FAIRMol

KB_HAT_125

ID 83

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

SMILES: Cc1cnc(Nc2cc(Cc3ccccc3)nc(N[C@H]3CC[C@H](O)CC3)n2)s1

Formula: C21H25N5OS | MW: 395.5320000000002

LogP: 4.2913200000000025 | TPSA: 82.96

HBA/HBD: 7/3 | RotB: 6

InChIKey: LHVUZIHFLUPGOR-SAABIXHNSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.

Bio motif

ATP mimic pyrimidine H-bond acceptor N ×3 H-bond donor ×3 Gatekeeper aromatic Ionizable base ×2

Functional group

Secondary amine ×2 Alcohol

Ring system

Benzene Pyrimidine Thiazole Cyclohexane

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.927371-
DOCK_BASE_INTER_RANK-0.891430-
DOCK_BASE_INTER_RANK-0.872416-
DOCK_BASE_INTER_RANK-0.755315-
DOCK_BASE_INTER_RANK-1.372360-
DOCK_BASE_INTER_RANK-0.696089-
DOCK_BASE_INTER_RANK-0.988760-
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_COUNT12.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT10.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID15-
DOCK_EXPERIMENT_ID18-
DOCK_EXPERIMENT_ID19-
DOCK_EXPERIMENT_ID20-
DOCK_EXPERIMENT_ID21-
DOCK_FINAL_RANK0.878730-
DOCK_FINAL_RANK2.114460-
DOCK_FINAL_RANK2.239761-
DOCK_FINAL_RANK2.929604-
DOCK_FINAL_RANK2.600009-
DOCK_FINAL_RANK1.362091-
DOCK_FINAL_RANK2.323412-
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:ARG1161-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:GLY501-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:GLY751-
DOCK_IFP::A:GLY771-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:ILE1061-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1011-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET4001-
DOCK_IFP::A:MET981-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO4621-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:SER461-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR741-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:TYR941-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL581-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA671-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLY661-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:GLY851-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PHE831-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:SER431-
DOCK_IFP::B:SER711-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:TYR461-
DOCK_IFP::B:TYR691-
DOCK_IFP::B:VAL881-
DOCK_IFP::C:ALA3631-
DOCK_IFP::C:ALA3651-
DOCK_IFP::C:ARG2871-
DOCK_IFP::C:ASP3271-
DOCK_IFP::C:CYS571-
DOCK_IFP::C:GLY561-
DOCK_IFP::C:ILE1991-
DOCK_IFP::C:LEU3341-
DOCK_IFP::C:LYS601-
DOCK_IFP::C:MET3331-
DOCK_IFP::C:NDP8001-
DOCK_IFP::C:PHE1821-
DOCK_IFP::C:PHE3671-
DOCK_IFP::C:PRO3361-
DOCK_IFP::C:SER1621-
DOCK_IFP::C:SER3641-
DOCK_IFP::C:THR3351-
DOCK_IFP::C:THR511-
DOCK_IFP::C:VAL551-
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_OVERLAP0.680543-
DOCK_MAX_CLASH_OVERLAP0.680542-
DOCK_MAX_CLASH_OVERLAP0.680527-
DOCK_MAX_CLASH_OVERLAP0.680485-
DOCK_MAX_CLASH_OVERLAP0.680613-
DOCK_MAX_CLASH_OVERLAP0.680577-
DOCK_MAX_CLASH_OVERLAP0.680522-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK0.835248-
DOCK_PRE_RANK2.066961-
DOCK_PRE_RANK2.199155-
DOCK_PRE_RANK2.904626-
DOCK_PRE_RANK2.559932-
DOCK_PRE_RANK1.323068-
DOCK_PRE_RANK2.286440-
DOCK_PRIMARY_POSE_ID134-
DOCK_PRIMARY_POSE_ID6152-
DOCK_PRIMARY_POSE_ID9591-
DOCK_PRIMARY_POSE_ID11626-
DOCK_PRIMARY_POSE_ID12295-
DOCK_PRIMARY_POSE_ID13011-
DOCK_PRIMARY_POSE_ID13647-
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_t10-
DOCK_REPORT_IDselection_import_t15-
DOCK_REPORT_IDselection_import_t18-
DOCK_REPORT_IDselection_import_t19-
DOCK_REPORT_IDselection_import_t20-
DOCK_REPORT_IDselection_import_t21-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:SER60;A:THR137;A:THR57;A:TYR122;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ARG116;A:ARG140;A:ARG144;A:ASN106;A:CYS72;A:GLY73;A:GLY75;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:LEU101;A:SER46;A:THR74;A:TYR49-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA67;B:ALA90;B:ARG74;B:GLY66;B:GLY85;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PHE83;B:PRO212;B:PRO213;B:TYR210;B:TYR69;B:VAL88-
DOCK_RESIDUE_CONTACTSA:CYS52;A:GLU18;A:GLY13;A:GLY49;A:GLY50;A:ILE106;A:ILE339;A:LEU17;A:MET113;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53;A:VAL58-
DOCK_RESIDUE_CONTACTSC:ALA363;C:ALA365;C:ARG287;C:ASP327;C:CYS57;C:GLY56;C:ILE199;C:LEU334;C:LYS60;C:MET333;C:NDP800;C:PHE182;C:PHE367;C:PRO336;C:SER162;C:SER364;C:THR335;C:THR51;C:VAL55-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU467;A:LEU399;A:MET400;A:PHE396;A:PRO398;A:PRO462;A:SER394;A:SER395;A:THR397-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:MET98;A:TYR94;B:ARG113;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:PRO12;B:SER43;B:SER71;B:TYR46-
DOCK_SCAFFOLDc1ccc(Cc2cc(Nc3nccs3)nc(NC3CCCCC3)n2)cc1-
DOCK_SCAFFOLDc1ccc(Cc2cc(Nc3nccs3)nc(NC3CCCCC3)n2)cc1-
DOCK_SCAFFOLDc1ccc(Cc2cc(Nc3nccs3)nc(NC3CCCCC3)n2)cc1-
DOCK_SCAFFOLDc1ccc(Cc2cc(Nc3nccs3)nc(NC3CCCCC3)n2)cc1-
DOCK_SCAFFOLDc1ccc(Cc2cc(Nc3nccs3)nc(NC3CCCCC3)n2)cc1-
DOCK_SCAFFOLDc1ccc(Cc2cc(Nc3nccs3)nc(NC3CCCCC3)n2)cc1-
DOCK_SCAFFOLDc1ccc(Cc2cc(Nc3nccs3)nc(NC3CCCCC3)n2)cc1-
DOCK_SCORE-30.425500-
DOCK_SCORE-27.667200-
DOCK_SCORE-27.740200-
DOCK_SCORE-23.976400-
DOCK_SCORE-42.781900-
DOCK_SCORE-21.870500-
DOCK_SCORE-30.023800-
DOCK_SCORE_INTER-25.966400-
DOCK_SCORE_INTER-24.960000-
DOCK_SCORE_INTER-24.427600-
DOCK_SCORE_INTER-21.148800-
DOCK_SCORE_INTER-38.426200-
DOCK_SCORE_INTER-19.490500-
DOCK_SCORE_INTER-27.685300-
DOCK_SCORE_INTER_KCAL-6.201971-
DOCK_SCORE_INTER_KCAL-5.961596-
DOCK_SCORE_INTER_KCAL-5.834435-
DOCK_SCORE_INTER_KCAL-5.051306-
DOCK_SCORE_INTER_KCAL-9.177944-
DOCK_SCORE_INTER_KCAL-4.655228-
DOCK_SCORE_INTER_KCAL-6.612523-
DOCK_SCORE_INTER_NORM-0.927371-
DOCK_SCORE_INTER_NORM-0.891430-
DOCK_SCORE_INTER_NORM-0.872416-
DOCK_SCORE_INTER_NORM-0.755315-
DOCK_SCORE_INTER_NORM-1.372360-
DOCK_SCORE_INTER_NORM-0.696089-
DOCK_SCORE_INTER_NORM-0.988760-
DOCK_SCORE_INTRA-4.459060-
DOCK_SCORE_INTRA-2.707150-
DOCK_SCORE_INTRA-3.312560-
DOCK_SCORE_INTRA-2.827570-
DOCK_SCORE_INTRA-4.355640-
DOCK_SCORE_INTRA-2.380050-
DOCK_SCORE_INTRA-2.338480-
DOCK_SCORE_INTRA_KCAL-1.065029-
DOCK_SCORE_INTRA_KCAL-0.646592-
DOCK_SCORE_INTRA_KCAL-0.791192-
DOCK_SCORE_INTRA_KCAL-0.675354-
DOCK_SCORE_INTRA_KCAL-1.040327-
DOCK_SCORE_INTRA_KCAL-0.568465-
DOCK_SCORE_INTRA_KCAL-0.558537-
DOCK_SCORE_INTRA_NORM-0.159252-
DOCK_SCORE_INTRA_NORM-0.096684-
DOCK_SCORE_INTRA_NORM-0.118306-
DOCK_SCORE_INTRA_NORM-0.100985-
DOCK_SCORE_INTRA_NORM-0.155559-
DOCK_SCORE_INTRA_NORM-0.085002-
DOCK_SCORE_INTRA_NORM-0.083517-
DOCK_SCORE_KCAL-7.267009-
DOCK_SCORE_KCAL-6.608200-
DOCK_SCORE_KCAL-6.625636-
DOCK_SCORE_KCAL-5.726667-
DOCK_SCORE_KCAL-10.218286-
DOCK_SCORE_KCAL-5.223681-
DOCK_SCORE_KCAL-7.171065-
DOCK_SCORE_NORM-1.086620-
DOCK_SCORE_NORM-0.988114-
DOCK_SCORE_NORM-0.990721-
DOCK_SCORE_NORM-0.856300-
DOCK_SCORE_NORM-1.527920-
DOCK_SCORE_NORM-0.781091-
DOCK_SCORE_NORM-1.072280-
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_FILET10_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET15_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET18_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET19_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET20_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC21H25N5OS-
DOCK_SOURCE_FORMULAC21H25N5OS-
DOCK_SOURCE_FORMULAC21H25N5OS-
DOCK_SOURCE_FORMULAC21H25N5OS-
DOCK_SOURCE_FORMULAC21H25N5OS-
DOCK_SOURCE_FORMULAC21H25N5OS-
DOCK_SOURCE_FORMULAC21H25N5OS-
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_LOGP4.291320-
DOCK_SOURCE_LOGP4.291320-
DOCK_SOURCE_LOGP4.291320-
DOCK_SOURCE_LOGP4.291320-
DOCK_SOURCE_LOGP4.291320-
DOCK_SOURCE_LOGP4.291320-
DOCK_SOURCE_LOGP4.291320-
DOCK_SOURCE_MW395.532000-
DOCK_SOURCE_MW395.532000-
DOCK_SOURCE_MW395.532000-
DOCK_SOURCE_MW395.532000-
DOCK_SOURCE_MW395.532000-
DOCK_SOURCE_MW395.532000-
DOCK_SOURCE_MW395.532000-
DOCK_SOURCE_NAMEKB_HAT_125-
DOCK_SOURCE_NAMEKB_HAT_125-
DOCK_SOURCE_NAMEKB_HAT_125-
DOCK_SOURCE_NAMEKB_HAT_125-
DOCK_SOURCE_NAMEKB_HAT_125-
DOCK_SOURCE_NAMEKB_HAT_125-
DOCK_SOURCE_NAMEKB_HAT_125-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA82.960000-
DOCK_SOURCE_TPSA82.960000-
DOCK_SOURCE_TPSA82.960000-
DOCK_SOURCE_TPSA82.960000-
DOCK_SOURCE_TPSA82.960000-
DOCK_SOURCE_TPSA82.960000-
DOCK_SOURCE_TPSA82.960000-
DOCK_STRAIN_DELTA31.460593-
DOCK_STRAIN_DELTA33.531020-
DOCK_STRAIN_DELTA29.912787-
DOCK_STRAIN_DELTA20.005835-
DOCK_STRAIN_DELTA29.621376-
DOCK_STRAIN_DELTA29.033687-
DOCK_STRAIN_DELTA27.862789-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT01-
DOCK_TARGETT10-
DOCK_TARGETT15-
DOCK_TARGETT18-
DOCK_TARGETT19-
DOCK_TARGETT20-
DOCK_TARGETT21-
EXACT_MASS395.1779814200001Da
FORMULAC21H25N5OS-
HBA7-
HBD3-
LOGP4.2913200000000025-
MOL_WEIGHT395.5320000000002g/mol
QED_SCORE0.5774392634697012-
ROTATABLE_BONDS6-
TPSA82.96A^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
T01 T01 selection_import_t01 1
native pose available
 0.8787301390419879 -30.4255 13 0.62 - Best pose
T20 T20 selection_import_t20 1
native pose available
 1.362090692333166 -21.8705 7 0.88 - Best pose
T10 T10 selection_import_t10 1
native pose available
 2.11446041467362 -27.6672 14 0.82 - Best pose
T15 T15 selection_import_t15 1
native pose available
 2.2397610215021095 -27.7402 10 0.77 - Best pose
T21 T21 selection_import_t21 1
native pose available
 2.323411644243609 -30.0238 13 0.93 - Best pose
T19 T19 selection_import_t19 1
native pose available
 2.6000090607976754 -42.7819 8 0.30 - Best pose
T18 T18 selection_import_t18 1
native pose available
 2.9296044097954415 -23.9764 9 0.69 - Best 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
134 0.8787301390419879 -0.927371 -30.4255 4 16 13 0.62 0.00 0.20 0.20 - no geometry warning; 10 clashes; 3 protein contact clashes; high strain Δ 31.5 Open pose
T20 — T20 1 poses · report selection_import_t20
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
132 1.362090692333166 -0.696089 -21.8705 5 10 7 0.88 0.50 1.00 1.00 - no geometry warning; 9 clashes; 6 protein contact clashes; moderate strain Δ 29.0 Open pose
T10 — T10 1 poses · report selection_import_t10
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
56 2.11446041467362 -0.89143 -27.6672 10 15 14 0.82 0.38 0.55 0.64 - no geometry warning; 12 clashes; 10 protein contact clashes; high strain Δ 33.5 Open pose
T15 — T15 1 poses · report selection_import_t15
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
105 2.2397610215021095 -0.872416 -27.7402 3 16 10 0.77 - - - - no geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 29.9 Open pose
T21 — T21 1 poses · report selection_import_t21
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
89 2.323411644243609 -0.98876 -30.0238 10 18 13 0.93 0.50 0.56 0.62 - no geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 27.9 Open pose
T19 — T19 1 poses · report selection_import_t19
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
94 2.6000090607976754 -1.37236 -42.7819 9 19 8 0.30 0.08 0.20 0.25 - no geometry warning; 11 clashes; 2 protein clashes; moderate strain Δ 29.6 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
105 2.9296044097954415 -0.755315 -23.9764 6 15 9 0.69 - - - - no geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 20.0 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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