Zhang Lab

University of Michigan

Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only

Online Services

●I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●DMFold ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred

●TM-score ●TM-align ●US-align ●MM-align ●RNA-align ●NW-align ●LS-align ●EDTSurf ●MVP ●MVP-Fit ●SPICKER ●HAAD ●PSSpred ●3DRobot ●MR-REX ●I-TASSER-MR ●SVMSEQ ●NeBcon ●ResPRE ●TripletRes ●DeepPotential ●WDL-RF ●ATPbind ●DockRMSD ●DeepMSA ●FASPR ●EM-Refiner ●GPU-I-TASSER

●BioLiP ●E. coli ●GLASS ●GPCR-HGmod ●GPCR-RD ●GPCR-EXP ●Tara-3D ●TM-fold ●DECOYS ●POTENTIAL ●RW/RWplus ●EvoEF ●HPSF ●THE-DB ●ADDRESS ●Alpaca-Antibody ●CASP7 ●CASP8 ●CASP9 ●CASP10 ●CASP11 ●CASP12 ●CASP13 ●CASP14

GLASS

You can:

Check the ligand table for details.
Go to the GPCR list to see GPCRs with which this ligand interacts.
Go to the individual GPCR page for PubMed ID information by text mining.
Download a TSV version of all interaction data.
Go back to previous page.

Ligand

Name	Allopregnanolone
Molecular formula	C21H34O2
IUPAC name	1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
Molecular weight	318.501
Hydrogen bond acceptor	2
Hydrogen bond donor	1
XlogP	4.9
Synonyms	BRN 3211363 D11149 HY-101107 (3alpha,5alpha)-3-hydroxypregnan-20-one Pregnan-20-one, 3-hydroxy-, (3-alpha,5-alpha)- (9CI) 3-alpha-Hydroxy-5-alpha-pregnan-20-one ST082264 3a-Hydroxy-5a-pregnane-20-one 3\|A-OH-DHP 5alpha-Pregnan-3alpha-ol-20-one Allopregnan-3a-ol-20-one BDBM50191342 BPBio1_000728 CHEBI:50169 DSSTox_GSID_46342 (+)-3a-Hydroxy-5a-pregnan-20-one MFCD00003677 1-((3R,5S,8R,9S,10S,13S,14S,17S)-3-Hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone Pregnanolone, (3alpha,5alpha)-isomer 3a,5a-Tetrahydroprogesterone ZINC4081043 3alpha-Hydroxy-5alpha-dihydroprogesterone 516-54-1 8E5D696A-EEBC-495D-A8C9-98FC9A593150 Brexanolone (USAN/INN) CS-6401 EX-A1195 (3a)-Allopregnanolone NCGC00163287-02 3-alpha,5-alpha-Pregnanolone SCHEMBL588060 3a-Hydroxy-5a-dihydroprogesterone 3alpha-OH DHP 5a-Pregnane-3a-ol-20-one AKOS024285177 AURFZBICLPNKBZ-SYBPFIFISA-N C13712 DB11859 LMST02030156 (3\|A)-Allopregnanolone Pregnan-20-one, 3-hydroxy-, (3a,5a)- 3-alpha-tetrahydroprogesterone Tox21_112042 3alpha,5alpha-THP 4-08-00-00664 (Beilstein Handbook Reference) 5alpha-Pregnan-3alpha-ol-20-one, solid Allopregnan-3alpha-ol-20-one BIDD:PXR0069 BRD-K18172896-001-01-7 DSSTox_RID_81546 (1S,2S,7S,11S,14S,15S,5R,10R)-14-acetyl-5-hydroxy-2,15-dimethyltetracyclo[8.7. 0.0<2,7>.0<11,15>]heptadecane MolPort-003-892-356 1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone S39XZ5QV8Y 3a,5a-THP 3alpha-hydroxy-5alpha-pregnan-20-one 516A541 AC-30353 Allotetrahydroprogesterone Brexanolone [USAN] D00VZZ GTPL4108 (3alpha)-Allopregnanolone Pregnan-20-one, 3-hydroxy-, (3-alpha,5-alpha)- 3-alpha,5-alpha-Tetrahydroprogesterone SGE-102 3a-Hydroxy-5a-pregnan-20-one 3\|A-hydroxy-5\|A-pregnan-20-one 5alpha pregnan 3alpha ol 20 one Allopregnalone B7456 CAS-128-20-1 DSSTox_CID_26342 LS-118573 1-((3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethan-1-one Pregnane-3alpha-ol-20-one, 5alpha- 3a,5a-Pregnanolone UNII-S39XZ5QV8Y 3alpha-Hydroxy-5alpha-20-one 5-alpha-Pregnan-20-one, 3-alpha-hydroxy- 5alpha-pregnane-3alpha-ol-20-one Allopregnan-3\|A-ol-20-one Biomol-NT_000266 Brexanolone CHEMBL207538 DTXSID1046342 (3?,5?)-3-Hydroxy-pregnan-20-one NCGC00163287-01 3-a-tetrahydroprogesterone SAGE-547 3a,5a-THPROG 3alpha-hydroxy-5alpha-pregnane-20-one 5a-Pregnan-3a-ol-20-one AC1L3OU1 AN-45490 [ Show all ]
Inchi Key	AURFZBICLPNKBZ-SYBPFIFISA-N
Inchi ID	InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15+,16-,17+,18-,19-,20-,21+/m0/s1
PubChem CID	92786
ChEMBL	CHEMBL207538
IUPHAR	N/A
BindingDB	N/A
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Known GPCRs

You can:

Click GLASS IDs to check the association information.
Click protein names to check details of the GPCRs.
Download a TSV version of all interaction information.

GLASS ID	Name	UniProt	Gene	Species	Length
14916	D(1A) dopamine receptor	P21728	DRD1	Homo sapiens (Human)	446
14915	Neuropeptide S receptor	Q6W5P4	NPSR1	Homo sapiens (Human)	371

zhanglabzhanggroup.org | (734) 647-1549 | 100 Washtenaw Avenue, Ann Arbor, MI 48109-2218