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:

Go to the GPCR, ligand, or experimental data tables.
Go to the experimental data table for text mining information in PubMed ID column.
Go to the GPCR page and check other ligands which interact with it.
Go to the ligand page and check other GPCRs which it interacts with.
Go back to previous page.

GPCR

Name	C-C chemokine receptor type 1
Species	Homo sapiens (Human)
Gene	CCR1
Synonym	macrophage inflammatory protein-1 alpha receptor MIP-1alpha-R MIP-1alpha/RANTES MIP-1alphaR MIP1aR RANTES-R Macrophage inflammatory protein 1-alpha receptor LD78 receptor HM145 C-C CKR-1 CC CKR1 CC-CKR-1 CCR-1 CCR1 CD191 CKR1 CMKBR1 [ Show all ]
Disease	Autoimmune diabetes Rheumatoid arthritis Chronic obstructive pulmonary disease
Length	355
Amino acid sequence	METPNTTEDYDTTTEFDYGDATPCQKVNERAFGAQLLPPLYSLVFVIGLVGNILVVLVLVQYKRLKNMTSIYLLNLAISDLLFLFTLPFWIDYKLKDDWVFGDAMCKILSGFYYTGLYSEIFFIILLTIDRYLAIVHAVFALRARTVTFGVITSIIIWALAILASMPGLYFSKTQWEFTHHTCSLHFPHESLREWKLFQALKLNLFGLVLPLLVMIICYTGIIKILLRRPNEKKSKAVRLIFVIMIIFFLFWTPYNLTILISVFQDFLFTHECEQSRHLDLAVQVTEVIAYTHCCVNPVIYAFVGERFRKYLRQLFHRRVAVHLVKWLPFLSVDRLERVSSTSPSTGEHELSAGF
UniProt	P32246
Protein Data Bank	N/A
GPCR-HGmod model	P32246
3D structure model	This predicted structure model is from GPCR-EXP P32246.
BioLiP	N/A
Therapeutic Target Database	T16016
ChEMBL	CHEMBL2413
IUPHAR	58
DrugBank	N/A

Ligand

Name	Neocuproine
Molecular formula	C14H12N2
IUPAC name	2,9-dimethyl-1,10-phenanthroline
Molecular weight	208.264
Hydrogen bond acceptor	2
Hydrogen bond donor	0
XlogP	3.3
Synonyms	2,10-dimethyl-1,9-phenanthroline RP26431 2,9-dimethylpyridino[3,2-h]quinoline TR-017688 7296-20-0 (mono-hydrochloride) AK134888 BRD-K16598630-001-05-7 CS-W004563 FT-0080775 KB-144406 MLS001194484 Neocuproine hemihydrate Neocuproine, Vetec(TM) reagent grade, 98% 2,9-Dimethyl-1,10- phenanthroline SC-18587 34302-69-7 ZB003947 A827529 ANW-41947 CD-1247 DMPHEN HMS2230M06 KSC496I5N NCI60_003986 NSC4280 2,9-Dimethyl-o-phenanthroline ST013881 484-11-7 (anhydrous) AC1L22VM BCP18357 CHEMBL375781 EINECS 207-601-9 IYRGXJIJGHOCFS-UHFFFAOYSA-N MCULE-3651567163 Neocuproin 1, 2,9-dimethyl- 2,10-phenanthroline RTR-017688 3,6-Dimethyl-4,5-diazaphenanthrene UNII-8E7D2SH3BV 8E7D2SH3BV AKOS000511700 CCG-16034 CTK3J6456 FT-0610770 KS-00000VG9 MolPort-001-786-869 neocuproine monohydrochloride NSC 4280 2,9-Dimethyl-1,10-phenanthroline SCHEMBL124563 41066-08-4 (hydrochloride) ZINC119332 AB00443806-10 AS-14894 CHEBI:91222 DNDI1343110 HMS3373K19 KUC107774N NCIMech_000034 1,10-Phenanthroline, 2,9-dimethyl- Oprea1_068014 2,9-Dimethylphenanthroline ST2401773 AJ-11566 BDBM64740 cid_65237 EU-0036872 J-610070 MFCD00149306 2,9-di-methyl-1,10-phenanthroline SBB008718 3,6-dimethyl-4,5-phenanthroline Z2301294930 A-8054 AN-21377 CCG-35468 D0771 GNF-PF-5611 KSC-09-264B NCGC00245843-01 Neocuproine, >=98% NSC-4280 2,9-DIMETHYL-1,10-PHENANTHROLINE, REAGENT (ACS) SMR000555011 484-11-7 AB00443806-12 BC220904 DTXSID5060065 I14-1768 LS-175089 neo-Cuproin [ Show all ]
Inchi Key	IYRGXJIJGHOCFS-UHFFFAOYSA-N
Inchi ID	InChI=1S/C14H12N2/c1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9/h3-8H,1-2H3
PubChem CID	65237
ChEMBL	CHEMBL375781
IUPHAR	N/A
BindingDB	64740
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
EC50	1584.89 nM	PMID22957890	BindingDB,ChEMBL
EC50	1600.0 nM	PMID22957890	BindingDB,ChEMBL
FC	3.7 -	PMID22957890	ChEMBL
IC50	<1000000.0 nM	PMID22957890	BindingDB,ChEMBL
IC50	>1000000.0 nM	PMID22957890	ChEMBL
Ratio EC50	3.8 -	PMID22957890	ChEMBL

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