BioLiP

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●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

BioLiP

PDB

BioLiP

PDB CCD ID:

MKA

Number of entries in BioLiP:

Chemical formula:

C22 H25 F N4 O2

InChI:

InChI=1S/C22H25FN4O2/c1-15(24-21(28)16-6-8-17(23)9-7-16)14-26-12-10-18(11-13-26)27-20-5-3-2-4-19(20)25-22(27)29/h2-9,15,18H,10-14H2,1H3,(H,24,28)(H,25,29)/t15-/m0/s1

InChIKey:

KKKBWVASRHMJPO-HNNXBMFYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c4ccc3c(N(C2CCN(CC(C)NC(=O)c1ccc(cc1)F)CC2)C(=O)N3)c4
OpenEye OEToolkits 2.0.7	CC(CN1CCC(CC1)N2c3ccccc3NC2=O)NC(=O)c4ccc(cc4)F
CACTVS 3.385	C[CH](CN1CCC(CC1)N2C(=O)Nc3ccccc23)NC(=O)c4ccc(F)cc4
OpenEye OEToolkits 2.0.7	C[C@@H](CN1CCC(CC1)N2c3ccccc3NC2=O)NC(=O)c4ccc(cc4)F
CACTVS 3.385	C[C@@H](CN1CCC(CC1)N2C(=O)Nc3ccccc23)NC(=O)c4ccc(F)cc4

Name:

4-fluoro-N-{(2S)-1-[4-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl}benzamide

ChEMBL:

CHEMBL5078848

Reference:

Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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