HUMAN BACE-1 IN COMPLEX WITH 8-ETHYL-N-((1S,2R)-2-HYDROXY-3- (((3-(METHYLOXY)PHENYL)METHYL)AMINO)-1-(PHENYLMETHYL) P ROPYL)-1-METHYL-3,4,7,8-TETRAHYDRO-1H,6H-(1,2,5) TH IADIAZEPINO(5,4,3-DE)QUINOXALINE-10-CARBOXAMIDE 2,2- DIO XIDE
PDB id Source Resolution
2WF2 1.8 angstroms
Ligand Information
Ligand Validity Binding
Data		 Ligand
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Viewer		 Molecular
Weight
(Da)		 Formula SMILES
ZY2 Valid ic50 =  0.026 uM   launch gocavviewer-lite   607.763
C32 H41 N5 O5 S
 CCN1CCN2CCS(=O)(=O)[N@](c3c2c1cc(c3)C(=O)N[C@@H](Cc4ccccc4)[C@@H](CNCc5cccc(c5)OC)O)C

SECOND GENERATION OF BACE-1 INHIBITORS PART 2: OPTIMISATION OF THE NON-PRIME SIDE SUBSTITUENT. BIOORG.MED.CHEM.LETT. V. 19 3669 2009

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90% Homology Family

The Class containing this family consists of a total of 1 families.
Leader:    2G94
CRYSTAL STRUCTURE OF BETA-SECRETASE BOUND TO
A POTENT AND HIGHLY SELECTIVE INHIBITOR.
PDB id Binding data Representative ligand
2G94 Ki = 0.3 nM ZPQ
1FKN Ki = 1.6 nM GLU-VAL-ASN-LOL-ALQ-ALA-GLU-PHE
1M4H Ki = 0.3 nM GLU-LEU-ASP-LOL-ALQ-VAL-GLU-PHE
1TQF ic50 = 1.4 uM 32P
1YM2   AUA
1YM4 ic50 = 0.039 uM AMK
2B8L ic50 = 15.0 nM 5HA
2B8V ic50 = 98.0 nM 3BN
2F3E ic50 = 156.0 nM AXQ
2F3F ic50 = 190.0 nM AXF
2FDP Ki = 0.026 uM FRP
2HIZ ic50 = 112.0 nM LIJ
2HM1 ic50 = 13.0 nM LIQ
2IQG ic50 = 5.0 nM F2I
2IRZ ic50 = 12.0 nM I02
2IS0 ic50 = 200.0 nM I03
2NTR   L00
2OAH Kd = 2.0 uM QIN
2OF0   CMZ
2OHK   1SQ
2OHN   4FP
2OHP ic50 = 94.0 uM 6IP
2OHQ ic50 = 25.0 uM 7IP
2OHR ic50 = 100.0 uM 8IP
2OHS ic50 = 40.0 uM 9IP
2OHT ic50 = 9.1 uM IP6
2OHU ic50 = 4.2 uM IP7
2P4J Ki = 1.1 nM 23I
2P83 ic50 = 11.0 nM MR0
2P8H ic50 = 71.0 nM MY9
2PH6 ic50 = 27.0 nM 712
2PH8 ic50 = 1800.0 nM 35A
2Q11 Ki = 900.0 nM XX4
2Q15 Ki = 11.0 nM 3MR
2QK5 ic50 = 8.0 nM CS5
2QMD ic50 = 5.0 nM CS7
2QMF ic50 = 3.0 nM CS9
2QMG Ki = 0.7 nM SC6
2QP8 ic50 = 8.0 nM SC7
2QU3 ic50 = 0.59 uM 462
2QZK ic50 = 27.0 nM I21
2QZL ic50 = 8.0 nM IXS
2VA6 ic50 = 590.0 nM H24
2VA7 ic50 = 640.0 nM C27
2VIE ic50 = 33.0 nM VG0
2VIJ   C44
2VIY ic50 = 1.8 uM VG3
2VIZ ic50 = 605.0 nM VG4
2VJ6 ic50 = 13.0 nM VG5
2VJ7 ic50 = 40.0 nM VG6
2VJ9 ic50 = 180.0 nM VG7
2VKM Ki = 1.8 nM BSD
2VNM ic50 = 3.0 nM CM8
2VNN ic50 = 2.0 nM CM7
2WEZ ic50 = 0.023 uM ZYE
2WF0 ic50 = 0.21 uM ZY0
2WF1 ic50 = 0.0020 uM ZY1
2WF2 ic50 = 0.026 uM ZY2
2WF3 ic50 = 0.019 uM ZY3
2WF4 ic50 = 13.0 nM ZY4
2WJO   QUD
2XFI ic50 = 15.0 nM XFI
2XFJ ic50 = 13.0 nM VG5
2XFK ic50 = 3.0 nM AA9
2ZDZ ic50 = 0.7 uM 310
2ZE1 ic50 = 0.6 uM 411
2ZHR   GLU-VAL-ASN-LOL-ALQ-ALA-GLU-PHE
3BRA Kd = 2000.0 uM AEF
3BUF Kd = 800.0 uM AEG
3BUG Kd = 660.0 uM AEH
3BUH Kd = 220.0 uM AED
3CIB ic50 = 14.0 nM 314
3CIC ic50 = 3.0 nM 316
3CID ic50 = 5.0 nM 318
3CKP Ki = 5.001 uM 012
3DUY ic50 = 1.4 uM AFJ
3DV1 ic50 = 0.59 uM AR9
3DV5 ic50 = 0.027 uM BAV
3EXO ic50 = 24.0 uM 5MS
3FKT ic50 = 2.8 uM SII
3HVG ic50 ~ 2.0 mM EV0
3HW1 ic50 = 0.87 mM EV2
3I25 Ki = 3.1 nM MV7
3IGB ic50 = 38.0 uM 454
3IN3 ic50 = 0.06 uM 472
3IN4 ic50 = 0.04 uM BX2
3IND ic50 = 1.53 uM 593
3INE ic50 = 0.17 uM X17
3INF ic50 = 0.04 uM X45
3INH ic50 = 0.02 uM 569
3IVH ic50 = 47.0 nM 1LI
3IVI ic50 = 12.0 nM 2LI
3IXJ ic50 = 0.32 nM 586
3IXK ic50 = 6.6 nM 929
3K5C ic50 = 17.0 nM 0BI
3K5F ic50 = 3.7 uM AYH
3K5G ic50 = 0.0025 uM BJC
3KMX Kd = 15.0 uM G00
3KMY Kd = 32.0 uM D8Y
3KN0 Kd = 100.0 uM 3TO
3L38 ic50 = 0.1 uM 879
3L3A ic50 = 0.42 uM 625
3L58 ic50 = 8.0 nM CS5
3L59 Kd = 200.0 uM BDJ
3L5B Kd = 123.0 uM BDO
3L5C ic50 = 7000.0 nM BDQ
3L5D ic50 ~ 78000.0 nM BDV
3L5E ic50 = 27.0 nM BDW
3L5F ic50 = 605.0 nM BDX
3LHG ic50 = 0.02 uM Z81
3LNK ic50 = 1150.0 nM 74A
3LPI ic50 = 5.0 nM Z74
3LPJ ic50 = 120.0 nM Z75
3LPK Ki = 0.8 nM Z76
3MSJ ic50 = 770.0 uM EV3
3MSK ic50 = 26.0 uM EV4
3MSL ic50 = 7.0 uM EV5
3NSH ic50 = 470.0 nM 957
3OHF ic50 = 94.0 nM 3HF
3OHH ic50 = 18.0 nM 3HH
3OOZ ic50 = 0.014 uM ZOO
3PI5 ic50 = 0.95 uM 3P5
3QBH ic50 = 0.15 uM QBH
3RSV ic50 = 7.0E-4 uM 3RS
3RSX Kd = 38.8 uM RSV
3RU1 Kd = 14.2 uM 3RU
3S7L ic50 = 0.08 uM 591
3S7M ic50 = 0.06 uM 532