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Assay Detail

CHEMBL3885745

Review assay metadata, readout intent, target linkage, and publication context from the same page.

Binding
Recombinant Factor Xa was immobilized on a Biacore CM5 chip at 25 degrees C with a flow rate of 10 uL/min using amine coupling 10 mM NaPP, pH 7,4, according to Biacore standard protocol. Factor Xa was applied at a concentration of 10 ug/mL. Contact time between 6-10 min, depending on the stability of the protein.Kinetic titration experiments were performed at 25 degrees C with a flow rate of 30 uL/min, a sample contact time of 120 s and a dissociation time of 300 s in running buffer containing 2% DMSO. Solvent correction cycles (eight correction points, 1.4% - 2.8% DMSO) were run at the beginning, in the middle and the end of the successive series. For surface conditioning ten start-up cycles (buffer injections) were run. Data points were collected at a sample rate of 10 Hz. Data sets were processed and analyzed using the software Biacore 4000 Evaluation. Solvent corrected and double-referenced association and dissociation phase data were fitted to a simple 1:1 interaction model with mass transport limitations
ChEMBL ↗
134
Total Activities
50
Compounds Tested
4
Activity Types
20
Assay Parameters

Assay Information

Assay Type Binding
Organism Homo sapiens
Confidence 9 — Direct single protein target
Curated By Autocuration

Target

Coagulation factor X (CHEMBL244) ↗
Type SINGLE PROTEIN
Organism Homo sapiens

Publication

K4DD drug target binding kinetics data
Doris A.Schuetz, Wilhelmus Egbertus Arnout de Witte, Yin Cheong Wong, Bernhard Knasmueller, Lars Richter, Daria B. Kokh, S. Kashif Sadiq, Reggie Bosma, Indira Nederpelt, Laura H. Heitman, Elena Segala, Marta Amaral, Dong Guo, Dorothee Andres, Victoria Georgi, Leigh A. Stoddart, Steve Hill, Robert M. Cooke, Chris De Graaf, Rob Leurs, Matthias Frech, Rebecca C. Wade, Elizabeth Cunera Mariade Lange, Adriaan P. IJzerman, Anke Müller-Fahrnow, Gerhard F. Ecker

· DOI

Activity Statistics

Type Count Avg pChEMBL Best pChEMBL
k_off 42 - -
kon 42 - -
Kd 42 7.86 9.33
KDss 8 - -

Assay Parameters

Parameter Type Value Units Text
assay_method assay_method - — SPR
data_collection_rate data_collection_rate 10.0 Hz —
fitting_model fitting_model - — 1:1 + mass transport
fitting_parameter_offset fitting_parameter_offset - — constant
fitting_parameter_rmax fitting_parameter_rmax - — global
immobilization_buffer_composition immobilization_buffer_composition - — HBSN 7,4
immobilization_chip_used immobilization_chip_used - — CM5
immobilization_contact_time immobilization_contact_time 60.0 s —
immobilization_flow_rate immobilization_flow_rate 10.0 uL/min —
immobilization_method immobilization_method - — Amine coupling
immobilization_ph immobilization_ph 7.4 — —
immobilization_temperature immobilization_temperature 25.0 degree C —
instrument instrument - — Biacore 4000
protein_molecular_weight protein_molecular_weight 54.7 kDa —
protein_mutation_type protein_mutation_type - — native protein
reference1_fraction_active reference1_fraction_active 40.0 % —
reference1_molecular_weight reference1_molecular_weight 455.95 g/mol —
reference1_name reference1_name - — K4DD_Bayer_004
reference1_ru_max reference1_ru_max 18.0 RU —
regeneration_contact_time regeneration_contact_time 30.0 s —

Compounds Tested

Compound Name Phase Activities Best pChEMBL
CHEMBL3986101 — — 3 9.33
CHEMBL364284 — — 3 9.26
CHEMBL194186 — — 3 8.90
CHEMBL3972799 — — 3 8.82
CHEMBL3910588 — — 3 8.73
CHEMBL3904655 — — 3 8.70
CHEMBL197377 — — 3 8.70
CHEMBL48813 — — 3 8.64
CHEMBL196539 — — 3 8.64
CHEMBL3968842 — — 3 8.56
CHEMBL370614 — — 3 8.43
CHEMBL3958789 — — 3 8.42
CHEMBL3960154 — — 3 8.34
CHEMBL196162 — — 3 8.31
CHEMBL1235423 — — 3 8.31
CHEMBL564248 — — 3 8.23
CHEMBL190142 — — 3 8.16
CHEMBL3961484 — — 3 8.14
CHEMBL372956 — — 3 8.11
CHEMBL3907419 — — 3 7.88
CHEMBL198654 — — 3 7.81
CHEMBL196551 — — 3 7.75
CHEMBL381866 — — 3 7.74
CHEMBL3304291 — — 3 7.73
CHEMBL196492 — — 3 7.68
CHEMBL550453 — — 3 7.68
CHEMBL93087 — — 3 7.64
CHEMBL194810 — — 3 7.48
CHEMBL3305961 — — 3 7.47
CHEMBL3912108 — — 3 7.43

Activity Data

Compound Name Type Rel. Value Units pChEMBL
CHEMBL3986101 — Kd = 0.465 nM 9.33
CHEMBL364284 — Kd = 0.55 nM 9.26
CHEMBL194186 — Kd = 1.262 nM 8.90
CHEMBL3972799 — Kd = 1.529 nM 8.82
CHEMBL3910588 — Kd = 1.88 nM 8.73
CHEMBL3904655 — Kd = 2.014 nM 8.70
CHEMBL197377 — Kd = 1.985 nM 8.70
CHEMBL48813 — Kd = 2.281 nM 8.64
CHEMBL196539 — Kd = 2.3 nM 8.64
CHEMBL3968842 — Kd = 2.78 nM 8.56
CHEMBL370614 — Kd = 3.72 nM 8.43
CHEMBL3958789 — Kd = 3.808 nM 8.42
CHEMBL3960154 — Kd = 4.565 nM 8.34
CHEMBL1235423 — Kd = 4.938 nM 8.31
CHEMBL196162 — Kd = 4.913 nM 8.31
CHEMBL564248 — Kd = 5.855 nM 8.23
CHEMBL190142 — Kd = 6.835 nM 8.16
CHEMBL3961484 — Kd = 7.252 nM 8.14
CHEMBL372956 — Kd = 7.76 nM 8.11
CHEMBL3907419 — Kd = 13.07 nM 7.88
CHEMBL198654 — Kd = 15.61 nM 7.81
CHEMBL196551 — Kd = 17.91 nM 7.75
CHEMBL381866 — Kd = 18.4 nM 7.74
CHEMBL3304291 — Kd = 18.54 nM 7.73
CHEMBL550453 — Kd = 20.99 nM 7.68
CHEMBL196492 — Kd = 20.9 nM 7.68
CHEMBL93087 — Kd = 23.05 nM 7.64
CHEMBL194810 — Kd = 33.12 nM 7.48
CHEMBL3305961 — Kd = 34.21 nM 7.47
CHEMBL3912108 — Kd = 37.4 nM 7.43
CHEMBL3928201 — Kd = 37.2 nM 7.43
CHEMBL3959350 — Kd = 37.93 nM 7.42
CHEMBL197624 — Kd = 45.75 nM 7.34
CHEMBL436293 — Kd = 53.94 nM 7.27
CHEMBL3957468 — Kd = 77.49 nM 7.11
CHEMBL316053 — Kd = 85.35 nM 7.07
CHEMBL46618 OTAMIXABAN Kd = 89.31 nM 7.05
CHEMBL3956658 — Kd = 130.65 nM 6.88
CHEMBL371106 — Kd = 172.5 nM 6.76
CHEMBL120413 — Kd = 192.45 nM 6.72
CHEMBL372568 — Kd = 311.0 nM 6.51
CHEMBL3942651 — Kd = 2387.5 nM 5.62
CHEMBL198654 — kon = 3020000.0 Ms-1 -
CHEMBL196492 — k_off = 0.0731 s-1 -
CHEMBL3972799 — k_off = 0.00414 s-1 -
CHEMBL197547 — KDss = 2.89e-08 M -
CHEMBL3912108 — k_off = 0.005825 s-1 -
CHEMBL372568 — k_off = 0.05235 s-1 -
CHEMBL3958789 — kon = 9000000.0 Ms-1 -
CHEMBL197377 — k_off = 0.0744 s-1 -