Found 2 hits for monomerid = 50399919 Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
ITGAV/ITGB3
(Homo sapiens (Human)) | BDBM50399919
(CHEMBL2180983)Show SMILES CC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)OC(C)=O)C2(C)C)OC(=O)[C@H](OC(=O)CCC(=O)NCc1ccc(CN2[C@H]3CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)NC[C@@H](NC3=O)C2=O)cc1)[C@@H](NC(=O)c1ccccc1)c1ccccc1 |r,wU:65.70,80.85,22.23,26.26,4.3,10.10,30.33,28.30,60.64,wD:97.105,12.12,8.45,23.37,44.49,89.94,c:5,(3.53,-26.48,;3.49,-24.94,;2.14,-24.21,;4.81,-24.14,;6.16,-24.86,;6.22,-27.9,;6.24,-29.43,;4.92,-30.22,;7.59,-30.2,;8.91,-29.4,;8.88,-27.87,;10.23,-28.61,;10.21,-27.08,;11.56,-27.82,;11.57,-29.38,;10.26,-30.14,;12.91,-30.11,;14.22,-29.31,;15.57,-30.05,;15.6,-31.61,;14.28,-32.4,;12.94,-31.65,;10.17,-25.54,;11.49,-24.75,;13.04,-24.72,;13.01,-23.19,;11.46,-23.19,;10.11,-22.45,;8.78,-23.26,;8.73,-21.72,;8.82,-24.8,;9.24,-26.26,;7.47,-24.06,;7.43,-22.52,;11.9,-26.23,;13.25,-26.97,;14.58,-26.18,;13.27,-28.52,;7.54,-27.11,;6.72,-25.81,;8.29,-25.76,;7.6,-31.72,;6.28,-32.51,;4.95,-31.76,;6.3,-34.04,;7.64,-34.8,;8.97,-34.03,;8.96,-32.49,;10.31,-34.79,;11.64,-34.01,;12.98,-34.77,;12.99,-36.31,;14.31,-33.99,;15.65,-34.75,;16.97,-33.97,;18.31,-34.74,;19.64,-33.97,;19.63,-32.42,;20.96,-31.64,;22.3,-32.4,;23.61,-31.62,;23.6,-30.08,;24.92,-29.29,;24.9,-27.75,;26.27,-30.04,;27.59,-29.25,;27.57,-27.71,;26.22,-26.96,;26.2,-25.42,;24.86,-24.67,;24.83,-23.13,;23.49,-22.38,;26.15,-22.34,;28.94,-30,;30.26,-29.21,;28.96,-31.54,;30.3,-32.29,;30.33,-33.83,;31.67,-34.58,;29,-34.62,;29.03,-36.16,;30.37,-36.91,;30.4,-38.45,;29.07,-39.24,;31.74,-39.2,;27.71,-36.95,;27.73,-38.49,;25.04,-36.99,;23.64,-36.24,;23.63,-34.7,;24.96,-33.93,;24.95,-32.39,;26.29,-31.61,;22.3,-33.94,;20.97,-34.72,;18.28,-31.66,;16.96,-32.44,;4.97,-34.83,;3.63,-34.09,;2.32,-34.86,;2.34,-36.42,;.98,-34.13,;.96,-32.57,;-.39,-31.83,;-1.7,-32.63,;-1.69,-34.16,;-.35,-34.92,;5,-36.36,;6.35,-37.1,;6.37,-38.66,;5.04,-39.45,;3.7,-38.69,;3.68,-37.16,)| Show InChI InChI=1S/C78H91N11O24/c1-40-52(34-78(107)66(112-72(105)47-21-14-9-15-22-47)64-76(6,53(92)33-54-77(64,39-108-54)113-42(3)91)65(99)62(109-41(2)90)60(40)75(78,4)5)110-73(106)63(61(45-17-10-7-11-18-45)88-67(100)46-19-12-8-13-20-46)111-59(98)29-28-55(93)82-35-43-24-26-44(27-25-43)38-89-51-32-56(94)85-48(23-16-30-81-74(79)80)68(101)84-37-57(95)86-49(31-58(96)97)69(102)83-36-50(71(89)104)87-70(51)103/h7-15,17-22,24-27,48-54,61-64,66,92,107H,16,23,28-39H2,1-6H3,(H,82,93)(H,83,102)(H,84,101)(H,85,94)(H,86,95)(H,87,103)(H,88,100)(H,96,97)(H4,79,80,81)/t48-,49-,50+,51-,52-,53-,54+,61-,62+,63+,64-,66-,76+,77-,78+/m0/s1 | PDB
UniProtKB/SwissProt
UniProtKB/TrEMBL
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 0.900 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ degli Studi di Milano
Curated by ChEMBL
| Assay Description
Competitive inhibition of biotinylated vitronectin to integrin alphaVbeta3 receptor after 3 hrs by microplate reader analysis |
J Med Chem 55: 10460-74 (2012)
Article DOI: 10.1021/jm301058f
BindingDB Entry DOI: 10.7270/Q2WD41Q5 |
More data for this
Ligand-Target Pair | |
ITGAV/ITGB5
(Homo sapiens (Human)) | BDBM50399919
(CHEMBL2180983)Show SMILES CC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)OC(C)=O)C2(C)C)OC(=O)[C@H](OC(=O)CCC(=O)NCc1ccc(CN2[C@H]3CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)NC[C@@H](NC3=O)C2=O)cc1)[C@@H](NC(=O)c1ccccc1)c1ccccc1 |r,wU:65.70,80.85,22.23,26.26,4.3,10.10,30.33,28.30,60.64,wD:97.105,12.12,8.45,23.37,44.49,89.94,c:5,(3.53,-26.48,;3.49,-24.94,;2.14,-24.21,;4.81,-24.14,;6.16,-24.86,;6.22,-27.9,;6.24,-29.43,;4.92,-30.22,;7.59,-30.2,;8.91,-29.4,;8.88,-27.87,;10.23,-28.61,;10.21,-27.08,;11.56,-27.82,;11.57,-29.38,;10.26,-30.14,;12.91,-30.11,;14.22,-29.31,;15.57,-30.05,;15.6,-31.61,;14.28,-32.4,;12.94,-31.65,;10.17,-25.54,;11.49,-24.75,;13.04,-24.72,;13.01,-23.19,;11.46,-23.19,;10.11,-22.45,;8.78,-23.26,;8.73,-21.72,;8.82,-24.8,;9.24,-26.26,;7.47,-24.06,;7.43,-22.52,;11.9,-26.23,;13.25,-26.97,;14.58,-26.18,;13.27,-28.52,;7.54,-27.11,;6.72,-25.81,;8.29,-25.76,;7.6,-31.72,;6.28,-32.51,;4.95,-31.76,;6.3,-34.04,;7.64,-34.8,;8.97,-34.03,;8.96,-32.49,;10.31,-34.79,;11.64,-34.01,;12.98,-34.77,;12.99,-36.31,;14.31,-33.99,;15.65,-34.75,;16.97,-33.97,;18.31,-34.74,;19.64,-33.97,;19.63,-32.42,;20.96,-31.64,;22.3,-32.4,;23.61,-31.62,;23.6,-30.08,;24.92,-29.29,;24.9,-27.75,;26.27,-30.04,;27.59,-29.25,;27.57,-27.71,;26.22,-26.96,;26.2,-25.42,;24.86,-24.67,;24.83,-23.13,;23.49,-22.38,;26.15,-22.34,;28.94,-30,;30.26,-29.21,;28.96,-31.54,;30.3,-32.29,;30.33,-33.83,;31.67,-34.58,;29,-34.62,;29.03,-36.16,;30.37,-36.91,;30.4,-38.45,;29.07,-39.24,;31.74,-39.2,;27.71,-36.95,;27.73,-38.49,;25.04,-36.99,;23.64,-36.24,;23.63,-34.7,;24.96,-33.93,;24.95,-32.39,;26.29,-31.61,;22.3,-33.94,;20.97,-34.72,;18.28,-31.66,;16.96,-32.44,;4.97,-34.83,;3.63,-34.09,;2.32,-34.86,;2.34,-36.42,;.98,-34.13,;.96,-32.57,;-.39,-31.83,;-1.7,-32.63,;-1.69,-34.16,;-.35,-34.92,;5,-36.36,;6.35,-37.1,;6.37,-38.66,;5.04,-39.45,;3.7,-38.69,;3.68,-37.16,)| Show InChI InChI=1S/C78H91N11O24/c1-40-52(34-78(107)66(112-72(105)47-21-14-9-15-22-47)64-76(6,53(92)33-54-77(64,39-108-54)113-42(3)91)65(99)62(109-41(2)90)60(40)75(78,4)5)110-73(106)63(61(45-17-10-7-11-18-45)88-67(100)46-19-12-8-13-20-46)111-59(98)29-28-55(93)82-35-43-24-26-44(27-25-43)38-89-51-32-56(94)85-48(23-16-30-81-74(79)80)68(101)84-37-57(95)86-49(31-58(96)97)69(102)83-36-50(71(89)104)87-70(51)103/h7-15,17-22,24-27,48-54,61-64,66,92,107H,16,23,28-39H2,1-6H3,(H,82,93)(H,83,102)(H,84,101)(H,85,94)(H,86,95)(H,87,103)(H,88,100)(H,96,97)(H4,79,80,81)/t48-,49-,50+,51-,52-,53-,54+,61-,62+,63+,64-,66-,76+,77-,78+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 76 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ degli Studi di Milano
Curated by ChEMBL
| Assay Description
Competitive inhibition of biotinylated vitronectin to integrin alphaVbeta5 receptor after 3 hrs by microplate reader analysis |
J Med Chem 55: 10460-74 (2012)
Article DOI: 10.1021/jm301058f
BindingDB Entry DOI: 10.7270/Q2WD41Q5 |
More data for this
Ligand-Target Pair | |
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