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BDBM294621 (2S)-2-(tert-butoxy)-2-(6-(M)-(8-fluoro-5-methylchroman-6-yl)-4,7-dimethyl-2-(piperidine-1-carbonyl)isoindolin-5-yl)acetic acid::US10112899, Example 101

SMILES: Cc1c2CN(Cc2c(C)c(-c2cc(F)c3OCCCc3c2C)c1[C@H](OC(C)(C)C)C(O)=O)C(=O)N1CCCCC1

InChI Key: InChIKey=RROLDNMRNWNFMV-LJAQVGFWSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 294621   
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
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)		BDBM294621
PNG
((2S)-2-(tert-butoxy)-2-(6-(M)-(8-fluoro-5-methylch...)
Show SMILES Cc1c2CN(Cc2c(C)c(-c2cc(F)c3OCCCc3c2C)c1[C@H](OC(C)(C)C)C(O)=O)C(=O)N1CCCCC1 |r,wD:23.27,(2.08,-1.5,;.75,-.73,;-.59,-1.5,;-.91,-3.01,;-2.44,-3.17,;-3.06,-1.76,;-1.92,-.73,;-1.92,.81,;-3.25,1.58,;-.59,1.58,;-.59,3.12,;.75,3.89,;.75,5.43,;2.08,6.2,;-.59,6.2,;-.59,7.74,;-1.92,8.51,;-3.25,7.74,;-3.25,6.2,;-1.92,5.43,;-1.92,3.89,;-3.25,3.12,;.75,.81,;2.08,1.58,;2.08,3.12,;3.41,3.89,;4.75,3.12,;3.41,5.43,;4.75,4.66,;3.41,.81,;4.75,1.58,;3.41,-.73,;-3.21,-4.51,;-4.75,-4.51,;-2.44,-5.84,;-3.21,-7.17,;-2.44,-8.51,;-.9,-8.51,;-.13,-7.17,;-.9,-5.84,)|
Show InChI InChI=1S/C32H41FN2O5/c1-18-21-11-10-14-39-28(21)25(33)15-22(18)26-19(2)23-16-35(31(38)34-12-8-7-9-13-34)17-24(23)20(3)27(26)29(30(36)37)40-32(4,5)6/h15,29H,7-14,16-17H2,1-6H3,(H,36,37)/t29-/m0/s1
PDB
MMDB

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PC cid
PC sid
UniChem
US Patent
n/an/a 3n/an/an/an/an/an/a



ViiV HEALTHCARE UK LIMITED

US Patent


Assay Description
Antiviral HIV activity and cytotoxicity values for compounds of the invention from Table 1 were measured in parallel in the HTLV-1 transformed cell l...

US Patent US10112899 (2018)


BindingDB Entry DOI: 10.7270/Q2KP8465
More data for this
Ligand-Target Pair