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Compile Data Set for Download or QSAR

Found 375 hits with Last Name = 'dechantsreiter' and Initial = 'm'   
Target/Host
(Institution)
LigandTarget/Host
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
Estrogen receptor


(Homo sapiens (Human))
BDBM269453
PNG
((E)-3-(4-((2-(5-fluoro- 2-(2,2,2- trifluoroethyl)p...)
Show SMILES OC(=O)\C=C\c1ccc(Oc2c(sc3cc(O)ccc23)-c2cc(F)ccc2CC(F)(F)F)cc1
PDB

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n/an/a 0.200n/an/an/an/a7.425



Novartis AG

US Patent




US Patent US10058534 (2018)


BindingDB Entry DOI: 10.7270/Q2M32XSG
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM269484
PNG
(US10058534, 139)
Show SMILES CC(F)(F)c1cc(F)ccc1-c1sc2cc(O)ccc2c1Oc1ccc(\C=C\C(O)=O)cc1
PDB

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n/an/a 0.200n/an/an/an/a7.425



Novartis AG

US Patent




US Patent US10058534 (2018)


BindingDB Entry DOI: 10.7270/Q2M32XSG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM269431
PNG
((E)-3-(4-((2-(2-(sec- butyl)phenyl)-6- hydroxybenz...)
Show SMILES CCC(C)c1ccccc1-c1sc2cc(O)ccc2c1Oc1ccc(\C=C\C(O)=O)cc1
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Novartis AG

US Patent




US Patent US10058534 (2018)


BindingDB Entry DOI: 10.7270/Q2M32XSG
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM269467
PNG
((E)-3-(4-((2-(2-(1,1- difluoroethyl)phenyl)-6- hyd...)
Show SMILES CC(F)(F)c1ccccc1-c1sc2cc(O)ccc2c1Oc1ccc(\C=C\C(O)=O)cc1
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Novartis AG

US Patent




US Patent US10058534 (2018)


BindingDB Entry DOI: 10.7270/Q2M32XSG
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM269433
PNG
((E)-3-(4-((2-(4-fluoro- 2-(2,2,2- trifluoroethyl)p...)
Show SMILES OC(=O)\C=C\c1ccc(Oc2c(sc3cc(O)ccc23)-c2ccc(F)cc2CC(F)(F)F)cc1
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Novartis AG

US Patent




US Patent US10058534 (2018)


BindingDB Entry DOI: 10.7270/Q2M32XSG
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM269446
PNG
((E)-3-(4-((7-fluoro-6- hydroxy-2-(2- isopropylphen...)
Show SMILES CC(C)c1ccccc1-c1sc2c(F)c(O)ccc2c1Oc1ccc(\C=C\C(O)=O)cc1
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Novartis AG

US Patent




US Patent US10058534 (2018)


BindingDB Entry DOI: 10.7270/Q2M32XSG
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM269454
PNG
((E)-3-(4-((6-hydroxy-2- (2-(2,2,2- trifluoroethyl)...)
Show SMILES OC(=O)\C=C\c1ccc(Oc2c(sc3cc(O)ccc23)-c2ccccc2CC(F)(F)F)cc1
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Novartis AG

US Patent




US Patent US10058534 (2018)


BindingDB Entry DOI: 10.7270/Q2M32XSG
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM269456
PNG
((E)-3-(4-((2-(2-(1- fluoroethyl)phenyl)-6- hydroxy...)
Show SMILES CC(F)c1ccccc1-c1sc2cc(O)ccc2c1Oc1ccc(\C=C\C(O)=O)cc1
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n/an/a 0.300n/an/an/an/a7.425



Novartis AG

US Patent




US Patent US10058534 (2018)


BindingDB Entry DOI: 10.7270/Q2M32XSG
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM269432
PNG
((E)-3-(4-((2-(2- cyclopentylphenyl)-6- hydroxybenz...)
Show SMILES OC(=O)\C=C\c1ccc(Oc2c(sc3cc(O)ccc23)-c2ccccc2C2CCCC2)cc1
PDB

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Novartis AG

US Patent




US Patent US10058534 (2018)


BindingDB Entry DOI: 10.7270/Q2M32XSG
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM269308
PNG
((E)-3-(4-((6-hydroxy-2- (2-isopropylphenyl)- benzo...)
Show SMILES CC(C)c1ccccc1-c1sc2cc(O)ccc2c1Oc1ccc(\C=C\C(O)=O)cc1
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Novartis AG

US Patent




US Patent US10058534 (2018)


BindingDB Entry DOI: 10.7270/Q2M32XSG
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM269455
PNG
((E)-3-(4-((2-(4-fluoro- 2-isopropylphenyl)-6- hydr...)
Show SMILES CC(C)c1cc(F)ccc1-c1sc2cc(O)ccc2c1Oc1ccc(\C=C\C(O)=O)cc1
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Novartis AG

US Patent




US Patent US10058534 (2018)


BindingDB Entry DOI: 10.7270/Q2M32XSG
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM269434
PNG
((E)-3-(4-((2-(2- cyclobutylphenyl)-6- hydroxybenzo...)
Show SMILES OC(=O)\C=C\c1ccc(Oc2c(sc3cc(O)ccc23)-c2ccccc2C2CCC2)cc1
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Novartis AG

US Patent




US Patent US10058534 (2018)


BindingDB Entry DOI: 10.7270/Q2M32XSG
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50079440
PNG
(CHEMBL103214 | [(2R,5R,8R,11S)-5-Benzyl-11-(3-guan...)
Show SMILES CC(C)[C@H]1N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC1=O
Show InChI InChI=1S/C27H40N8O7/c1-15(2)22-25(41)33-17(10-7-11-30-27(28)29)23(39)31-14-20(36)32-18(13-21(37)38)24(40)34-19(26(42)35(22)3)12-16-8-5-4-6-9-16/h4-6,8-9,15,17-19,22H,7,10-14H2,1-3H3,(H,31,39)(H,32,36)(H,33,41)(H,34,40)(H,37,38)(H4,28,29,30)/t17-,18+,19+,22+/m0/s1
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PubMed
n/an/a 0.580n/an/an/an/an/an/a



Technische Universität München

Curated by ChEMBL


Assay Description
Inhibition of Vitronectin receptor (alpha V beta 3) binding to fibrinogen


J Med Chem 42: 3033-40 (1999)


Article DOI: 10.1021/jm970832g
BindingDB Entry DOI: 10.7270/Q2CN733T
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM269457
PNG
((E)-3-(4-((6-hydroxy-2- (2- (trifluoromethoxy)phen...)
Show SMILES OC(=O)\C=C\c1ccc(Oc2c(sc3cc(O)ccc23)-c2ccccc2OC(F)(F)F)cc1
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n/an/a 0.600n/an/an/an/a7.425



Novartis AG

US Patent




US Patent US10058534 (2018)


BindingDB Entry DOI: 10.7270/Q2M32XSG
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM269447
PNG
((E)-2-(2- isopropylphenyl)-3-(4- (2-(5-methyl-1,3,...)
Show SMILES CC(C)c1ccccc1-c1sc2cc(O)ccc2c1Oc1ccc(\C=C\c2nnc(C)o2)cc1
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Novartis AG

US Patent




US Patent US10058534 (2018)


BindingDB Entry DOI: 10.7270/Q2M32XSG
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM269354
PNG
((E)-3-(4-((6-hydroxy-2- (2-(trifluoromethyl)- phen...)
Show SMILES OC(=O)\C=C\c1ccc(Oc2c(sc3cc(O)ccc23)-c2ccccc2C(F)(F)F)cc1
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Novartis AG

US Patent




US Patent US10058534 (2018)


BindingDB Entry DOI: 10.7270/Q2M32XSG
More data for this
Ligand-Target Pair
CVF-Bb Complex


(Naja kaouthia (Monocled cobra) (Naja siamensis)-Ho...)
BDBM251408
PNG
(US9452990, 90)
Show SMILES CCN[C@H](CC(=O)N1CCN(CC1)c1nc(N)c2cc(OC)c(OC)c(F)c2n1)c1ccc(cc1)C#N |r|
Show InChI InChI=1/C26H30FN7O3/c1-4-30-19(17-7-5-16(15-28)6-8-17)14-21(35)33-9-11-34(12-10-33)26-31-23-18(25(29)32-26)13-20(36-2)24(37-3)22(23)27/h5-8,13,19,30H,4,9-12,14H2,1-3H3,(H2,29,31,32)/t19-/s2
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NOVARTIS AG

US Patent


Assay Description
CVF-Bb complex prepared from purified cobra venom factor (1 μM), recombinant human complement factor B (expressed in drosophila cells and purifi...


US Patent US9452990 (2016)


BindingDB Entry DOI: 10.7270/Q2H130Z9
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM269399
PNG
(US10058534, 54)
Show SMILES Cn1nnnc1\C=C\c1ccc(Oc2c(sc3cc(O)ccc23)-c2ccc(O)cc2)cc1
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Novartis AG

US Patent




US Patent US10058534 (2018)


BindingDB Entry DOI: 10.7270/Q2M32XSG
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM269377
PNG
(US10058534, 31)
Show SMILES Oc1ccc(cc1)-c1sc2cc(O)ccc2c1Oc1ccc(\C=C\C(=O)NCCC(F)(F)F)cc1
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Novartis AG

US Patent




US Patent US10058534 (2018)


BindingDB Entry DOI: 10.7270/Q2M32XSG
More data for this
Ligand-Target Pair
CVF-Bb Complex


(Naja kaouthia (Monocled cobra) (Naja siamensis)-Ho...)
BDBM251420
PNG
(US9452990, 102)
Show SMILES COc1cc2c(N)nc(nc2c(F)c1OC)N1CCN(CC1)C(=O)C[C@@H](NCC1(C)COC1)c1ccc(cc1)C#N |r|
Show InChI InChI=1/C29H34FN7O4/c1-29(16-41-17-29)15-33-21(19-6-4-18(14-31)5-7-19)13-23(38)36-8-10-37(11-9-36)28-34-25-20(27(32)35-28)12-22(39-2)26(40-3)24(25)30/h4-7,12,21,33H,8-11,13,15-17H2,1-3H3,(H2,32,34,35)/t21-/s2
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NOVARTIS AG

US Patent


Assay Description
CVF-Bb complex prepared from purified cobra venom factor (1 μM), recombinant human complement factor B (expressed in drosophila cells and purifi...


US Patent US9452990 (2016)


BindingDB Entry DOI: 10.7270/Q2H130Z9
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM269364
PNG
((E)-3-(4-((2-(2- ethylphenyl)-6- hydroxybenzo[b] t...)
Show SMILES CCc1ccccc1-c1sc2cc(O)ccc2c1Oc1ccc(\C=C\C(O)=O)cc1
PDB

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Novartis AG

US Patent




US Patent US10058534 (2018)


BindingDB Entry DOI: 10.7270/Q2M32XSG
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM269363
PNG
((E)-3-(4-((2-(4-fluoro- 2-(trifluoromethyl)- pheny...)
Show SMILES OC(=O)\C=C\c1ccc(Oc2c(sc3cc(O)ccc23)-c2ccc(F)cc2C(F)(F)F)cc1
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Novartis AG

US Patent




US Patent US10058534 (2018)


BindingDB Entry DOI: 10.7270/Q2M32XSG
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM269357
PNG
((E)-3-(4-((2-(2,4- bis(trifluoromethyl) phenyl)-6-...)
Show SMILES OC(=O)\C=C\c1ccc(Oc2c(sc3cc(O)ccc23)-c2ccc(cc2C(F)(F)F)C(F)(F)F)cc1
PDB

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n/an/a 1n/an/an/an/a7.425



Novartis AG

US Patent




US Patent US10058534 (2018)


BindingDB Entry DOI: 10.7270/Q2M32XSG
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM269366
PNG
((E)-3-(4-((2-(2-(tert- butyl)phenyl)-6- hydroxyben...)
Show SMILES CC(C)(C)c1ccccc1-c1sc2cc(O)ccc2c1Oc1ccc(\C=C\C(O)=O)cc1
PDB

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Novartis AG

US Patent




US Patent US10058534 (2018)


BindingDB Entry DOI: 10.7270/Q2M32XSG
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM269468
PNG
((E)-3-(4-((6-hydroxy-2- (2-(oxetan-3- yl)phenyl)be...)
Show SMILES OC(=O)\C=C\c1ccc(Oc2c(sc3cc(O)ccc23)-c2ccccc2C2COC2)cc1
PDB

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Novartis AG

US Patent




US Patent US10058534 (2018)


BindingDB Entry DOI: 10.7270/Q2M32XSG
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM269450
PNG
((E)-2-(2- isopropylphenyl)-3-(4- (2-(5-methyl-4H-1...)
Show SMILES CC(C)c1ccccc1-c1sc2cc(O)ccc2c1Oc1ccc(\C=C\c2nnc(C)[nH]2)cc1
PDB

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Novartis AG

US Patent




US Patent US10058534 (2018)


BindingDB Entry DOI: 10.7270/Q2M32XSG
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM269435
PNG
((E)-3-(4-((2-(3-fluoro- 2- (trifluoromethyl) pheny...)
Show SMILES OC(=O)\C=C\c1ccc(Oc2c(sc3cc(O)ccc23)-c2cccc(F)c2C(F)(F)F)cc1
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Novartis AG

US Patent




US Patent US10058534 (2018)


BindingDB Entry DOI: 10.7270/Q2M32XSG
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM269447
PNG
((E)-2-(2- isopropylphenyl)-3-(4- (2-(5-methyl-1,3,...)
Show SMILES CC(C)c1ccccc1-c1sc2cc(O)ccc2c1Oc1ccc(\C=C\c2nnc(C)o2)cc1
PDB

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Novartis AG

US Patent




US Patent US10058534 (2018)


BindingDB Entry DOI: 10.7270/Q2M32XSG
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM269422
PNG
((E)-3-(4-((2-(2- ((dimethylamino)methyl) phenyl)-6...)
Show SMILES CN(C)Cc1ccccc1-c1sc2cc(O)ccc2c1Oc1ccc(\C=C\C(O)=O)cc1
PDB

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Novartis AG

US Patent




US Patent US10058534 (2018)


BindingDB Entry DOI: 10.7270/Q2M32XSG
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM269469
PNG
((E)-3-(4-((6-hydroxy-2- (2-isopropyl-6- methylphen...)
Show SMILES CC(C)c1cccc(C)c1-c1sc2cc(O)ccc2c1Oc1ccc(\C=C\C(O)=O)cc1 |(1.29,-7.98,;1.29,-6.44,;-.04,-5.67,;2.63,-5.67,;3.96,-6.44,;5.3,-5.67,;5.3,-4.13,;3.96,-3.36,;3.96,-1.82,;2.63,-4.13,;1.22,-3.5,;-.03,-4.41,;-1.27,-3.5,;-2.78,-3.82,;-3.81,-2.68,;-5.3,-3.08,;-3.33,-1.21,;-1.83,-.89,;-.8,-2.04,;.74,-2.04,;1.83,-.95,;1.44,.54,;2.52,1.63,;2.13,3.12,;.64,3.51,;.24,5,;-1.25,5.4,;-1.65,6.89,;-3.13,7.29,;-.56,7.98,;-.45,2.43,;-.05,.94,)|
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Novartis AG

US Patent




US Patent US10058534 (2018)


BindingDB Entry DOI: 10.7270/Q2M32XSG
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM269438
PNG
(3-(4-((6-hydroxy-2-(2- isopropylphenyl)benzo [b]th...)
Show SMILES CC(C)c1ccccc1-c1sc2cc(O)ccc2c1Oc1ccc(CCC(O)=O)cc1
PDB

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Novartis AG

US Patent




US Patent US10058534 (2018)


BindingDB Entry DOI: 10.7270/Q2M32XSG
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM269441
PNG
((E)-3-(4-((6-hydroxy-2- (2-((2-methyl-2H- tetrazol...)
Show SMILES Cn1nnc(Cc2ccccc2-c2sc3cc(O)ccc3c2Oc2ccc(\C=C\C(O)=O)cc2)n1
PDB

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n/an/a 1.70n/an/an/an/a7.425



Novartis AG

US Patent




US Patent US10058534 (2018)


BindingDB Entry DOI: 10.7270/Q2M32XSG
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM269440
PNG
((E)-3-(4-((2-(5-fluoro- 2- (trifluoromethyl) pheny...)
Show SMILES OC(=O)\C=C\c1ccc(Oc2c(sc3cc(O)ccc23)-c2cc(F)ccc2C(F)(F)F)cc1
PDB

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n/an/a 1.80n/an/an/an/a7.425



Novartis AG

US Patent




US Patent US10058534 (2018)


BindingDB Entry DOI: 10.7270/Q2M32XSG
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM269359
PNG
((E)-3-(4-((2-(2,3- dimethylphenyl)-6- hydroxybenzo...)
Show SMILES Cc1cccc(-c2sc3cc(O)ccc3c2Oc2ccc(\C=C\C(O)=O)cc2)c1C
PDB

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n/an/a 2n/an/an/an/a7.425



Novartis AG

US Patent




US Patent US10058534 (2018)


BindingDB Entry DOI: 10.7270/Q2M32XSG
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM269458
PNG
((E)-2-(4-((6-hydroxy-2- (2- isopropylphenyl)benzo ...)
Show SMILES CC\C(=C/c1ccc(Oc2c(sc3cc(O)ccc23)-c2ccccc2C(C)C)cc1)C(O)=O
PDB

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n/an/a 2.20n/an/an/an/a7.425



Novartis AG

US Patent




US Patent US10058534 (2018)


BindingDB Entry DOI: 10.7270/Q2M32XSG
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50079444
PNG
(CHEMBL317887 | [(2R,5R,8R,11S)-5-Benzyl-11-(3-guan...)
Show SMILES CC(C)[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC1=O
Show InChI InChI=1S/C26H38N8O7/c1-14(2)21-25(41)32-16(9-6-10-29-26(27)28)22(38)30-13-19(35)31-18(12-20(36)37)23(39)33-17(24(40)34-21)11-15-7-4-3-5-8-15/h3-5,7-8,14,16-18,21H,6,9-13H2,1-2H3,(H,30,38)(H,31,35)(H,32,41)(H,33,39)(H,34,40)(H,36,37)(H4,27,28,29)/t16-,17+,18+,21+/m0/s1
PDB

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n/an/a 2.5n/an/an/an/an/an/a



Technische Universität München

Curated by ChEMBL


Assay Description
Inhibition of Vitronectin receptor (alpha V beta 3) binding to fibrinogen


J Med Chem 42: 3033-40 (1999)


Article DOI: 10.1021/jm970832g
BindingDB Entry DOI: 10.7270/Q2CN733T
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM269463
PNG
((E)-3-(4-((6-hydroxy-2- (2- isopropylphenyl)benzo ...)
Show SMILES CC(C)c1ccccc1-c1sc2cc(O)ccc2c1Nc1ccc(\C=C\C(O)=O)cc1
PDB

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n/an/a 2.80n/an/an/an/a7.425



Novartis AG

US Patent




US Patent US10058534 (2018)


BindingDB Entry DOI: 10.7270/Q2M32XSG
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM269425
PNG
(US10058534, 80)
Show SMILES COCc1ccccc1-c1sc2cc(O)ccc2c1Oc1ccc(\C=C\C(O)=O)cc1
PDB

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n/an/a 3n/an/an/an/a7.425



Novartis AG

US Patent




US Patent US10058534 (2018)


BindingDB Entry DOI: 10.7270/Q2M32XSG
More data for this
Ligand-Target Pair
CVF-Bb Complex


(Naja kaouthia (Monocled cobra) (Naja siamensis)-Ho...)
BDBM251449
PNG
(US9452990, 131)
Show SMILES CCNC(=O)[C@H](CC(=O)N1CCN(CC1)c1nc(N)c2cc(OC)c(OC)c(F)c2n1)c1ccc(F)cc1 |r|
Show InChI InChI=1/C26H30F2N6O4/c1-4-30-25(36)17(15-5-7-16(27)8-6-15)14-20(35)33-9-11-34(12-10-33)26-31-22-18(24(29)32-26)13-19(37-2)23(38-3)21(22)28/h5-8,13,17H,4,9-12,14H2,1-3H3,(H,30,36)(H2,29,31,32)/t17-/s2
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n/an/a 3n/an/an/an/a7.425



NOVARTIS AG

US Patent


Assay Description
CVF-Bb complex prepared from purified cobra venom factor (1 μM), recombinant human complement factor B (expressed in drosophila cells and purifi...


US Patent US9452990 (2016)


BindingDB Entry DOI: 10.7270/Q2H130Z9
More data for this
Ligand-Target Pair
CVF-Bb Complex


(Naja kaouthia (Monocled cobra) (Naja siamensis)-Ho...)
BDBM251413
PNG
(US9452990, 95)
Show SMILES COc1cc2c(N)nc(nc2c(F)c1OC)N1CCN(CC1)C(=O)C[C@@H](NC(C)C)c1ccc(cc1)C#N |r|
Show InChI InChI=1/C27H32FN7O3/c1-16(2)31-20(18-7-5-17(15-29)6-8-18)14-22(36)34-9-11-35(12-10-34)27-32-24-19(26(30)33-27)13-21(37-3)25(38-4)23(24)28/h5-8,13,16,20,31H,9-12,14H2,1-4H3,(H2,30,32,33)/t20-/s2
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n/an/a 3n/an/an/an/a7.425



NOVARTIS AG

US Patent


Assay Description
CVF-Bb complex prepared from purified cobra venom factor (1 μM), recombinant human complement factor B (expressed in drosophila cells and purifi...


US Patent US9452990 (2016)


BindingDB Entry DOI: 10.7270/Q2H130Z9
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM269400
PNG
((E)-2-(4- hydroxyphenyl)-3-(4- (2-(2-methyl-2H- te...)
Show SMILES Cn1nnc(\C=C\c2ccc(Oc3c(sc4cc(O)ccc34)-c3ccc(O)cc3)cc2)n1
PDB

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n/an/a 3n/an/an/an/a5.137



Novartis AG

US Patent




US Patent US10058534 (2018)


BindingDB Entry DOI: 10.7270/Q2M32XSG
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM269448
PNG
((E)-2-(2- isopropylphenyl)-3-(4- (2-(5-propyl-1,3,...)
Show SMILES CCCc1nnc(\C=C\c2ccc(Oc3c(sc4cc(O)ccc34)-c3ccccc3C(C)C)cc2)o1
PDB

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n/an/a 3.30n/an/an/an/a7.425



Novartis AG

US Patent




US Patent US10058534 (2018)


BindingDB Entry DOI: 10.7270/Q2M32XSG
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM269452
PNG
((E)-2-(2- isopropylphenyl)-3-(4- (2-(5-propyl-4H-1...)
Show SMILES CCCc1nnc(\C=C\c2ccc(Oc3c(sc4cc(O)ccc34)-c3ccccc3C(C)C)cc2)[nH]1
PDB

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n/an/a 4n/an/an/an/a7.425



Novartis AG

US Patent




US Patent US10058534 (2018)


BindingDB Entry DOI: 10.7270/Q2M32XSG
More data for this
Ligand-Target Pair
CVF-Bb Complex


(Naja kaouthia (Monocled cobra) (Naja siamensis)-Ho...)
BDBM251397
PNG
(US9452990, 77)
Show SMILES CN[C@H](CC(=O)N1CCN(CC1)c1nc(N)c2cc(OC)c(OC)c(F)c2n1)c1ccc(cc1)C#N |r|
Show InChI InChI=1/C25H28FN7O3/c1-29-18(16-6-4-15(14-27)5-7-16)13-20(34)32-8-10-33(11-9-32)25-30-22-17(24(28)31-25)12-19(35-2)23(36-3)21(22)26/h4-7,12,18,29H,8-11,13H2,1-3H3,(H2,28,30,31)/t18-/s2
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NOVARTIS AG

US Patent


Assay Description
CVF-Bb complex prepared from purified cobra venom factor (1 μM), recombinant human complement factor B (expressed in drosophila cells and purifi...


US Patent US9452990 (2016)


BindingDB Entry DOI: 10.7270/Q2H130Z9
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM269358
PNG
((E)-3-(4-((2-(4-fluoro- 2-methylphenyl)-6- hydroxy...)
Show SMILES Cc1cc(F)ccc1-c1sc2cc(O)ccc2c1Oc1ccc(\C=C\C(O)=O)cc1
PDB

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n/an/a 4n/an/an/an/a7.425



Novartis AG

US Patent




US Patent US10058534 (2018)


BindingDB Entry DOI: 10.7270/Q2M32XSG
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM269320
PNG
((E)-3-(4-((6-hydroxy-2- (o-tolyl)benzo- [b]thiophe...)
Show SMILES Cc1ccccc1-c1sc2cc(O)ccc2c1Oc1ccc(\C=C\C(O)=O)cc1
PDB

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n/an/a 4n/an/an/an/a7.425



Novartis AG

US Patent




US Patent US10058534 (2018)


BindingDB Entry DOI: 10.7270/Q2M32XSG
More data for this
Ligand-Target Pair
CVF-Bb Complex


(Naja kaouthia (Monocled cobra) (Naja siamensis)-Ho...)
BDBM251411
PNG
(US9452990, 93)
Show SMILES COc1cc2c(N)nc(nc2c(F)c1OC)N1CCN(CC1)C(=O)C[C@@H](NCC1CC1)c1ccsc1 |r|
Show InChI InChI=1/C25H31FN6O3S/c1-34-19-11-17-22(21(26)23(19)35-2)29-25(30-24(17)27)32-8-6-31(7-9-32)20(33)12-18(16-5-10-36-14-16)28-13-15-3-4-15/h5,10-11,14-15,18,28H,3-4,6-9,12-13H2,1-2H3,(H2,27,29,30)/t18-/s2
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NOVARTIS AG

US Patent


Assay Description
CVF-Bb complex prepared from purified cobra venom factor (1 μM), recombinant human complement factor B (expressed in drosophila cells and purifi...


US Patent US9452990 (2016)


BindingDB Entry DOI: 10.7270/Q2H130Z9
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM269451
PNG
((E)-3-(4-(2-(4,5- dimethyl-4H-1,2,4- triazol-3- yl...)
Show SMILES Cc1nnc(\C=C\c2ccc(Oc3c(sc4cc(O)ccc34)-c3ccc(F)cc3C)cc2)n1C
PDB

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n/an/a 4.10n/an/an/an/a7.425



Novartis AG

US Patent




US Patent US10058534 (2018)


BindingDB Entry DOI: 10.7270/Q2M32XSG
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM269446
PNG
((E)-3-(4-((7-fluoro-6- hydroxy-2-(2- isopropylphen...)
Show SMILES CC(C)c1ccccc1-c1sc2c(F)c(O)ccc2c1Oc1ccc(\C=C\C(O)=O)cc1
PDB

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n/an/a 4.20n/an/an/an/a5.137



Novartis AG

US Patent




US Patent US10058534 (2018)


BindingDB Entry DOI: 10.7270/Q2M32XSG
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM269424
PNG
(US10058534, 79)
Show SMILES OC(=O)\C=C\c1ccc(Oc2c(sc3cc(O)ccc23)-c2ccccc2C(F)F)cc1
PDB

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n/an/a 4.20n/an/an/an/a7.425



Novartis AG

US Patent




US Patent US10058534 (2018)


BindingDB Entry DOI: 10.7270/Q2M32XSG
More data for this
Ligand-Target Pair
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