FAIRMol

MK170

ID 610

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (7)
2D structure

SMILES: O[n+]1onc(-c2ccccc2)c1C[NH+]1CCN(c2ncnc3[nH]cnc23)CC1

Formula: C18H20N8O2+2 | MW: 380.41200000000015

LogP: -0.5621999999999994 | TPSA: 112.28

HBA/HBD: 7/3 | RotB: 4

InChIKey: MAJDBNVFCFDDTA-UHFFFAOYSA-O

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern Pyrimidine Clear highlight

Bio motif

ATP mimic purine ATP mimic pyrimidine H-bond acceptor N ×7 H-bond acceptor O H-bond donor ×3 Gatekeeper aromatic P-gp efflux flag

Functional group

Tertiary amine

Ring system

Benzene Purine Imidazole Piperazine Pyrimidine Adenine Hexahydropyrimidine Tetrahydropyrimidine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.999804-
DOCK_BASE_INTER_RANK-0.919227-
DOCK_BASE_INTER_RANK-0.920788-
DOCK_BASE_INTER_RANK-1.073560-
DOCK_BASE_INTER_RANK-1.135390-
DOCK_BASE_INTER_RANK-1.048000-
DOCK_BASE_INTER_RANK-0.775031-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID18-
DOCK_FINAL_RANK3.801166-
DOCK_FINAL_RANK3.637448-
DOCK_FINAL_RANK2.308257-
DOCK_FINAL_RANK2.580775-
DOCK_FINAL_RANK0.637134-
DOCK_FINAL_RANK6.065889-
DOCK_FINAL_RANK2.289569-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:GLY501-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:ILE1391-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU2631-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LYS161-
DOCK_IFP::A:LYS1781-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET2331-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER1121-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL2371-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL91-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE761-
DOCK_IFP::B:MET781-
DOCK_IFP::B:SER741-
DOCK_IFP::B:TYR491-
DOCK_IFP::D:ARG2871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.703810-
DOCK_MAX_CLASH_OVERLAP0.703812-
DOCK_MAX_CLASH_OVERLAP0.736079-
DOCK_MAX_CLASH_OVERLAP0.736193-
DOCK_MAX_CLASH_OVERLAP0.703844-
DOCK_MAX_CLASH_OVERLAP0.736087-
DOCK_MAX_CLASH_OVERLAP0.703829-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK3.714094-
DOCK_PRE_RANK3.585408-
DOCK_PRE_RANK2.259307-
DOCK_PRE_RANK2.530573-
DOCK_PRE_RANK0.586846-
DOCK_PRE_RANK6.004100-
DOCK_PRE_RANK2.243226-
DOCK_PRIMARY_POSE_ID329-
DOCK_PRIMARY_POSE_ID993-
DOCK_PRIMARY_POSE_ID2291-
DOCK_PRIMARY_POSE_ID2956-
DOCK_PRIMARY_POSE_ID4997-
DOCK_PRIMARY_POSE_ID7672-
DOCK_PRIMARY_POSE_ID11800-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t01-
DOCK_REPORT_IDselection_import_t02-
DOCK_REPORT_IDselection_import_t04-
DOCK_REPORT_IDselection_import_t05-
DOCK_REPORT_IDselection_import_t08-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t18-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:GLU31;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:TRP25;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:GLU31;A:ILE139;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:THR137;A:TRP25;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:TYR191;A:TYR194;A:VAL237-
DOCK_RESIDUE_CONTACTSA:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:LYS16;A:NDP302;A:PHE113;A:SER111;A:SER112;A:TYR194;A:VAL230;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ARG14;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:LEU263;A:LYS178;A:MET163;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:SER95;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:MET78;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSA:CYS52;A:GLU18;A:GLY13;A:GLY49;A:GLY50;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53-
DOCK_SCAFFOLDc1ccc(-c2no[nH+]c2C[NH+]2CCN(c3ncnc4[nH]cnc34)CC2)cc1-
DOCK_SCAFFOLDc1ccc(-c2no[nH+]c2C[NH+]2CCN(c3ncnc4[nH]cnc34)CC2)cc1-
DOCK_SCAFFOLDc1ccc(-c2no[nH+]c2C[NH+]2CCN(c3ncnc4nc[nH]c34)CC2)cc1-
DOCK_SCAFFOLDc1ccc(-c2no[nH+]c2C[NH+]2CCN(c3ncnc4nc[nH]c34)CC2)cc1-
DOCK_SCAFFOLDc1ccc(-c2no[nH+]c2C[NH+]2CCN(c3ncnc4[nH]cnc34)CC2)cc1-
DOCK_SCAFFOLDc1ccc(-c2no[nH+]c2C[NH+]2CCN(c3ncnc4nc[nH]c34)CC2)cc1-
DOCK_SCAFFOLDc1ccc(-c2no[nH+]c2C[NH+]2CCN(c3ncnc4[nH]cnc34)CC2)cc1-
DOCK_SCORE-26.761400-
DOCK_SCORE-24.911100-
DOCK_SCORE-25.947500-
DOCK_SCORE-31.965700-
DOCK_SCORE-32.995200-
DOCK_SCORE-29.010200-
DOCK_SCORE-23.789400-
DOCK_SCORE_INTER-27.994500-
DOCK_SCORE_INTER-25.738400-
DOCK_SCORE_INTER-25.782100-
DOCK_SCORE_INTER-30.059600-
DOCK_SCORE_INTER-31.790800-
DOCK_SCORE_INTER-29.344000-
DOCK_SCORE_INTER-21.700900-
DOCK_SCORE_INTER_KCAL-6.686374-
DOCK_SCORE_INTER_KCAL-6.147514-
DOCK_SCORE_INTER_KCAL-6.157951-
DOCK_SCORE_INTER_KCAL-7.179615-
DOCK_SCORE_INTER_KCAL-7.593105-
DOCK_SCORE_INTER_KCAL-7.008697-
DOCK_SCORE_INTER_KCAL-5.183173-
DOCK_SCORE_INTER_NORM-0.999804-
DOCK_SCORE_INTER_NORM-0.919227-
DOCK_SCORE_INTER_NORM-0.920788-
DOCK_SCORE_INTER_NORM-1.073560-
DOCK_SCORE_INTER_NORM-1.135390-
DOCK_SCORE_INTER_NORM-1.048000-
DOCK_SCORE_INTER_NORM-0.775031-
DOCK_SCORE_INTRA1.233130-
DOCK_SCORE_INTRA0.827302-
DOCK_SCORE_INTRA-0.165400-
DOCK_SCORE_INTRA-1.906150-
DOCK_SCORE_INTRA-1.204410-
DOCK_SCORE_INTRA0.333846-
DOCK_SCORE_INTRA-2.088510-
DOCK_SCORE_INTRA_KCAL0.294528-
DOCK_SCORE_INTRA_KCAL0.197598-
DOCK_SCORE_INTRA_KCAL-0.039505-
DOCK_SCORE_INTRA_KCAL-0.455276-
DOCK_SCORE_INTRA_KCAL-0.287669-
DOCK_SCORE_INTRA_KCAL0.079738-
DOCK_SCORE_INTRA_KCAL-0.498832-
DOCK_SCORE_INTRA_NORM0.044040-
DOCK_SCORE_INTRA_NORM0.029546-
DOCK_SCORE_INTRA_NORM-0.005907-
DOCK_SCORE_INTRA_NORM-0.068077-
DOCK_SCORE_INTRA_NORM-0.043014-
DOCK_SCORE_INTRA_NORM0.011923-
DOCK_SCORE_INTRA_NORM-0.074590-
DOCK_SCORE_KCAL-6.391853-
DOCK_SCORE_KCAL-5.949917-
DOCK_SCORE_KCAL-6.197457-
DOCK_SCORE_KCAL-7.634880-
DOCK_SCORE_KCAL-7.880772-
DOCK_SCORE_KCAL-6.928970-
DOCK_SCORE_KCAL-5.682003-
DOCK_SCORE_NORM-0.955764-
DOCK_SCORE_NORM-0.889681-
DOCK_SCORE_NORM-0.926695-
DOCK_SCORE_NORM-1.141630-
DOCK_SCORE_NORM-1.178400-
DOCK_SCORE_NORM-1.036080-
DOCK_SCORE_NORM-0.849621-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET01_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET02_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET04_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET05_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET08_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET12_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET18_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC18H20N8O2+2-
DOCK_SOURCE_FORMULAC18H20N8O2+2-
DOCK_SOURCE_FORMULAC18H20N8O2+2-
DOCK_SOURCE_FORMULAC18H20N8O2+2-
DOCK_SOURCE_FORMULAC18H20N8O2+2-
DOCK_SOURCE_FORMULAC18H20N8O2+2-
DOCK_SOURCE_FORMULAC18H20N8O2+2-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_LOGP-0.562200-
DOCK_SOURCE_LOGP-0.562200-
DOCK_SOURCE_LOGP-0.562200-
DOCK_SOURCE_LOGP-0.562200-
DOCK_SOURCE_LOGP-0.562200-
DOCK_SOURCE_LOGP-0.562200-
DOCK_SOURCE_LOGP-0.562200-
DOCK_SOURCE_MW380.412000-
DOCK_SOURCE_MW380.412000-
DOCK_SOURCE_MW380.412000-
DOCK_SOURCE_MW380.412000-
DOCK_SOURCE_MW380.412000-
DOCK_SOURCE_MW380.412000-
DOCK_SOURCE_MW380.412000-
DOCK_SOURCE_NAMEMK170-
DOCK_SOURCE_NAMEMK170-
DOCK_SOURCE_NAMEMK170-
DOCK_SOURCE_NAMEMK170-
DOCK_SOURCE_NAMEMK170-
DOCK_SOURCE_NAMEMK170-
DOCK_SOURCE_NAMEMK170-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA112.280000-
DOCK_SOURCE_TPSA112.280000-
DOCK_SOURCE_TPSA112.280000-
DOCK_SOURCE_TPSA112.280000-
DOCK_SOURCE_TPSA112.280000-
DOCK_SOURCE_TPSA112.280000-
DOCK_SOURCE_TPSA112.280000-
DOCK_STRAIN_DELTA50.790149-
DOCK_STRAIN_DELTA35.764410-
DOCK_STRAIN_DELTA34.256086-
DOCK_STRAIN_DELTA34.873319-
DOCK_STRAIN_DELTA34.915257-
DOCK_STRAIN_DELTA40.266022-
DOCK_STRAIN_DELTA32.945581-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT01-
DOCK_TARGETT02-
DOCK_TARGETT04-
DOCK_TARGETT05-
DOCK_TARGETT08-
DOCK_TARGETT12-
DOCK_TARGETT18-
EXACT_MASS380.16982472018003Da
FORMULAC18H20N8O2+2-
HBA7-
HBD3-
LOGP-0.5621999999999994-
MOL_WEIGHT380.41200000000015g/mol
QED_SCORE0.406879045994556-
ROTATABLE_BONDS4-
TPSA112.28A^2

Docking across targets

This compound is global in the current database. Below you can review all docking experiments and targets that contain imported poses for it, which is the basis for reverse docking analysis.

Open primary docking pose Docking experiments Reverse docking explorer Protein structures Docking IFP projection
TargetExperimentReportPosesBest rankBest scoreNative overlapNative recallRMSD
T08 T08 selection_import_t08 1
native pose available
 0.6371342073983419 -32.9952 15 0.79 - Best pose
T18 T18 selection_import_t18 1
native pose available
 2.2895694425229127 -23.7894 8 0.62 - Best pose
T04 T04 selection_import_t04 1
native pose available
 2.3082574907523856 -25.9475 10 0.53 - Best pose
T05 T05 selection_import_t05 1
native pose available
 2.5807754920688057 -31.9657 11 0.65 - Best pose
T02 T02 selection_import_t02 1
native pose available
 3.6374475031643327 -24.9111 11 0.52 - Best pose
T01 T01 selection_import_t01 1
native pose available
 3.801166302435172 -26.7614 11 0.52 - Best pose
T12 T12 selection_import_t12 1
native pose available
 6.065888531659836 -29.0102 15 0.94 - Best pose
T08 — T08 1 poses · report selection_import_t08
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
256 0.6371342073983419 -1.13539 -32.9952 5 17 15 0.79 0.17 0.40 0.60 - no geometry warning; 11 clashes; 3 protein contact clashes; 4 cofactor-context clashes; high strain Δ 34.9 Open pose
T18 — T18 1 poses · report selection_import_t18
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
279 2.2895694425229127 -0.775031 -23.7894 6 14 8 0.62 - - - - no geometry warning; 9 clashes; 1 protein clash; high strain Δ 32.9 Open pose
T04 — T04 1 poses · report selection_import_t04
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
258 2.3082574907523856 -0.920788 -25.9475 2 11 10 0.53 0.17 0.20 0.20 - no geometry warning; 10 clashes; 1 protein clash; 1 cofactor-context clash; high strain Δ 34.3 Open pose
T05 — T05 1 poses · report selection_import_t05
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
246 2.5807754920688057 -1.07356 -31.9657 8 13 11 0.65 0.43 0.67 0.80 - no geometry warning; 11 clashes; 2 protein clashes; 2 cofactor-context clashes; high strain Δ 34.9 Open pose
T02 — T02 1 poses · report selection_import_t02
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
315 3.6374475031643327 -0.919227 -24.9111 8 16 11 0.52 0.00 0.20 0.20 - no geometry warning; 8 clashes; 2 protein clashes; high strain Δ 35.8 Open pose
T01 — T01 1 poses · report selection_import_t01
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
329 3.801166302435172 -0.999804 -26.7614 6 15 11 0.52 0.00 0.20 0.20 - no geometry warning; 10 clashes; 2 protein clashes; high strain Δ 50.8 Open pose
T12 — T12 1 poses · report selection_import_t12
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
220 6.065888531659836 -1.048 -29.0102 13 17 15 0.94 0.58 0.60 0.60 - no geometry warning; 11 clashes; 4 protein clashes; high strain Δ 40.3 Open pose
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Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
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Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

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ADMET Profile

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

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3D Conformer

ETKDGv3 conformer generation with UFF minimisation. Rendered with 3Dmol.js.

Open receptor–ligand complex
This docking hit has a stored pose-level complex analysis page with clickable hydrogen bonds, π–π contacts, hydrophobic contacts, and clash inspection.
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