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BDBM50399920 CHEMBL2180984

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]3CNC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)C[C@@H](NC3=O)C2=O)cc1)[C@@H](NC(=O)c1ccccc1)c1ccccc1

InChI Key: InChIKey=RNDRXNFFHJEMIZ-PIXKVWJYSA-N

Data: 2 IC50

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 2 hits for monomerid = 50399920   
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
ITGAV/ITGB3


(Homo sapiens (Human))		BDBM50399920
PNG
(CHEMBL2180984)
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]3CNC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)C[C@@H](NC3=O)C2=O)cc1)[C@@H](NC(=O)c1ccccc1)c1ccccc1 |r,wU:22.23,26.26,4.3,10.10,30.33,28.30,89.94,77.82,65.70,wD:97.105,12.12,8.45,23.37,44.49,60.64,c:5,(45,-3.57,;44.96,-2.03,;43.6,-1.29,;46.27,-1.23,;47.62,-1.94,;47.68,-4.99,;47.71,-6.52,;46.38,-7.31,;49.05,-7.28,;50.37,-6.49,;50.35,-4.96,;51.7,-5.7,;51.67,-4.17,;53.02,-4.91,;53.03,-6.46,;51.72,-7.23,;54.37,-7.2,;55.69,-6.4,;57.04,-7.14,;57.06,-8.7,;55.74,-9.49,;54.41,-8.73,;51.63,-2.63,;52.95,-1.84,;54.5,-1.81,;54.47,-.28,;52.92,-.28,;51.57,.47,;50.24,-.35,;50.19,1.2,;50.28,-1.89,;50.71,-3.35,;48.93,-1.15,;48.89,.4,;53.36,-3.31,;54.71,-4.05,;56.04,-3.27,;54.73,-5.61,;49.01,-4.2,;48.19,-2.9,;49.75,-2.85,;49.07,-8.81,;47.75,-9.6,;46.41,-8.84,;47.77,-11.13,;49.11,-11.89,;50.43,-11.11,;50.42,-9.57,;51.77,-11.87,;53.1,-11.09,;54.44,-11.86,;54.45,-13.4,;55.77,-11.08,;57.11,-11.84,;58.44,-11.06,;59.77,-11.83,;61.1,-11.05,;61.09,-9.51,;62.42,-8.73,;63.76,-9.49,;63.76,-11.03,;62.43,-11.81,;62.44,-13.35,;63.78,-15.65,;62.45,-16.42,;65.11,-16.41,;65.12,-17.95,;63.79,-18.73,;62.45,-17.96,;63.8,-20.27,;66.44,-15.63,;67.78,-16.4,;67.79,-17.94,;69.11,-15.62,;69.1,-14.08,;70.43,-13.31,;71.77,-14.07,;70.43,-11.77,;71.76,-10.99,;71.75,-9.45,;73.08,-8.67,;73.07,-7.13,;74.41,-6.36,;74.4,-4.82,;75.74,-7.12,;69.09,-11,;69.08,-9.46,;70.41,-8.69,;67.75,-8.7,;66.42,-9.47,;66.43,-11.02,;65.09,-11.79,;65.1,-13.33,;65.08,-8.71,;65.06,-7.17,;59.74,-8.75,;58.42,-9.53,;46.43,-11.91,;45.1,-11.18,;43.78,-11.95,;43.8,-13.5,;42.44,-11.21,;42.42,-9.66,;41.07,-8.92,;39.76,-9.72,;39.79,-11.25,;41.13,-12.01,;46.47,-13.45,;47.82,-14.19,;47.83,-15.74,;46.51,-16.53,;45.16,-15.78,;45.14,-14.24,)|
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)38-89-51-36-83-69(102)49(32-58(96)97)86-57(95)37-84-68(101)48(23-16-30-81-74(79)80)85-56(94)31-50(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/an/a 5.20n/an/an/an/an/an/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))		BDBM50399920
PNG
(CHEMBL2180984)
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]3CNC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)C[C@@H](NC3=O)C2=O)cc1)[C@@H](NC(=O)c1ccccc1)c1ccccc1 |r,wU:22.23,26.26,4.3,10.10,30.33,28.30,89.94,77.82,65.70,wD:97.105,12.12,8.45,23.37,44.49,60.64,c:5,(45,-3.57,;44.96,-2.03,;43.6,-1.29,;46.27,-1.23,;47.62,-1.94,;47.68,-4.99,;47.71,-6.52,;46.38,-7.31,;49.05,-7.28,;50.37,-6.49,;50.35,-4.96,;51.7,-5.7,;51.67,-4.17,;53.02,-4.91,;53.03,-6.46,;51.72,-7.23,;54.37,-7.2,;55.69,-6.4,;57.04,-7.14,;57.06,-8.7,;55.74,-9.49,;54.41,-8.73,;51.63,-2.63,;52.95,-1.84,;54.5,-1.81,;54.47,-.28,;52.92,-.28,;51.57,.47,;50.24,-.35,;50.19,1.2,;50.28,-1.89,;50.71,-3.35,;48.93,-1.15,;48.89,.4,;53.36,-3.31,;54.71,-4.05,;56.04,-3.27,;54.73,-5.61,;49.01,-4.2,;48.19,-2.9,;49.75,-2.85,;49.07,-8.81,;47.75,-9.6,;46.41,-8.84,;47.77,-11.13,;49.11,-11.89,;50.43,-11.11,;50.42,-9.57,;51.77,-11.87,;53.1,-11.09,;54.44,-11.86,;54.45,-13.4,;55.77,-11.08,;57.11,-11.84,;58.44,-11.06,;59.77,-11.83,;61.1,-11.05,;61.09,-9.51,;62.42,-8.73,;63.76,-9.49,;63.76,-11.03,;62.43,-11.81,;62.44,-13.35,;63.78,-15.65,;62.45,-16.42,;65.11,-16.41,;65.12,-17.95,;63.79,-18.73,;62.45,-17.96,;63.8,-20.27,;66.44,-15.63,;67.78,-16.4,;67.79,-17.94,;69.11,-15.62,;69.1,-14.08,;70.43,-13.31,;71.77,-14.07,;70.43,-11.77,;71.76,-10.99,;71.75,-9.45,;73.08,-8.67,;73.07,-7.13,;74.41,-6.36,;74.4,-4.82,;75.74,-7.12,;69.09,-11,;69.08,-9.46,;70.41,-8.69,;67.75,-8.7,;66.42,-9.47,;66.43,-11.02,;65.09,-11.79,;65.1,-13.33,;65.08,-8.71,;65.06,-7.17,;59.74,-8.75,;58.42,-9.53,;46.43,-11.91,;45.1,-11.18,;43.78,-11.95,;43.8,-13.5,;42.44,-11.21,;42.42,-9.66,;41.07,-8.92,;39.76,-9.72,;39.79,-11.25,;41.13,-12.01,;46.47,-13.45,;47.82,-14.19,;47.83,-15.74,;46.51,-16.53,;45.16,-15.78,;45.14,-14.24,)|
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)38-89-51-36-83-69(102)49(32-58(96)97)86-57(95)37-84-68(101)48(23-16-30-81-74(79)80)85-56(94)31-50(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/an/a 219n/an/an/an/an/an/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