FAIRMol

OHD_TC2_88

ID 437

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

SMILES: C[C@H]([NH2+]Cc1cn(Cc2ccccc2)nn1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

Formula: C31H45N4O+ | MW: 489.7280000000003

LogP: 4.718200000000004 | TPSA: 67.55000000000001

HBA/HBD: 3/2 | RotB: 6

InChIKey: FCYCMSQHAXNBKV-PWXLQZJOSA-O

Recognized patterns

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

Bio motif

H-bond acceptor N ×3 H-bond donor ×2 Gatekeeper aromatic

Functional group

Alcohol Alkene

Ring system

Benzene Cyclohexane ×2 Cyclopentane

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.718329-
DOCK_BASE_INTER_RANK-0.680581-
DOCK_BASE_INTER_RANK-0.610939-
DOCK_BASE_INTER_RANK-0.704469-
DOCK_BASE_INTER_RANK-0.677487-
DOCK_BASE_INTER_RANK-0.601922-
DOCK_BASE_INTER_RANK-0.775820-
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_COUNT9.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID16-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID18-
DOCK_EXPERIMENT_ID21-
DOCK_FINAL_RANK2.509647-
DOCK_FINAL_RANK2.285619-
DOCK_FINAL_RANK2.932765-
DOCK_FINAL_RANK3.453561-
DOCK_FINAL_RANK2.284484-
DOCK_FINAL_RANK3.338817-
DOCK_FINAL_RANK1.109234-
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:ALA2091-
DOCK_IFP::A:ALA771-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG221-
DOCK_IFP::A:ARG2281-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG3311-
DOCK_IFP::A:ARG3611-
DOCK_IFP::A:ARG501-
DOCK_IFP::A:ARG741-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1931-
DOCK_IFP::A:ASN201-
DOCK_IFP::A:ASN911-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:ASP441-
DOCK_IFP::A:ASP471-
DOCK_IFP::A:CYS3751-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:GLU1361-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY1971-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:GLY2291-
DOCK_IFP::A:GLY3761-
DOCK_IFP::A:GLY851-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:HIS3591-
DOCK_IFP::A:HIS4281-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE3781-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:LEU3341-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:LYS931-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET701-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE1981-
DOCK_IFP::A:PHE2301-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE831-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO3361-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:SER3641-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR211-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:THR2851-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR3601-
DOCK_IFP::A:THR3741-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR711-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP921-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR341-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL3621-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL881-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:SER431-
DOCK_IFP::B:SER711-
DOCK_IFP::B:TYR461-
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_OVERLAP0.619498-
DOCK_MAX_CLASH_OVERLAP0.619503-
DOCK_MAX_CLASH_OVERLAP0.619566-
DOCK_MAX_CLASH_OVERLAP0.619491-
DOCK_MAX_CLASH_OVERLAP0.619488-
DOCK_MAX_CLASH_OVERLAP0.619497-
DOCK_MAX_CLASH_OVERLAP0.619583-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK2.479518-
DOCK_PRE_RANK2.259043-
DOCK_PRE_RANK2.876707-
DOCK_PRE_RANK3.415366-
DOCK_PRE_RANK2.249056-
DOCK_PRE_RANK3.305496-
DOCK_PRE_RANK1.076270-
DOCK_PRIMARY_POSE_ID111-
DOCK_PRIMARY_POSE_ID6860-
DOCK_PRIMARY_POSE_ID8929-
DOCK_PRIMARY_POSE_ID10234-
DOCK_PRIMARY_POSE_ID10942-
DOCK_PRIMARY_POSE_ID11606-
DOCK_PRIMARY_POSE_ID13637-
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_t11-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t16-
DOCK_REPORT_IDselection_import_t17-
DOCK_REPORT_IDselection_import_t18-
DOCK_REPORT_IDselection_import_t21-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR137;A:THR57;A:TYR34;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ASN193;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:LEU194;A:PHE189;A:PHE190;A:PHE74;A:PRO223;A:THR71;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ARG22;A:ARG242;A:ARG50;A:ASN20;A:ASP243;A:ASP385;A:ASP44;A:ASP47;A:GLU384;A:SER282;A:THR21;A:THR241;A:THR285-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA77;A:ALA90;A:ARG74;A:ASN91;A:GLY85;A:LEU73;A:LYS211;A:LYS89;A:LYS93;A:MET70;A:PHE83;A:PRO187;A:PRO212;A:PRO213;A:TRP92;A:TYR210;A:VAL88-
DOCK_RESIDUE_CONTACTSA:ARG228;A:ARG331;A:ARG361;A:CYS375;A:GLY197;A:GLY229;A:GLY376;A:HIS359;A:HIS428;A:ILE378;A:LEU332;A:LEU334;A:PHE198;A:PHE230;A:SER364;A:THR360;A:THR374;A:VAL362-
DOCK_RESIDUE_CONTACTSA:CYS52;A:GLU18;A:GLY13;A:ILE339;A:LEU17;A:MET113;A:PRO336;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG140;A:ARG141;A:ASN103;A:GLU136;A:HIS102;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_SCAFFOLDC1=C2CCCCC2C2CCC3C(C[NH2+]Cc4cn(Cc5ccccc5)nn4)CCC3C2C1-
DOCK_SCAFFOLDC1=C2CCCCC2C2CCC3C(C[NH2+]Cc4cn(Cc5ccccc5)nn4)CCC3C2C1-
DOCK_SCAFFOLDC1=C2CCCCC2C2CCC3C(C[NH2+]Cc4cn(Cc5ccccc5)nn4)CCC3C2C1-
DOCK_SCAFFOLDC1=C2CCCCC2C2CCC3C(C[NH2+]Cc4cn(Cc5ccccc5)nn4)CCC3C2C1-
DOCK_SCAFFOLDC1=C2CCCCC2C2CCC3C(C[NH2+]Cc4cn(Cc5ccccc5)nn4)CCC3C2C1-
DOCK_SCAFFOLDC1=C2CCCCC2C2CCC3C(C[NH2+]Cc4cn(Cc5ccccc5)nn4)CCC3C2C1-
DOCK_SCAFFOLDC1=C2CCCCC2C2CCC3C(C[NH2+]Cc4cn(Cc5ccccc5)nn4)CCC3C2C1-
DOCK_SCORE-22.386400-
DOCK_SCORE-25.361400-
DOCK_SCORE-21.497900-
DOCK_SCORE-26.672900-
DOCK_SCORE-25.361300-
DOCK_SCORE-22.184600-
DOCK_SCORE-29.451300-
DOCK_SCORE_INTER-25.859900-
DOCK_SCORE_INTER-24.500900-
DOCK_SCORE_INTER-21.993800-
DOCK_SCORE_INTER-25.360900-
DOCK_SCORE_INTER-24.389500-
DOCK_SCORE_INTER-21.669200-
DOCK_SCORE_INTER-27.929500-
DOCK_SCORE_INTER_KCAL-6.176534-
DOCK_SCORE_INTER_KCAL-5.851942-
DOCK_SCORE_INTER_KCAL-5.253131-
DOCK_SCORE_INTER_KCAL-6.057350-
DOCK_SCORE_INTER_KCAL-5.825335-
DOCK_SCORE_INTER_KCAL-5.175602-
DOCK_SCORE_INTER_KCAL-6.670849-
DOCK_SCORE_INTER_NORM-0.718329-
DOCK_SCORE_INTER_NORM-0.680581-
DOCK_SCORE_INTER_NORM-0.610939-
DOCK_SCORE_INTER_NORM-0.704469-
DOCK_SCORE_INTER_NORM-0.677487-
DOCK_SCORE_INTER_NORM-0.601922-
DOCK_SCORE_INTER_NORM-0.775820-
DOCK_SCORE_INTRA3.473430-
DOCK_SCORE_INTRA-0.860420-
DOCK_SCORE_INTRA0.495866-
DOCK_SCORE_INTRA-1.312040-
DOCK_SCORE_INTRA-0.971708-
DOCK_SCORE_INTRA-0.515377-
DOCK_SCORE_INTRA-1.521800-
DOCK_SCORE_INTRA_KCAL0.829615-
DOCK_SCORE_INTRA_KCAL-0.205508-
DOCK_SCORE_INTRA_KCAL0.118436-
DOCK_SCORE_INTRA_KCAL-0.313376-
DOCK_SCORE_INTRA_KCAL-0.232089-
DOCK_SCORE_INTRA_KCAL-0.123096-
DOCK_SCORE_INTRA_KCAL-0.363476-
DOCK_SCORE_INTRA_NORM0.096484-
DOCK_SCORE_INTRA_NORM-0.023901-
DOCK_SCORE_INTRA_NORM0.013774-
DOCK_SCORE_INTRA_NORM-0.036445-
DOCK_SCORE_INTRA_NORM-0.026992-
DOCK_SCORE_INTRA_NORM-0.014316-
DOCK_SCORE_INTRA_NORM-0.042272-
DOCK_SCORE_KCAL-5.346902-
DOCK_SCORE_KCAL-6.057469-
DOCK_SCORE_KCAL-5.134687-
DOCK_SCORE_KCAL-6.370715-
DOCK_SCORE_KCAL-6.057445-
DOCK_SCORE_KCAL-5.298703-
DOCK_SCORE_KCAL-7.034325-
DOCK_SCORE_NORM-0.621845-
DOCK_SCORE_NORM-0.704482-
DOCK_SCORE_NORM-0.597165-
DOCK_SCORE_NORM-0.740914-
DOCK_SCORE_NORM-0.704479-
DOCK_SCORE_NORM-0.616238-
DOCK_SCORE_NORM-0.818092-
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_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET14_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET16_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET17_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET18_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC31H45N4O+-
DOCK_SOURCE_FORMULAC31H45N4O+-
DOCK_SOURCE_FORMULAC31H45N4O+-
DOCK_SOURCE_FORMULAC31H45N4O+-
DOCK_SOURCE_FORMULAC31H45N4O+-
DOCK_SOURCE_FORMULAC31H45N4O+-
DOCK_SOURCE_FORMULAC31H45N4O+-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_LOGP4.718200-
DOCK_SOURCE_LOGP4.718200-
DOCK_SOURCE_LOGP4.718200-
DOCK_SOURCE_LOGP4.718200-
DOCK_SOURCE_LOGP4.718200-
DOCK_SOURCE_LOGP4.718200-
DOCK_SOURCE_LOGP4.718200-
DOCK_SOURCE_MW489.728000-
DOCK_SOURCE_MW489.728000-
DOCK_SOURCE_MW489.728000-
DOCK_SOURCE_MW489.728000-
DOCK_SOURCE_MW489.728000-
DOCK_SOURCE_MW489.728000-
DOCK_SOURCE_MW489.728000-
DOCK_SOURCE_NAMEOHD_TC2_88-
DOCK_SOURCE_NAMEOHD_TC2_88-
DOCK_SOURCE_NAMEOHD_TC2_88-
DOCK_SOURCE_NAMEOHD_TC2_88-
DOCK_SOURCE_NAMEOHD_TC2_88-
DOCK_SOURCE_NAMEOHD_TC2_88-
DOCK_SOURCE_NAMEOHD_TC2_88-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_TPSA67.550000-
DOCK_SOURCE_TPSA67.550000-
DOCK_SOURCE_TPSA67.550000-
DOCK_SOURCE_TPSA67.550000-
DOCK_SOURCE_TPSA67.550000-
DOCK_SOURCE_TPSA67.550000-
DOCK_SOURCE_TPSA67.550000-
DOCK_STRAIN_DELTA23.634928-
DOCK_STRAIN_DELTA21.183304-
DOCK_STRAIN_DELTA37.662521-
DOCK_STRAIN_DELTA28.565633-
DOCK_STRAIN_DELTA26.955503-
DOCK_STRAIN_DELTA25.675906-
DOCK_STRAIN_DELTA25.454200-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT01-
DOCK_TARGETT11-
DOCK_TARGETT14-
DOCK_TARGETT16-
DOCK_TARGETT17-
DOCK_TARGETT18-
DOCK_TARGETT21-
EXACT_MASS489.3587884800901Da
FORMULAC31H45N4O+-
HBA3-
HBD2-
LOGP4.718200000000004-
MOL_WEIGHT489.7280000000003g/mol
QED_SCORE0.5772612513792712-
ROTATABLE_BONDS6-
TPSA67.55000000000001A^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
T21 T21 selection_import_t21 1
native pose available
 1.109233937225041 -29.4513 13 0.93 - Best pose
T17 T17 selection_import_t17 1
native pose available
 2.2844844413498375 -25.3613 9 0.75 - Best pose
T11 T11 selection_import_t11 1
native pose available
 2.285619033236407 -25.3614 13 0.72 - Best pose
T01 T01 selection_import_t01 1
native pose available
 2.5096473383532834 -22.3864 16 0.76 - Best pose
T14 T14 selection_import_t14 1
native pose available
 2.9327648682862955 -21.4979 7 0.47 - Best pose
T18 T18 selection_import_t18 1
native pose available
 3.3388170544119062 -22.1846 7 0.54 - Best pose
T16 T16 selection_import_t16 1
native pose available
 3.4535609097157534 -26.6729 10 0.83 - Best 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
79 1.109233937225041 -0.77582 -29.4513 7 18 13 0.93 0.33 0.44 0.62 - no geometry warning; 10 clashes; 4 protein contact clashes; moderate strain Δ 25.5 Open pose
T17 — T17 1 poses · report selection_import_t17
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
99 2.2844844413498375 -0.677487 -25.3613 6 18 9 0.75 0.00 0.00 0.00 - no geometry warning; 10 clashes; 11 protein contact clashes; moderate strain Δ 27.0 Open pose
T11 — T11 1 poses · report selection_import_t11
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
86 2.285619033236407 -0.680581 -25.3614 4 13 13 0.72 0.20 0.20 0.25 - no geometry warning; 9 clashes; 1 protein clash; moderate strain Δ 21.2 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
111 2.5096473383532834 -0.718329 -22.3864 4 18 16 0.76 0.00 0.00 0.00 - no geometry warning; 10 clashes; 1 protein clash; 1 cofactor-context clash; moderate strain Δ 23.6 Open pose
T14 — T14 1 poses · report selection_import_t14
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
121 2.9327648682862955 -0.610939 -21.4979 7 13 7 0.47 0.17 0.20 0.40 - no geometry warning; 13 clashes; 1 protein clash; high strain Δ 37.7 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
85 3.3388170544119062 -0.601922 -22.1846 3 12 7 0.54 - - - - no geometry warning; 8 clashes; 2 protein clashes; moderate strain Δ 25.7 Open pose
T16 — T16 1 poses · report selection_import_t16
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
69 3.4535609097157534 -0.704469 -26.6729 4 18 10 0.83 - - - - no geometry warning; 10 clashes; 2 protein clashes; moderate strain Δ 28.6 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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