-10H2,1-3H3,(H2,22,29)(H,23,31)(H,24,28)(H,25,32)(H,26,30)(H2,33,34,35)/t11-,12+,15-,16-,17-/m0/s1
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n/an/a 1.50E+4n/an/an/an/an/an/a



University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Inhibition of BRCA1 by fluorescence polarization assay


Citation and Details
More data for this
Ligand-Target Pair
Breast cancer type 1 susceptibility protein


(Homo sapiens)
BDBM50345633
PNG
((2S)-2-acetamido-3-((2S)-2-((2S,3R)-1-(1-amino-3-(...)
Show SMILES C[C@@H](O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](COP(O)(O)=O)NC(C)=O)C(=O)NC(Cc1ccc2ccccc2c1)C(N)=O
Show InChI InChI=1S/C27H36N5O10P/c1-15(33)23(26(37)30-20(24(28)35)13-17-9-10-18-6-3-4-7-19(18)12-17)31-25(36)22-8-5-11-32(22)27(38)21(29-16(2)34)14-42-43(39,40)41/h3-4,6-7,9-10,12,15,20-23,33H,5,8,11,13-14H2,1-2H3,(H2,28,35)(H,29,34)(H,30,37)(H,31,36)(H2,39,40,41)/t15-,20?,21+,22+,23+/m1/s1
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n/an/a 1.77E+4n/an/an/an/an/an/a



University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Inhibition of BRCA1 by fluorescence polarization assay


Citation and Details
More data for this
Ligand-Target Pair
Breast cancer type 1 susceptibility protein


(Homo sapiens)
BDBM50345632
PNG
((S)-2-acetamido-3-((S)-2-((S)-1-((S)-1-amino-1-oxo...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](COP(O)(O)=O)NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C25H38N5O9P/c1-15(2)12-19(23(33)28-18(22(26)32)13-17-8-5-4-6-9-17)29-24(34)21-10-7-11-30(21)25(35)20(27-16(3)31)14-39-40(36,37)38/h4-6,8-9,15,18-21H,7,10-14H2,1-3H3,(H2,26,32)(H,27,31)(H,28,33)(H,29,34)(H2,36,37,38)/t18-,19-,20-,21-/m0/s1
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n/an/a 1.84E+4n/an/an/an/an/an/a



University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Inhibition of BRCA1 by fluorescence polarization assay


Citation and Details
More data for this
Ligand-Target Pair
Breast cancer type 1 susceptibility protein


(Homo sapiens)
BDBM50345630
PNG
((S)-2-acetamido-3-((S)-2-((S)-1-((S)-1-amino-1-oxo...)
Show SMILES CC(=O)N[C@@H](COP(O)(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C22H32N5O10P/c1-13(29)24-17(12-37-38(34,35)36)22(33)27-9-5-8-18(27)21(32)26-16(11-28)20(31)25-15(19(23)30)10-14-6-3-2-4-7-14/h2-4,6-7,15-18,28H,5,8-12H2,1H3,(H2,23,30)(H,24,29)(H,25,31)(H,26,32)(H2,34,35,36)/t15-,16-,17-,18-/m0/s1
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n/an/a 3.01E+4n/an/an/an/an/an/a



University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Inhibition of BRCA1 by fluorescence polarization assay


Citation and Details
More data for this
Ligand-Target Pair
Breast cancer type 1 susceptibility protein


(Homo sapiens)
BDBM50345628
PNG
((S)-2-acetamido-3-((S)-2-((S)-1-((S)-1-amino-1-oxo...)
Show SMILES C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](COP(O)(O)=O)NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C22H32N5O9P/c1-13(20(30)26-16(19(23)29)11-15-7-4-3-5-8-15)24-21(31)18-9-6-10-27(18)22(32)17(25-14(2)28)12-36-37(33,34)35/h3-5,7-8,13,16-18H,6,9-12H2,1-2H3,(H2,23,29)(H,24,31)(H,25,28)(H,26,30)(H2,33,34,35)/t13-,16-,17-,18-/m0/s1
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n/an/a 3.50E+4n/an/an/an/an/an/a



University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Inhibition of BRCA1 by fluorescence polarization assay


Citation and Details
More data for this
Ligand-Target Pair
Breast cancer type 1 susceptibility protein


(Homo sapiens)
BDBM50345625
PNG
(2-((S)-2-acetamido-3-((S)-2-((2S,3R)-1-((S)-1-amin...)
Show SMILES C[C@@H](O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C(O)=O)C(O)=O)NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C26H35N5O10/c1-13(32)20(23(36)29-17(21(27)34)11-15-7-4-3-5-8-15)30-22(35)19-9-6-10-31(19)24(37)18(28-14(2)33)12-16(25(38)39)26(40)41/h3-5,7-8,13,16-20,32H,6,9-12H2,1-2H3,(H2,27,34)(H,28,33)(H,29,36)(H,30,35)(H,38,39)(H,40,41)/t13-,17+,18+,19+,20+/m1/s1
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n/an/a 5.28E+4n/an/an/an/an/an/a



University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Inhibition of BRCA1 by fluorescence polarization assay


Citation and Details
More data for this
Ligand-Target Pair
Breast cancer type 1 susceptibility protein


(Homo sapiens)
BDBM50345636
PNG
((S)-2-acetamido-3-((S)-1-((S)-1-((S)-1-amino-1-oxo...)
Show SMILES C[C@H](NC(=O)[C@H](COP(O)(O)=O)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C20H30N5O9P/c1-11(23-20(30)16(24-13(3)26)10-34-35(31,32)33)18(28)22-12(2)19(29)25-15(17(21)27)9-14-7-5-4-6-8-14/h4-8,11-12,15-16H,9-10H2,1-3H3,(H2,21,27)(H,22,28)(H,23,30)(H,24,26)(H,25,29)(H2,31,32,33)/t11-,12-,15-,16-/m0/s1
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n/an/a 9.84E+4n/an/an/an/an/an/a



University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Inhibition of BRCA1 by fluorescence polarization assay


Citation and Details
More data for this
Ligand-Target Pair
Breast cancer type 1 susceptibility protein


(Homo sapiens)
BDBM50345634
PNG
((2S)-2-acetamido-3-((2S)-2-((2S,3R)-1-(1-amino-3-(...)
Show SMILES C[C@@H](O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](COP(O)(O)=O)NC(C)=O)C(=O)NC(Cc1cccc2ccccc12)C(N)=O
Show InChI InChI=1S/C27H36N5O10P/c1-15(33)23(26(37)30-20(24(28)35)13-18-9-5-8-17-7-3-4-10-19(17)18)31-25(36)22-11-6-12-32(22)27(38)21(29-16(2)34)14-42-43(39,40)41/h3-5,7-10,15,20-23,33H,6,11-14H2,1-2H3,(H2,28,35)(H,29,34)(H,30,37)(H,31,36)(H2,39,40,41)/t15-,20?,21+,22+,23+/m1/s1
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n/an/a 1.72E+5n/an/an/an/an/an/a



University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Inhibition of BRCA1 by fluorescence polarization assay


Citation and Details
More data for this
Ligand-Target Pair
Breast cancer type 1 susceptibility protein


(Homo sapiens)
BDBM50345626
PNG
((2R,3S)-3-acetamido-4-((S)-2-((2S,3R)-1-((S)-1-ami...)
Show SMILES C[C@@H](O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(C)=O)[C@@H](C)OP(O)(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C24H36N5O10P/c1-13(30)19(23(34)27-17(21(25)32)12-16-8-5-4-6-9-16)28-22(33)18-10-7-11-29(18)24(35)20(26-15(3)31)14(2)39-40(36,37)38/h4-6,8-9,13-14,17-20,30H,7,10-12H2,1-3H3,(H2,25,32)(H,26,31)(H,27,34)(H,28,33)(H2,36,37,38)/t13-,14-,17+,18+,19+,20+/m1/s1
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n/an/a>2.50E+5n/an/an/an/an/an/a



University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Inhibition of BRCA1 by fluorescence polarization assay


Citation and Details
More data for this
Ligand-Target Pair
Breast cancer type 1 susceptibility protein


(Homo sapiens)
BDBM50345637
PNG
((S)-2-acetamido-3-((S)-2-((S)-2-((S)-1-amino-1-oxo...)
Show SMILES CC(=O)N[C@@H](COP(O)(O)=O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C24H34N5O9P/c1-15(30)26-18(14-38-39(35,36)37)23(33)29-12-6-10-20(29)24(34)28-11-5-9-19(28)22(32)27-17(21(25)31)13-16-7-3-2-4-8-16/h2-4,7-8,17-20H,5-6,9-14H2,1H3,(H2,25,31)(H,26,30)(H,27,32)(H2,35,36,37)/t17-,18-,19-,20-/m0/s1
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PubMed
n/an/a>2.50E+5n/an/an/an/an/an/a



University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Inhibition of BRCA1 by fluorescence polarization assay


Citation and Details
More data for this
Ligand-Target Pair
Breast cancer type 1 susceptibility protein


(Homo sapiens)
BDBM50345638
PNG
((2R,5R,8R,11R)-11-benzyl-2-carbamoyl-8-((S)-1-hydr...)
Show SMILES C[C@H](O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@H](COP(O)(O)=O)C(N)=O
Show InChI InChI=1S/C21H32N5O10P/c1-11(19(30)25-16(18(22)29)10-36-37(33,34)35)23-21(32)17(12(2)27)26-20(31)15(24-13(3)28)9-14-7-5-4-6-8-14/h4-8,11-12,15-17,27H,9-10H2,1-3H3,(H2,22,29)(H,23,32)(H,24,28)(H,25,30)(H,26,31)(H2,33,34,35)/t11-,12+,15-,16-,17-/m1/s1
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n/an/a>2.50E+5n/an/an/an/an/an/a



University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Inhibition of BRCA1 by fluorescence polarization assay


Citation and Details
More data for this
Ligand-Target Pair
Breast cancer type 1 susceptibility protein


(Homo sapiens)
BDBM50345624
PNG
((S)-4-acetamido-5-((S)-2-((2S,3R)-1-((S)-1-amino-1...)
Show SMILES C[C@@H](O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C25H35N5O8/c1-14(31)21(24(37)28-18(22(26)35)13-16-7-4-3-5-8-16)29-23(36)19-9-6-12-30(19)25(38)17(27-15(2)32)10-11-20(33)34/h3-5,7-8,14,17-19,21,31H,6,9-13H2,1-2H3,(H2,26,35)(H,27,32)(H,28,37)(H,29,36)(H,33,34)/t14-,17+,18+,19+,21+/m1/s1
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PubMed
n/an/a>2.50E+5n/an/an/an/an/an/a



University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Inhibition of BRCA1 by fluorescence polarization assay


Citation and Details
More data for this
Ligand-Target Pair
Breast cancer type 1 susceptibility protein


(Homo sapiens)
BDBM50345643
PNG
(CHEMBL1784787 | NA)
Show SMILES CC[C@H](C)[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](COP(O)(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O
Show InChI InChI=1S/C62H104N19O25P/c1-6-29(2)45(66)57(97)76-39(26-82)54(94)71-35(17-12-22-69-62(67)68)50(90)75-40(27-83)55(95)78-46(30(3)84)59(99)77-41(28-106-107(103,104)105)60(100)81-23-13-18-42(81)56(96)79-47(31(4)85)58(98)74-37(24-33-14-8-7-9-15-33)52(92)73-38(25-44(65)88)53(93)70-34(16-10-11-21-63)49(89)72-36(19-20-43(64)87)51(91)80-48(32(5)86)61(101)102/h7-9,14-15,29-32,34-42,45-48,82-86H,6,10-13,16-28,63,66H2,1-5H3,(H2,64,87)(H2,65,88)(H,70,93)(H,71,94)(H,72,89)(H,73,92)(H,74,98)(H,75,90)(H,76,97)(H,77,99)(H,78,95)(H,79,96)(H,80,91)(H,101,102)(H4,67,68,69)(H2,103,104,105)/t29-,30+,31+,32+,34-,35-,36-,37-,38-,39-,40-,41-,42-,45-,46-,47-,48-/m0/s1
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n/an/an/a 410n/an/an/an/an/a



University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Binding affinity to BRCA1 by isothermal titration calorimetric assay


Citation and Details
More data for this
Ligand-Target Pair
Breast cancer type 1 susceptibility protein


(Homo sapiens)
BDBM50345642
PNG
((2S,5S,8S,11S,14S)-2-((S)-2-((2S,3R)-1-((S)-1-((S)...)
Show SMILES C[C@@H](O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](COP(O)(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(N)=O
Show InChI InChI=1S/C49H81N16O20P/c1-24(68)37(63-44(77)33(22-67)61-40(73)29(14-9-17-55-49(53)54)58-43(76)32(21-66)56-26(3)70)47(80)62-34(23-85-86(82,83)84)48(81)65-18-10-15-35(65)45(78)64-38(25(2)69)46(79)60-30(19-27-11-5-4-6-12-27)41(74)59-31(20-36(51)71)42(75)57-28(39(52)72)13-7-8-16-50/h4-6,11-12,24-25,28-35,37-38,66-69H,7-10,13-23,50H2,1-3H3,(H2,51,71)(H2,52,72)(H,56,70)(H,57,75)(H,58,76)(H,59,74)(H,60,79)(H,61,73)(H,62,80)(H,63,77)(H,64,78)(H4,53,54,55)(H2,82,83,84)/t24-,25-,28+,29+,30+,31+,32+,33+,34+,35+,37+,38+/m1/s1
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n/an/an/a 440n/an/an/an/an/a



University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Binding affinity to BRCA1 by isothermal titration calorimetric assay


Citation and Details
More data for this
Ligand-Target Pair
Breast cancer type 1 susceptibility protein


(Homo sapiens)
BDBM50345640
PNG
((S)-2-((2S,3R)-2-((S)-1-((S)-2-acetamido-3-(phosph...)
Show SMILES C[C@@H](O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](COP(O)(O)=O)NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C23H33N4O11P/c1-13(28)19(21(31)25-16(23(33)34)11-15-7-4-3-5-8-15)26-20(30)18-9-6-10-27(18)22(32)17(24-14(2)29)12-38-39(35,36)37/h3-5,7-8,13,16-19,28H,6,9-12H2,1-2H3,(H,24,29)(H,25,31)(H,26,30)(H,33,34)(H2,35,36,37)/t13-,16+,17+,18+,19+/m1/s1
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n/an/an/a 190n/an/an/an/an/a



University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Binding affinity to BRCA1 by isothermal titration calorimetric assay


Citation and Details
More data for this
Ligand-Target Pair