Target Binding Site Detail

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Target General Information
Ligand General Information
Drug Binding Sites of Target
References
Target General Information  Top
Target ID T09185 Target Info
Target Name Epithelial discoidin domain receptor 1 (DDR1)
Synonyms Tyrosine-protein kinase CAK; Tyrosine kinase DDR; TRKE; TRK E; RTK6; Protein-tyrosine kinase RTK-6; Protein-tyrosine kinase 3A; PTK3A; NTRK4; NEP; Mammary carcinoma kinase 10; MCK-10; HGK2; Epithelial discoidin domain-containing receptor 1; EDDR1; Discoidin receptor tyrosine kinase; Cell adhesion kinase; CD167a; CD167 antigen-like family member A
Target Type Patented-recorded Target
Gene Name DDR1
Biochemical Class Kinase
UniProt ID
DDR1_HUMAN
Ligand General Information  Top
Ligand Name 2-[8-(2~{H}-indazol-5-ylcarbonyl)-4-oxidanylidene-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-~{N}-methyl-ethanamide Ligand Info
Canonical SMILES CNC(=O)CN1CN(C2(C1=O)CCN(CC2)C(=O)C3=CC4=C(C=C3)NN=C4)C5=CC=CC=C5
InChI 1S/C24H26N6O3/c1-25-21(31)15-29-16-30(19-5-3-2-4-6-19)24(23(29)33)9-11-28(12-10-24)22(32)17-7-8-20-18(13-17)14-26-27-20/h2-8,13-14H,9-12,15-16H2,1H3,(H,25,31)(H,26,27)
InChIKey QDMKAQVMVBLGFR-UHFFFAOYSA-N
PubChem Compound ID 134540391
Drug Binding Sites of Target  Top
PDB ID: 6FEW      DDR1, 2-[8-(1H-indazole-5-carbonyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide, 1.440A, P1211, Rfree=24.1%
Method X-ray diffraction Resolution 1.44 Å Mutation No [1]
PDB Sequence
VDFPRSRLRF
612
KEKLGEGQFG
622
EVHLCEVDSP
632
QDLVSVRKGH
648
PLLVAVKILR
658

PDATKNARND
668
FLKEVKIMSR
678
LKDPNIIRLL
688
GVCVQDDPLC
698
MITDYMENGD
708

LNQFLSAHQL
718
EDKAAPTISY
740
PMLLHVAAQI
750
ASGMRYLATL
760
NFVHRDLATR
770

NCLVGENFTI
780
KIADFGMSRN
790
LYAGDYYRVQ
800
GRAVLPIRWM
810
AWECILMGKF
820

TTASDVWAFG
830
VTLWEVLMLC
840
RAQPFGQLTD
850
EQVIENAGEF
860
FRDQGRQVYL
870

SRPPACPQGL
880
YELMLRCWSR
890
ESEQRPPFSQ
900
LHRFLAEDAL
910
N
Residue
Distance (Å)
LEU616
4.087
GLY617
4.706
VAL624
3.324
ALA653
3.460
VAL654
3.955
LYS655
3.446
GLU672
3.169
MET676
3.267
LEU679
3.975
ILE684
4.599
ILE685
3.651
LEU687
4.754
Residue
Distance (Å)
MET699
3.364
ILE700
3.942
THR701
3.375
ASP702
3.705
TYR703
3.458
MET704
2.903
LEU773
3.669
ILE782
4.115
ALA783
3.178
ASP784
2.944
PHE785
3.303
PDB ID: 6FIL      DDR1, 2-[8-(1H-indazole-5-carbonyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide, 1.730A, P212121, Rfree=24.5%
Method X-ray diffraction Resolution 1.73 Å Mutation No [1]
PDB Sequence
DFPRSRLRFK
613
EKLGEGQFGE
623
VHLCEVDSPP
649
LLVAVKILRP
659
DATKNARNDF
669

LKEVKIMSRL
679
KDPNIIRLLG
689
VCVQDDPLCM
699
ITDYMENGDL
709
NQFLSAHQLE
719

DKAAEGAPGD
729
PTISYPMLLH
739
VAAQIASGMR
749
YLATLNFVHR
759
DLATRNCLVG
769

ENFTIKIADF
779
GMSRNLYAGD
789
YYRVQGRAVL
799
PIRWMAWECI
809
LMGKFTTASD
819

VWAFGVTLWE
829
VLMLCRAQPF
839
GQLTDEQVIE
849
NAGEFFRDQG
859
RQVYLSRPPA
869

CPQGLYELML
879
RCWSRESEQR
889
PPFSQLHRFL
899
AEDALNT
Residue
Distance (Å)
LEU616
3.879
GLY617
4.422
VAL624
3.211
ALA653
3.531
VAL654
4.284
LYS655
3.580
GLU672
3.367
MET676
3.552
LEU679
3.853
ILE684
4.329
ILE685
3.497
LEU687
4.482
Residue
Distance (Å)
MET699
3.469
ILE700
3.958
THR701
3.493
ASP702
3.565
TYR703
3.721
MET704
2.855
LEU767
3.554
ILE776
3.908
ALA777
3.239
ASP778
2.956
PHE779
3.478
References  Top
REF 1 DNA-Encoded Library-Derived DDR1 Inhibitor Prevents Fibrosis and Renal Function Loss in a Genetic Mouse Model of Alport Syndrome. ACS Chem Biol. 2019 Jan 18;14(1):37-49.

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