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BDBM50021291 CHEMBL3287923

SMILES: Cc1ccc(cc1C)-c1nc(C)c([C@H](OC(C)(C)C)C(O)=O)c(c1C)-c1ccc2OCCNc2c1Cl

InChI Key: InChIKey=CMKJITUFHGOOEL-MHZLTWQESA-N

Data: 1 Kd

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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50021291   
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)		BDBM50021291
PNG
(CHEMBL3287923)
Show SMILES Cc1ccc(cc1C)-c1nc(C)c([C@H](OC(C)(C)C)C(O)=O)c(c1C)-c1ccc2OCCNc2c1Cl |r,wD:13.14,(7.91,-29.19,;9.24,-28.41,;10.59,-29.18,;11.91,-28.41,;11.9,-26.87,;10.57,-26.1,;9.24,-26.87,;7.91,-26.1,;13.23,-26.1,;14.57,-26.87,;15.9,-26.09,;17.24,-26.86,;15.89,-24.54,;17.22,-23.77,;17.21,-22.22,;18.54,-21.45,;18.53,-19.91,;19.88,-22.21,;19.87,-20.67,;18.56,-24.53,;19.89,-23.75,;18.57,-26.07,;14.56,-23.78,;13.23,-24.56,;11.9,-23.79,;14.55,-22.24,;13.22,-21.49,;13.2,-19.96,;14.55,-19.18,;14.54,-17.65,;15.87,-16.89,;17.19,-17.66,;17.19,-19.19,;15.87,-19.94,;15.88,-21.48,;15.87,-23.02,)|
Show InChI InChI=1S/C29H33ClN2O4/c1-15-8-9-19(14-16(15)2)25-17(3)22(20-10-11-21-26(24(20)30)31-12-13-35-21)23(18(4)32-25)27(28(33)34)36-29(5,6)7/h8-11,14,27,31H,12-13H2,1-7H3,(H,33,34)/t27-/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/an/a 28n/an/an/an/an/a



Boehringer Ingelheim (Canada)

Curated by ChEMBL


Assay Description
Apparent binding affinity to Trx-His-tagged HIV integrase

ACS Med Chem Lett 5: 711-6 (2014)


Article DOI: 10.1021/ml500110j
BindingDB Entry DOI: 10.7270/Q2PG1T8J
More data for this
Ligand-Target Pair