FAIRMol

KB_HAT_38

ID 3287

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

SMILES: N#Cc1ccc(C(=O)Nc2cccc(-c3cccc(C[N@H+]4CC[C@H](O)CC4)c3)c2)cc1

Formula: C26H26N3O2+ | MW: 412.5130000000002

LogP: 3.0171800000000015 | TPSA: 77.56

HBA/HBD: 3/3 | RotB: 5

InChIKey: MCBPESVSBVJKHC-UHFFFAOYSA-O

Recognized patterns

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

Bio motif

Biphenyl Hinge binder (C=O-NH) Hinge binder (NH-C=O) H-bond acceptor N H-bond acceptor O H-bond donor ×3 Gatekeeper aromatic ×3 Metal chelator

Functional group

Carbonyl Amide Secondary amine Alcohol Nitrile

Ring system

Benzene ×3 Piperidine Pipecolinyl ring

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.836262-
DOCK_BASE_INTER_RANK-0.820696-
DOCK_BASE_INTER_RANK-0.932840-
DOCK_BASE_INTER_RANK-0.738978-
DOCK_BASE_INTER_RANK-0.794550-
DOCK_BASE_INTER_RANK-0.700886-
DOCK_BASE_INTER_RANK-0.645957-
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_COUNT14.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT10.000000-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID18-
DOCK_EXPERIMENT_ID20-
DOCK_FINAL_RANK2.440527-
DOCK_FINAL_RANK3.709719-
DOCK_FINAL_RANK2.428801-
DOCK_FINAL_RANK4.080349-
DOCK_FINAL_RANK1.815297-
DOCK_FINAL_RANK2.376109-
DOCK_FINAL_RANK2.379639-
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:ALA151-
DOCK_IFP::A:ALA2841-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG221-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG2871-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:ASP1161-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLY1121-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY1951-
DOCK_IFP::A:GLY1971-
DOCK_IFP::A:GLY2291-
DOCK_IFP::A:GLY2861-
DOCK_IFP::A:GLY3761-
DOCK_IFP::A:GLY391-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:GLY771-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:HIS4281-
DOCK_IFP::A:ILE1991-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE3781-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU251-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:LEU3341-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU3771-
DOCK_IFP::A:LEU3821-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LYS4101-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET3331-
DOCK_IFP::A:MET4001-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE1981-
DOCK_IFP::A:PHE2301-
DOCK_IFP::A:PHE3831-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO3381-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER2181-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:SER3641-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:THR211-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:THR2851-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR3741-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:VAL1151-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL531-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:LEU1791-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE551-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:SER441-
DOCK_IFP::B:SER861-
DOCK_IFP::B:THR1801-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TYR1781-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL491-
DOCK_IFP::B:VAL871-
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_OVERLAP0.617906-
DOCK_MAX_CLASH_OVERLAP0.619203-
DOCK_MAX_CLASH_OVERLAP0.617923-
DOCK_MAX_CLASH_OVERLAP0.617874-
DOCK_MAX_CLASH_OVERLAP0.617882-
DOCK_MAX_CLASH_OVERLAP0.619257-
DOCK_MAX_CLASH_OVERLAP0.617878-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK2.422287-
DOCK_PRE_RANK3.638312-
DOCK_PRE_RANK2.360883-
DOCK_PRE_RANK4.062304-
DOCK_PRE_RANK1.795635-
DOCK_PRE_RANK2.334639-
DOCK_PRE_RANK2.356285-
DOCK_PRIMARY_POSE_ID5498-
DOCK_PRIMARY_POSE_ID6143-
DOCK_PRIMARY_POSE_ID6866-
DOCK_PRIMARY_POSE_ID8934-
DOCK_PRIMARY_POSE_ID10947-
DOCK_PRIMARY_POSE_ID11614-
DOCK_PRIMARY_POSE_ID12994-
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_t09-
DOCK_REPORT_IDselection_import_t10-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t17-
DOCK_REPORT_IDselection_import_t18-
DOCK_REPORT_IDselection_import_t20-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:ILE45;B:LEU179;B:MET53;B:PHE55;B:PHE56;B:PRO88;B:SER44;B:SER86;B:THR180;B:THR83;B:TRP47;B:TYR178;B:VAL156;B:VAL30;B:VAL31;B:VAL49;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:CYS72;A:GLY73;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:TYR49;A:VAL115-
DOCK_RESIDUE_CONTACTSA:ALA40;A:ASN125;A:GLN124;A:GLU192;A:GLY191;A:GLY39;A:HIS144;A:HIS222;A:LEU194;A:PHE189;A:PHE190;A:PHE74;A:PRO223;A:SER218;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ARG22;A:ARG242;A:ARG337;A:ASP243;A:ASP385;A:GLU384;A:LEU25;A:LEU339;A:LEU382;A:PHE383;A:PRO338;A:SER282;A:THR21;A:THR241;A:THR285-
DOCK_RESIDUE_CONTACTSA:ALA284;A:ARG287;A:GLY195;A:GLY197;A:GLY229;A:GLY286;A:GLY376;A:HIS428;A:ILE199;A:ILE378;A:LEU332;A:LEU334;A:LEU377;A:MET333;A:PHE198;A:PHE230;A:SER200;A:SER364;A:THR374-
DOCK_RESIDUE_CONTACTSA:ASP116;A:CYS52;A:GLU18;A:GLY112;A:GLY49;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53-
DOCK_RESIDUE_CONTACTSA:GLU467;A:LEU399;A:LYS410;A:MET400;A:PHE396;A:PRO398;A:SER394;A:SER395;A:THR397;A:THR463-
DOCK_SCAFFOLDO=C(Nc1cccc(-c2cccc(C[NH+]3CCCCC3)c2)c1)c1ccccc1-
DOCK_SCAFFOLDO=C(Nc1cccc(-c2cccc(C[NH+]3CCCCC3)c2)c1)c1ccccc1-
DOCK_SCAFFOLDO=C(Nc1cccc(-c2cccc(C[NH+]3CCCCC3)c2)c1)c1ccccc1-
DOCK_SCAFFOLDO=C(Nc1cccc(-c2cccc(C[NH+]3CCCCC3)c2)c1)c1ccccc1-
DOCK_SCAFFOLDO=C(Nc1cccc(-c2cccc(C[NH+]3CCCCC3)c2)c1)c1ccccc1-
DOCK_SCAFFOLDO=C(Nc1cccc(-c2cccc(C[NH+]3CCCCC3)c2)c1)c1ccccc1-
DOCK_SCAFFOLDO=C(Nc1cccc(-c2cccc(C[NH+]3CCCCC3)c2)c1)c1ccccc1-
DOCK_SCORE-25.736000-
DOCK_SCORE-17.818200-
DOCK_SCORE-22.743800-
DOCK_SCORE-21.363000-
DOCK_SCORE-23.214700-
DOCK_SCORE-19.808000-
DOCK_SCORE-13.716300-
DOCK_SCORE_INTER-25.924100-
DOCK_SCORE_INTER-25.441600-
DOCK_SCORE_INTER-28.918000-
DOCK_SCORE_INTER-22.908300-
DOCK_SCORE_INTER-24.631100-
DOCK_SCORE_INTER-21.727500-
DOCK_SCORE_INTER-20.024700-
DOCK_SCORE_INTER_KCAL-6.191868-
DOCK_SCORE_INTER_KCAL-6.076624-
DOCK_SCORE_INTER_KCAL-6.906949-
DOCK_SCORE_INTER_KCAL-5.471556-
DOCK_SCORE_INTER_KCAL-5.883040-
DOCK_SCORE_INTER_KCAL-5.189526-
DOCK_SCORE_INTER_KCAL-4.782819-
DOCK_SCORE_INTER_NORM-0.836262-
DOCK_SCORE_INTER_NORM-0.820696-
DOCK_SCORE_INTER_NORM-0.932840-
DOCK_SCORE_INTER_NORM-0.738978-
DOCK_SCORE_INTER_NORM-0.794550-
DOCK_SCORE_INTER_NORM-0.700886-
DOCK_SCORE_INTER_NORM-0.645957-
DOCK_SCORE_INTRA0.188147-
DOCK_SCORE_INTRA7.623350-
DOCK_SCORE_INTRA6.174210-
DOCK_SCORE_INTRA1.545310-
DOCK_SCORE_INTRA1.375000-
DOCK_SCORE_INTRA1.919420-
DOCK_SCORE_INTRA6.308380-
DOCK_SCORE_INTRA_KCAL0.044938-
DOCK_SCORE_INTRA_KCAL1.820807-
DOCK_SCORE_INTRA_KCAL1.474685-
DOCK_SCORE_INTRA_KCAL0.369091-
DOCK_SCORE_INTRA_KCAL0.328413-
DOCK_SCORE_INTRA_KCAL0.458446-
DOCK_SCORE_INTRA_KCAL1.506731-
DOCK_SCORE_INTRA_NORM0.006069-
DOCK_SCORE_INTRA_NORM0.245914-
DOCK_SCORE_INTRA_NORM0.199168-
DOCK_SCORE_INTRA_NORM0.049849-
DOCK_SCORE_INTRA_NORM0.044355-
DOCK_SCORE_INTRA_NORM0.061917-
DOCK_SCORE_INTRA_NORM0.203496-
DOCK_SCORE_KCAL-6.146941-
DOCK_SCORE_KCAL-4.255806-
DOCK_SCORE_KCAL-5.432266-
DOCK_SCORE_KCAL-5.102467-
DOCK_SCORE_KCAL-5.544738-
DOCK_SCORE_KCAL-4.731062-
DOCK_SCORE_KCAL-3.276083-
DOCK_SCORE_NORM-0.830193-
DOCK_SCORE_NORM-0.574782-
DOCK_SCORE_NORM-0.733672-
DOCK_SCORE_NORM-0.689129-
DOCK_SCORE_NORM-0.748860-
DOCK_SCORE_NORM-0.638969-
DOCK_SCORE_NORM-0.442461-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.041393-
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_NORM0.001335-
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_FILET09_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET10_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_FILET17_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET18_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET20_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC26H26N3O2+-
DOCK_SOURCE_FORMULAC26H26N3O2+-
DOCK_SOURCE_FORMULAC26H26N3O2+-
DOCK_SOURCE_FORMULAC26H26N3O2+-
DOCK_SOURCE_FORMULAC26H26N3O2+-
DOCK_SOURCE_FORMULAC26H26N3O2+-
DOCK_SOURCE_FORMULAC26H26N3O2+-
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_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_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_LOGP3.017180-
DOCK_SOURCE_LOGP3.017180-
DOCK_SOURCE_LOGP3.017180-
DOCK_SOURCE_LOGP3.017180-
DOCK_SOURCE_LOGP3.017180-
DOCK_SOURCE_LOGP3.017180-
DOCK_SOURCE_LOGP3.017180-
DOCK_SOURCE_MW412.513000-
DOCK_SOURCE_MW412.513000-
DOCK_SOURCE_MW412.513000-
DOCK_SOURCE_MW412.513000-
DOCK_SOURCE_MW412.513000-
DOCK_SOURCE_MW412.513000-
DOCK_SOURCE_MW412.513000-
DOCK_SOURCE_NAMEKB_HAT_38-
DOCK_SOURCE_NAMEKB_HAT_38-
DOCK_SOURCE_NAMEKB_HAT_38-
DOCK_SOURCE_NAMEKB_HAT_38-
DOCK_SOURCE_NAMEKB_HAT_38-
DOCK_SOURCE_NAMEKB_HAT_38-
DOCK_SOURCE_NAMEKB_HAT_38-
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_TPSA77.560000-
DOCK_SOURCE_TPSA77.560000-
DOCK_SOURCE_TPSA77.560000-
DOCK_SOURCE_TPSA77.560000-
DOCK_SOURCE_TPSA77.560000-
DOCK_SOURCE_TPSA77.560000-
DOCK_SOURCE_TPSA77.560000-
DOCK_STRAIN_DELTA14.319920-
DOCK_STRAIN_DELTA44.421464-
DOCK_STRAIN_DELTA42.940719-
DOCK_STRAIN_DELTA14.132516-
DOCK_STRAIN_DELTA15.638518-
DOCK_STRAIN_DELTA30.384156-
DOCK_STRAIN_DELTA18.751735-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_TARGETT09-
DOCK_TARGETT10-
DOCK_TARGETT11-
DOCK_TARGETT14-
DOCK_TARGETT17-
DOCK_TARGETT18-
DOCK_TARGETT20-
EXACT_MASS412.20195349209Da
FORMULAC26H26N3O2+-
HBA3-
HBD3-
LOGP3.0171800000000015-
MOL_WEIGHT412.5130000000002g/mol
QED_SCORE0.6028931025920083-
ROTATABLE_BONDS5-
TPSA77.56A^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
T17 T17 selection_import_t17 1
native pose available
 1.8152965260033593 -23.2147 8 0.67 - Best pose
T18 T18 selection_import_t18 1
native pose available
 2.376108884692297 -19.808 10 0.77 - Best pose
T20 T20 selection_import_t20 1
native pose available
 2.379639344700301 -13.7163 6 0.75 - Best pose
T11 T11 selection_import_t11 1
native pose available
 2.4288011688676625 -22.7438 11 0.61 - Best pose
T09 T09 selection_import_t09 1
native pose available
 2.4405270498243583 -25.736 15 0.71 - Best pose
T10 T10 selection_import_t10 1
native pose available
 3.709719321337437 -17.8182 12 0.71 - Best pose
T14 T14 selection_import_t14 1
native pose available
 4.08034900388176 -21.363 11 0.73 - Best 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
104 1.8152965260033593 -0.79455 -23.2147 5 19 8 0.67 0.00 0.00 0.00 - no geometry warning; 17 clashes; 5 protein contact clashes 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
93 2.376108884692297 -0.700886 -19.808 2 14 10 0.77 - - - - no geometry warning; 15 clashes; 1 protein clash; high strain Δ 30.4 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
115 2.379639344700301 -0.645957 -13.7163 6 10 6 0.75 0.50 1.00 1.00 - no geometry warning; 13 clashes; 1 protein clash 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
92 2.4288011688676625 -0.93284 -22.7438 5 16 11 0.61 0.40 0.40 0.50 - no geometry warning; 12 clashes; 1 protein clash; high strain Δ 42.9 Open pose
T09 — T09 1 poses · report selection_import_t09
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
80 2.4405270498243583 -0.836262 -25.736 5 21 15 0.71 0.00 0.00 0.00 - no geometry warning; 14 clashes; 1 protein clash 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
47 3.709719321337437 -0.820696 -17.8182 7 13 12 0.71 0.38 0.27 0.27 - no geometry warning; 14 clashes; 2 protein clashes; high strain Δ 44.4 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
126 4.08034900388176 -0.738978 -21.363 6 15 11 0.73 0.33 0.60 0.60 - no geometry warning; 16 clashes; 2 protein clashes 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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