Ki Summary

Reaction Details

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Target

Bile acid receptor

Ligand

BDBM225943

Substrate/Competitor

n/a

Meas. Tech.

Scintillation Proximity Assay (SPA)

7.4±n/a

IC50

45±n/a nM

Comments

extracted

Citation

D3R, DD Drug Design Data Resource Grand Challenge 2 Dataset: FXR - Farnesoid X Receptor D3R D3R Publication Date 4/13/2017

More Info.:

Get all data from this article, Assay Method

Bile acid receptor

Name:

Bile acid receptor

Synonyms:

BAR | Bile acid receptor FXR | FXR | Farnesol receptor HRR-1 | HRR1 | NR1H4 | NR1H4_HUMAN | Nuclear receptor subfamily 1 group H member 4 | RIP14 | RXR-interacting protein 14 | Retinoid X receptor-interacting protein 14 | farnesoid x receptor

Type:

Nuclear Receptor

Mol. Mass.:

55916.24

Organism:

Homo sapiens (Human)

Description:

Q96RI1

Residue:

486

Sequence:

MVMQFQGLENPIQISPHCSCTPSGFFMEMMSMKPAKGVLTEQVAGPLGQNLEVEPYSQYS
NVQFPQVQPQISSSSYYSNLGFYPQQPEEWYSPGIYELRRMPAETLYQGETEVAEMPVTK
KPRMGASAGRIKGDELCVVCGDRASGYHYNALTCEGCKGFFRRSITKNAVYKCKNGGNCV
MDMYMRRKCQECRLRKCKEMGMLAECMYTGLLTEIQCKSKRLRKNVKQHADQTVNEDSEG
RDLRQVTSTTKSCREKTELTPDQQTLLHFIMDSYNKQRMPQEITNKILKEEFSAEENFLI
LTEMATNHVQVLVEFTKKLPGFQTLDHEDQIALLKGSAVEAMFLRSAEIFNKKLPSGHSD
LLEERIRNSGISDEYITPMFSFYKSIGELKMTQEEYALLTAIVILSPDRQYIKDREAVEK
LQEPLLDVLQKLCKIHQPENPQHFACLLGRLTELRTFNHHHAEMLMSWRVNDHKFTPLLC
EIWDVQ

BDBM225943

n/a

Name

BDBM225943

Synonyms:

FXR_33

Type

Small Organic Molecule

Emp. Form.

C29H25Cl2N3O5

Mol. Mass.

566.432

SMILES

CC(C)c1onc(c1COc1ccc(c(C)c1)-c1ccc2c(cn(C)c2c1)C(O)=O)-c1c(Cl)c[n+]([O-])cc1Cl |(11.81,8.78,;13.28,9.25,;13.6,10.76,;14.42,8.22,;15.93,8.54,;16.7,7.21,;15.67,6.07,;14.26,6.69,;12.93,5.92,;11.59,6.69,;10.26,5.92,;10.26,4.38,;8.92,3.61,;7.59,4.38,;7.59,5.92,;6.26,6.69,;8.92,6.69,;6.26,3.61,;6.26,2.07,;4.92,1.3,;3.59,2.07,;2.13,1.6,;1.22,2.84,;2.13,4.09,;1.65,5.55,;3.59,3.61,;4.92,4.38,;1.65,.13,;2.68,-1.01,;.14,-.19,;15.99,4.56,;17.45,4.08,;18.6,5.11,;17.77,2.58,;16.63,1.55,;16.95,.04,;15.16,2.02,;14.84,3.53,;13.38,4.01,)|

Structure