FAIRMol

TC490

ID 722

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (8)
2D structure

SMILES: Cc1cc(C)c2c(c1C)O[C@](C)(c1cn(CCc3cc(O)cc(O)c3)nn1)CN2

Formula: C22H26N4O3 | MW: 394.47500000000014

LogP: 3.5769600000000015 | TPSA: 92.43

HBA/HBD: 6/3 | RotB: 4

InChIKey: JVZOFUYMDWIPFJ-QFIPXVFZSA-N

Recognized patterns

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

Bio motif

Resorcinol H-bond acceptor N ×3 H-bond acceptor O H-bond donor ×3 Gatekeeper aromatic ×2 Ionizable base

Functional group

Secondary amine Phenol ×2 Aryl ether Ether

Ring system

Benzene ×2 Benzomorpholine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.920244-
DOCK_BASE_INTER_RANK-1.036440-
DOCK_BASE_INTER_RANK-0.997003-
DOCK_BASE_INTER_RANK-0.789422-
DOCK_BASE_INTER_RANK-0.819574-
DOCK_BASE_INTER_RANK-0.936301-
DOCK_BASE_INTER_RANK-0.739833-
DOCK_BASE_INTER_RANK-1.177140-
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_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT24.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID16-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID18-
DOCK_EXPERIMENT_ID22-
DOCK_FINAL_RANK0.924008-
DOCK_FINAL_RANK2.436813-
DOCK_FINAL_RANK4.737022-
DOCK_FINAL_RANK3.072069-
DOCK_FINAL_RANK3.584415-
DOCK_FINAL_RANK3.274281-
DOCK_FINAL_RANK3.253336-
DOCK_FINAL_RANK2.459574-
DOCK_GEOMETRY_ALERTwarning-
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_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_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ALA1581-
DOCK_IFP::A:ALA2091-
DOCK_IFP::A:ALA241-
DOCK_IFP::A:ALA2831-
DOCK_IFP::A:ALA3631-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG221-
DOCK_IFP::A:ARG2871-
DOCK_IFP::A:ARG3311-
DOCK_IFP::A:ARG921-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1261-
DOCK_IFP::A:ASN411-
DOCK_IFP::A:ASN911-
DOCK_IFP::A:ASP1291-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:CYS261-
DOCK_IFP::A:CYS3751-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:FAD5011-
DOCK_IFP::A:GLN3411-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU1861-
DOCK_IFP::A:GLU211-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY1971-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2151-
DOCK_IFP::A:GLY2291-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY2861-
DOCK_IFP::A:GLY3761-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:GLY501-
DOCK_IFP::A:GLY711-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS4281-
DOCK_IFP::A:ILE1061-
DOCK_IFP::A:ILE1991-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE3781-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1301-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU251-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:LEU3341-
DOCK_IFP::A:LEU3771-
DOCK_IFP::A:LEU3821-
DOCK_IFP::A:LEU391-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS1271-
DOCK_IFP::A:LYS1591-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:LYS901-
DOCK_IFP::A:LYS931-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET3331-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET701-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1981-
DOCK_IFP::A:PHE2301-
DOCK_IFP::A:PHE2841-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE381-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO261-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO931-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER1571-
DOCK_IFP::A:SER221-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:SER3641-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR211-
DOCK_IFP::A:THR2851-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR3741-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR691-
DOCK_IFP::A:THR831-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL3621-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL581-
DOCK_IFP::A:VAL871-
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:TYR491-
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_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.629261-
DOCK_MAX_CLASH_OVERLAP0.629131-
DOCK_MAX_CLASH_OVERLAP0.629287-
DOCK_MAX_CLASH_OVERLAP0.629228-
DOCK_MAX_CLASH_OVERLAP0.629156-
DOCK_MAX_CLASH_OVERLAP0.629221-
DOCK_MAX_CLASH_OVERLAP0.629243-
DOCK_MAX_CLASH_OVERLAP0.629266-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK0.906355-
DOCK_PRE_RANK2.416295-
DOCK_PRE_RANK4.716820-
DOCK_PRE_RANK3.051120-
DOCK_PRE_RANK3.566818-
DOCK_PRE_RANK3.248958-
DOCK_PRE_RANK3.224115-
DOCK_PRE_RANK2.438202-
DOCK_PRIMARY_POSE_ID971-
DOCK_PRIMARY_POSE_ID1647-
DOCK_PRIMARY_POSE_ID7645-
DOCK_PRIMARY_POSE_ID9075-
DOCK_PRIMARY_POSE_ID10510-
DOCK_PRIMARY_POSE_ID11115-
DOCK_PRIMARY_POSE_ID11786-
DOCK_PRIMARY_POSE_ID14455-
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_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t02-
DOCK_REPORT_IDselection_import_t03-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t16-
DOCK_REPORT_IDselection_import_t17-
DOCK_REPORT_IDselection_import_t18-
DOCK_REPORT_IDselection_import_t22-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:NAP201;A:PHE32;A:PHE35;A:PRO26;A:PRO27;A:SER60;A:THR137;A:THR57;A:TRP25;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ARG92;A:ARG97;A:ILE45;A:LEU94;A:LYS57;A:LYS90;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO93;A:THR83;A:VAL87-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:GLY77;B:HIS14;B:ILE15;B:TYR49-
DOCK_RESIDUE_CONTACTSA:ALA283;A:ARG22;A:ASP385;A:CYS26;A:GLN341;A:GLU384;A:LEU25;A:LEU382;A:PHE284;A:SER282;A:THR21;A:THR285-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA90;A:ASN91;A:GLU186;A:GLY214;A:GLY215;A:LYS211;A:LYS89;A:LYS93;A:MET70;A:PRO187;A:PRO212;A:PRO213;A:TYR210-
DOCK_RESIDUE_CONTACTSA:ALA363;A:ARG287;A:ARG331;A:CYS375;A:FAD501;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:SER364;A:THR374;A:VAL362-
DOCK_RESIDUE_CONTACTSA:CYS52;A:GLU18;A:GLY13;A:GLY49;A:GLY50;A:ILE106;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TYR110;A:VAL53;A:VAL58-
DOCK_RESIDUE_CONTACTSA:ALA158;A:ALA24;A:ALA40;A:ASN126;A:ASN41;A:ASP129;A:GLN42;A:GLU21;A:GLU73;A:GLY23;A:GLY25;A:GLY71;A:LEU130;A:LEU39;A:LYS127;A:LYS159;A:LYS26;A:PHE38;A:SER157;A:SER22;A:SER27;A:SER28;A:THR44;A:THR69-
DOCK_SCAFFOLDc1ccc(CCn2cc(C3CNc4ccccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(C3CNc4ccccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(C3CNc4ccccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(C3CNc4ccccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(C3CNc4ccccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(C3CNc4ccccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(C3CNc4ccccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(C3CNc4ccccc4O3)nn2)cc1-
DOCK_SCORE-25.443200-
DOCK_SCORE-25.533300-
DOCK_SCORE-27.004300-
DOCK_SCORE-22.951600-
DOCK_SCORE-21.214600-
DOCK_SCORE-23.436500-
DOCK_SCORE-18.066000-
DOCK_SCORE-28.777800-
DOCK_SCORE_INTER-26.687100-
DOCK_SCORE_INTER-30.056700-
DOCK_SCORE_INTER-28.913100-
DOCK_SCORE_INTER-22.893300-
DOCK_SCORE_INTER-23.767600-
DOCK_SCORE_INTER-27.152700-
DOCK_SCORE_INTER-21.455200-
DOCK_SCORE_INTER-34.137100-
DOCK_SCORE_INTER_KCAL-6.374107-
DOCK_SCORE_INTER_KCAL-7.178923-
DOCK_SCORE_INTER_KCAL-6.905778-
DOCK_SCORE_INTER_KCAL-5.467973-
DOCK_SCORE_INTER_KCAL-5.676796-
DOCK_SCORE_INTER_KCAL-6.485314-
DOCK_SCORE_INTER_KCAL-5.124489-
DOCK_SCORE_INTER_KCAL-8.153510-
DOCK_SCORE_INTER_NORM-0.920244-
DOCK_SCORE_INTER_NORM-1.036440-
DOCK_SCORE_INTER_NORM-0.997003-
DOCK_SCORE_INTER_NORM-0.789422-
DOCK_SCORE_INTER_NORM-0.819574-
DOCK_SCORE_INTER_NORM-0.936301-
DOCK_SCORE_INTER_NORM-0.739833-
DOCK_SCORE_INTER_NORM-1.177140-
DOCK_SCORE_INTRA1.243820-
DOCK_SCORE_INTRA4.523450-
DOCK_SCORE_INTRA1.788620-
DOCK_SCORE_INTRA-0.058308-
DOCK_SCORE_INTRA2.553080-
DOCK_SCORE_INTRA3.716250-
DOCK_SCORE_INTRA3.389170-
DOCK_SCORE_INTRA5.359290-
DOCK_SCORE_INTRA_KCAL0.297081-
DOCK_SCORE_INTRA_KCAL1.080408-
DOCK_SCORE_INTRA_KCAL0.427205-
DOCK_SCORE_INTRA_KCAL-0.013927-
DOCK_SCORE_INTRA_KCAL0.609793-
DOCK_SCORE_INTRA_KCAL0.887611-
DOCK_SCORE_INTRA_KCAL0.809490-
DOCK_SCORE_INTRA_KCAL1.280045-
DOCK_SCORE_INTRA_NORM0.042890-
DOCK_SCORE_INTRA_NORM0.155981-
DOCK_SCORE_INTRA_NORM0.061677-
DOCK_SCORE_INTRA_NORM-0.002011-
DOCK_SCORE_INTRA_NORM0.088037-
DOCK_SCORE_INTRA_NORM0.128147-
DOCK_SCORE_INTRA_NORM0.116868-
DOCK_SCORE_INTRA_NORM0.184803-
DOCK_SCORE_KCAL-6.077007-
DOCK_SCORE_KCAL-6.098527-
DOCK_SCORE_KCAL-6.449869-
DOCK_SCORE_KCAL-5.481898-
DOCK_SCORE_KCAL-5.067022-
DOCK_SCORE_KCAL-5.597714-
DOCK_SCORE_KCAL-4.314992-
DOCK_SCORE_KCAL-6.873462-
DOCK_SCORE_NORM-0.877353-
DOCK_SCORE_NORM-0.880458-
DOCK_SCORE_NORM-0.931183-
DOCK_SCORE_NORM-0.791433-
DOCK_SCORE_NORM-0.731537-
DOCK_SCORE_NORM-0.808154-
DOCK_SCORE_NORM-0.622965-
DOCK_SCORE_NORM-0.992339-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.120155-
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_NORM0.004143-
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_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_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_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_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET02_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET03_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET12_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_FILET22_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC22H26N4O3-
DOCK_SOURCE_FORMULAC22H26N4O3-
DOCK_SOURCE_FORMULAC22H26N4O3-
DOCK_SOURCE_FORMULAC22H26N4O3-
DOCK_SOURCE_FORMULAC22H26N4O3-
DOCK_SOURCE_FORMULAC22H26N4O3-
DOCK_SOURCE_FORMULAC22H26N4O3-
DOCK_SOURCE_FORMULAC22H26N4O3-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
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_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_LOGP3.576960-
DOCK_SOURCE_LOGP3.576960-
DOCK_SOURCE_LOGP3.576960-
DOCK_SOURCE_LOGP3.576960-
DOCK_SOURCE_LOGP3.576960-
DOCK_SOURCE_LOGP3.576960-
DOCK_SOURCE_LOGP3.576960-
DOCK_SOURCE_LOGP3.576960-
DOCK_SOURCE_MW394.475000-
DOCK_SOURCE_MW394.475000-
DOCK_SOURCE_MW394.475000-
DOCK_SOURCE_MW394.475000-
DOCK_SOURCE_MW394.475000-
DOCK_SOURCE_MW394.475000-
DOCK_SOURCE_MW394.475000-
DOCK_SOURCE_MW394.475000-
DOCK_SOURCE_NAMETC490-
DOCK_SOURCE_NAMETC490-
DOCK_SOURCE_NAMETC490-
DOCK_SOURCE_NAMETC490-
DOCK_SOURCE_NAMETC490-
DOCK_SOURCE_NAMETC490-
DOCK_SOURCE_NAMETC490-
DOCK_SOURCE_NAMETC490-
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_RINGS4.000000-
DOCK_SOURCE_TPSA92.430000-
DOCK_SOURCE_TPSA92.430000-
DOCK_SOURCE_TPSA92.430000-
DOCK_SOURCE_TPSA92.430000-
DOCK_SOURCE_TPSA92.430000-
DOCK_SOURCE_TPSA92.430000-
DOCK_SOURCE_TPSA92.430000-
DOCK_SOURCE_TPSA92.430000-
DOCK_STRAIN_DELTA13.750552-
DOCK_STRAIN_DELTA16.397713-
DOCK_STRAIN_DELTA16.120503-
DOCK_STRAIN_DELTA16.770117-
DOCK_STRAIN_DELTA13.696082-
DOCK_STRAIN_DELTA20.263745-
DOCK_STRAIN_DELTA23.027949-
DOCK_STRAIN_DELTA17.130647-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT02-
DOCK_TARGETT03-
DOCK_TARGETT12-
DOCK_TARGETT14-
DOCK_TARGETT16-
DOCK_TARGETT17-
DOCK_TARGETT18-
DOCK_TARGETT22-
EXACT_MASS394.20049069199996Da
FORMULAC22H26N4O3-
HBA6-
HBD3-
LOGP3.5769600000000015-
MOL_WEIGHT394.47500000000014g/mol
QED_SCORE0.6264359284418262-
ROTATABLE_BONDS4-
TPSA92.43A^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
T02 T02 selection_import_t02 1
native pose available
 0.9240076439841369 -25.4432 15 0.71 - Best pose
T03 T03 selection_import_t03 1
native pose available
 2.436813011096773 -25.5333 10 0.50 - Best pose
T22 T22 selection_import_t22 1
native pose available
 2.4595739514869246 -28.7778 21 1.00 - Best pose
T14 T14 selection_import_t14 1
native pose available
 3.072068680537888 -22.9516 7 0.47 - Best pose
T18 T18 selection_import_t18 1
native pose available
 3.253335959242793 -18.066 9 0.69 - Best pose
T17 T17 selection_import_t17 1
native pose available
 3.2742806209448116 -23.4365 9 0.75 - Best pose
T16 T16 selection_import_t16 1
native pose available
 3.584414994075233 -21.2146 5 0.42 - Best pose
T12 T12 selection_import_t12 1
native pose available
 4.737021931400489 -27.0043 13 0.81 - Best 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
293 0.9240076439841369 -0.920244 -25.4432 4 18 15 0.71 0.20 0.20 0.20 - no geometry warning; 10 clashes; 4 protein contact clashes Open pose
T03 — T03 1 poses · report selection_import_t03
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
292 2.436813011096773 -1.03644 -25.5333 7 14 10 0.50 0.29 0.20 0.20 - no geometry warning; 11 clashes; 1 protein clash Open pose
T22 — T22 1 poses · report selection_import_t22
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
217 2.4595739514869246 -1.17714 -28.7778 8 24 21 1.00 0.27 0.27 0.27 - no geometry warning; 11 clashes; 1 protein clash 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
267 3.072068680537888 -0.789422 -22.9516 7 12 7 0.47 0.33 0.40 0.40 - no geometry warning; 12 clashes; 2 protein 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
265 3.253335959242793 -0.739833 -18.066 5 15 9 0.69 - - - - no geometry warning; 14 clashes; 1 protein clash; moderate strain Δ 23.0 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
272 3.2742806209448116 -0.936301 -23.4365 5 21 9 0.75 0.00 0.00 1.00 - no geometry warning; 10 clashes; 2 protein clashes; moderate strain Δ 20.3 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
345 3.584414994075233 -0.819574 -21.2146 5 14 5 0.42 - - - - no geometry warning; 11 clashes; 2 protein clashes 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
193 4.737021931400489 -0.997003 -27.0043 15 13 13 0.81 0.75 0.70 0.70 - no geometry warning; 11 clashes; 3 protein clashes Open pose
Loading PharmaFP-250 analysis…

Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
Loading drug matches…

Structural Profile Fingerprint

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

Loading…

ADMET Profile

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

Loading…

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.
Loading…