FAIRMol

MK218

ID 739

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

SMILES: Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(Cc1cn(CCc3ccc(O)c(O)c3)nn1)O2

Formula: C24H29N3O4 | MW: 423.51300000000015

LogP: 3.8892600000000033 | TPSA: 100.63000000000001

HBA/HBD: 6/3 | RotB: 5

InChIKey: AFTWQXZGGMOTTB-DEOSSOPVSA-N

Recognized patterns

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

Bio motif

Catechol Hydroquinone H-bond acceptor N ×3 H-bond acceptor O H-bond donor ×3 Gatekeeper aromatic ×2

Functional group

Phenol ×3 Aryl ether Ether

Ring system

Benzene ×2 Chromane Chromene

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.930390-
DOCK_BASE_INTER_RANK-1.011160-
DOCK_BASE_INTER_RANK-0.971001-
DOCK_BASE_INTER_RANK-0.892143-
DOCK_BASE_INTER_RANK-1.131030-
DOCK_BASE_INTER_RANK-0.891707-
DOCK_BASE_INTER_RANK-0.996002-
DOCK_BASE_INTER_RANK-1.076340-
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_COUNT12.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT24.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID22-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID3-
DOCK_FINAL_RANK3.304457-
DOCK_FINAL_RANK2.868228-
DOCK_FINAL_RANK4.273910-
DOCK_FINAL_RANK0.367264-
DOCK_FINAL_RANK3.688372-
DOCK_FINAL_RANK1.099993-
DOCK_FINAL_RANK1.836790-
DOCK_FINAL_RANK3.202190-
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:ALA151-
DOCK_IFP::A:ALA1581-
DOCK_IFP::A:ALA1701-
DOCK_IFP::A:ALA241-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ARG481-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1261-
DOCK_IFP::A:ASN411-
DOCK_IFP::A:ASP1291-
DOCK_IFP::A:ASP131-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP3321-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLU211-
DOCK_IFP::A:GLU2171-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:GLY3931-
DOCK_IFP::A:GLY711-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:GLY751-
DOCK_IFP::A:GLY771-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE761-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1011-
DOCK_IFP::A:LEU1301-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU391-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS1271-
DOCK_IFP::A:LYS1591-
DOCK_IFP::A:LYS2201-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET1691-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET781-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE2381-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE381-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO261-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO2751-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:PRO931-
DOCK_IFP::A:PRO991-
DOCK_IFP::A:SER1571-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER221-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:SER601-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR691-
DOCK_IFP::A:THR741-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TRP471-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR3311-
DOCK_IFP::A:TYR341-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL491-
DOCK_IFP::A:VAL871-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG1161-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY1571-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY751-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:ILE761-
DOCK_IFP::B:LEU441-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PHE911-
DOCK_IFP::B:PRO501-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:SER741-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:TYR491-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL491-
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_OVERLAP0.611026-
DOCK_MAX_CLASH_OVERLAP0.611025-
DOCK_MAX_CLASH_OVERLAP0.610979-
DOCK_MAX_CLASH_OVERLAP0.611059-
DOCK_MAX_CLASH_OVERLAP0.610943-
DOCK_MAX_CLASH_OVERLAP0.611085-
DOCK_MAX_CLASH_OVERLAP0.611064-
DOCK_MAX_CLASH_OVERLAP0.610993-
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_RANK4.249485-
DOCK_PRE_RANK1.816338-
DOCK_PRE_RANK2.842841-
DOCK_PRE_RANK1.066260-
DOCK_PRE_RANK3.267818-
DOCK_PRE_RANK3.661621-
DOCK_PRE_RANK3.174287-
DOCK_PRE_RANK0.345866-
DOCK_PRIMARY_POSE_ID4335-
DOCK_PRIMARY_POSE_ID1007-
DOCK_PRIMARY_POSE_ID8339-
DOCK_PRIMARY_POSE_ID14477-
DOCK_PRIMARY_POSE_ID7688-
DOCK_PRIMARY_POSE_ID1683-
DOCK_PRIMARY_POSE_ID5665-
DOCK_PRIMARY_POSE_ID6311-
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_t03-
DOCK_REPORT_IDselection_import_t10-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t02-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t13-
DOCK_REPORT_IDselection_import_t22-
DOCK_RESIDUE_CONTACTSA:ARG48;A:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:PHE56;A:PHE91;A:PRO88;A:PRO93;A:TRP47;A:VAL49;A:VAL87-
DOCK_RESIDUE_CONTACTSA:ALA170;A:ARG14;A:CYS168;A:GLU217;A:LEU208;A:LEU209;A:LYS220;A:MET169;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:PRO99;A:SER95;A:TRP221-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;B:ARG116;B:ARG46;B:CYS72;B:GLY73;B:GLY75;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:LEU44;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:GLY157;B:ILE45;B:MET53;B:PHE56;B:PHE91;B:PRO50;B:PRO88;B:TRP47;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL49-
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_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO26;A:PRO27;A:SER60;A:THR57;A:TRP25;A:TYR122;A:TYR34;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:ASP13;A:CYS72;A:GLY73;A:GLY75;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:ILE76;A:LEU101;A:MET78;A:THR74;A:TYR49-
DOCK_RESIDUE_CONTACTSA:ALA67;A:ARG277;A:ASP332;A:GLU274;A:GLY236;A:GLY237;A:GLY276;A:GLY393;A:HIS197;A:LYS69;A:PHE238;A:PRO275;A:SER200;A:TYR331;A:TYR389-
DOCK_SCAFFOLDc1ccc(CCn2cc(CC3CCc4ccccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(CC3CCc4ccccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(CC3CCc4ccccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(CC3CCc4ccccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(CC3CCc4ccccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(CC3CCc4ccccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(CC3CCc4ccccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(CC3CCc4ccccc4O3)nn2)cc1-
DOCK_SCORE-27.138600-
DOCK_SCORE-28.446200-
DOCK_SCORE-23.795300-
DOCK_SCORE-20.611200-
DOCK_SCORE-29.134200-
DOCK_SCORE-28.884700-
DOCK_SCORE-24.752200-
DOCK_SCORE-28.415100-
DOCK_SCORE_INTER-35.062100-
DOCK_SCORE_INTER-27.656400-
DOCK_SCORE_INTER-27.642900-
DOCK_SCORE_INTER-31.345800-
DOCK_SCORE_INTER-28.842100-
DOCK_SCORE_INTER-33.366500-
DOCK_SCORE_INTER-30.101000-
DOCK_SCORE_INTER-30.876100-
DOCK_SCORE_INTER_KCAL-7.486819-
DOCK_SCORE_INTER_KCAL-7.969455-
DOCK_SCORE_INTER_KCAL-8.374442-
DOCK_SCORE_INTER_KCAL-6.605621-
DOCK_SCORE_INTER_KCAL-7.189503-
DOCK_SCORE_INTER_KCAL-7.374633-
DOCK_SCORE_INTER_KCAL-6.602396-
DOCK_SCORE_INTER_KCAL-6.888820-
DOCK_SCORE_INTER_NORM-0.996002-
DOCK_SCORE_INTER_NORM-0.930390-
DOCK_SCORE_INTER_NORM-0.892143-
DOCK_SCORE_INTER_NORM-1.076340-
DOCK_SCORE_INTER_NORM-1.131030-
DOCK_SCORE_INTER_NORM-1.011160-
DOCK_SCORE_INTER_NORM-0.971001-
DOCK_SCORE_INTER_NORM-0.891707-
DOCK_SCORE_INTRA7.923400-
DOCK_SCORE_INTRA2.461110-
DOCK_SCORE_INTRA7.045190-
DOCK_SCORE_INTRA4.029270-
DOCK_SCORE_INTRA4.920300-
DOCK_SCORE_INTRA0.966788-
DOCK_SCORE_INTRA3.847560-
DOCK_SCORE_INTRA2.460920-
DOCK_SCORE_INTRA_KCAL0.962375-
DOCK_SCORE_INTRA_KCAL0.587781-
DOCK_SCORE_INTRA_KCAL0.918974-
DOCK_SCORE_INTRA_KCAL1.175194-
DOCK_SCORE_INTRA_KCAL1.892472-
DOCK_SCORE_INTRA_KCAL1.682715-
DOCK_SCORE_INTRA_KCAL0.230913-
DOCK_SCORE_INTRA_KCAL0.587826-
DOCK_SCORE_INTRA_NORM0.031187-
DOCK_SCORE_INTRA_NORM0.158719-
DOCK_SCORE_INTRA_NORM0.129977-
DOCK_SCORE_INTRA_NORM0.124115-
DOCK_SCORE_INTRA_NORM0.079391-
DOCK_SCORE_INTRA_NORM0.227264-
DOCK_SCORE_INTRA_NORM0.079384-
DOCK_SCORE_INTRA_NORM0.255594-
DOCK_SCORE_KCAL-6.958587-
DOCK_SCORE_KCAL-6.794261-
DOCK_SCORE_KCAL-5.683412-
DOCK_SCORE_KCAL-6.786833-
DOCK_SCORE_KCAL-4.922903-
DOCK_SCORE_KCAL-6.481946-
DOCK_SCORE_KCAL-6.898995-
DOCK_SCORE_KCAL-5.911964-
DOCK_SCORE_NORM-0.917619-
DOCK_SCORE_NORM-0.767592-
DOCK_SCORE_NORM-0.664879-
DOCK_SCORE_NORM-0.916618-
DOCK_SCORE_NORM-0.798458-
DOCK_SCORE_NORM-0.931765-
DOCK_SCORE_NORM-0.939814-
DOCK_SCORE_NORM-0.875440-
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_RESTR0.060622-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.001956-
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_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_FILET07_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET13_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET22_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET12_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET02_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET10_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET09_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET03_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC24H29N3O4-
DOCK_SOURCE_FORMULAC24H29N3O4-
DOCK_SOURCE_FORMULAC24H29N3O4-
DOCK_SOURCE_FORMULAC24H29N3O4-
DOCK_SOURCE_FORMULAC24H29N3O4-
DOCK_SOURCE_FORMULAC24H29N3O4-
DOCK_SOURCE_FORMULAC24H29N3O4-
DOCK_SOURCE_FORMULAC24H29N3O4-
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_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_HEAVY_ATOMS31.000000-
DOCK_SOURCE_LOGP3.889260-
DOCK_SOURCE_LOGP3.889260-
DOCK_SOURCE_LOGP3.889260-
DOCK_SOURCE_LOGP3.889260-
DOCK_SOURCE_LOGP3.889260-
DOCK_SOURCE_LOGP3.889260-
DOCK_SOURCE_LOGP3.889260-
DOCK_SOURCE_LOGP3.889260-
DOCK_SOURCE_MW423.513000-
DOCK_SOURCE_MW423.513000-
DOCK_SOURCE_MW423.513000-
DOCK_SOURCE_MW423.513000-
DOCK_SOURCE_MW423.513000-
DOCK_SOURCE_MW423.513000-
DOCK_SOURCE_MW423.513000-
DOCK_SOURCE_MW423.513000-
DOCK_SOURCE_NAMEMK218-
DOCK_SOURCE_NAMEMK218-
DOCK_SOURCE_NAMEMK218-
DOCK_SOURCE_NAMEMK218-
DOCK_SOURCE_NAMEMK218-
DOCK_SOURCE_NAMEMK218-
DOCK_SOURCE_NAMEMK218-
DOCK_SOURCE_NAMEMK218-
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_TPSA100.630000-
DOCK_SOURCE_TPSA100.630000-
DOCK_SOURCE_TPSA100.630000-
DOCK_SOURCE_TPSA100.630000-
DOCK_SOURCE_TPSA100.630000-
DOCK_SOURCE_TPSA100.630000-
DOCK_SOURCE_TPSA100.630000-
DOCK_SOURCE_TPSA100.630000-
DOCK_STRAIN_DELTA16.339741-
DOCK_STRAIN_DELTA21.309608-
DOCK_STRAIN_DELTA17.153334-
DOCK_STRAIN_DELTA25.929817-
DOCK_STRAIN_DELTA27.669268-
DOCK_STRAIN_DELTA22.123385-
DOCK_STRAIN_DELTA19.585559-
DOCK_STRAIN_DELTA20.312576-
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_TARGETT09-
DOCK_TARGETT12-
DOCK_TARGETT10-
DOCK_TARGETT03-
DOCK_TARGETT02-
DOCK_TARGETT13-
DOCK_TARGETT07-
DOCK_TARGETT22-
EXACT_MASS423.21580640800005Da
FORMULAC24H29N3O4-
HBA6-
HBD3-
LOGP3.8892600000000033-
MOL_WEIGHT423.51300000000015g/mol
QED_SCORE0.5384888512034406-
ROTATABLE_BONDS5-
TPSA100.63000000000001A^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
T07 T07 selection_import_t07 1
native pose available
 0.36726388649663205 -28.4462 12 0.63 - Best pose
T02 T02 selection_import_t02 1
native pose available
 1.0999927831279912 -20.6112 15 0.71 - Best pose
T09 T09 selection_import_t09 1
native pose available
 1.8367897261852835 -28.4151 13 0.62 - Best pose
T03 T03 selection_import_t03 1
native pose available
 2.868228427114262 -29.1342 10 0.50 - Best pose
T13 T13 selection_import_t13 1
native pose available
 3.202189693744015 -24.7522 14 0.74 - Best pose
T22 T22 selection_import_t22 1
native pose available
 3.3044571743805284 -27.1386 21 1.00 - Best pose
T12 T12 selection_import_t12 1
native pose available
 3.688372365417219 -23.7953 15 0.94 - Best pose
T10 T10 selection_import_t10 1
native pose available
 4.273909764805231 -28.8847 17 1.00 - Best pose
T07 — T07 1 poses · report selection_import_t07
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 0.36726388649663205 -1.07634 -28.4462 9 16 12 0.63 0.50 0.40 0.40 - no geometry warning; 12 clashes; 1 protein contact clash; 1 severe cofactor-context clash 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
329 1.0999927831279912 -0.892143 -20.6112 3 19 15 0.71 0.00 0.00 0.00 - no geometry warning; 15 clashes; 2 protein contact clashes; moderate strain Δ 25.9 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
247 1.8367897261852835 -0.996002 -28.4151 5 17 13 0.62 0.43 0.50 0.50 - no geometry warning; 11 clashes; 1 protein clash 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
328 2.868228427114262 -0.971001 -29.1342 5 15 10 0.50 0.00 0.00 0.00 - no geometry warning; 11 clashes; 2 protein clashes; moderate strain Δ 20.3 Open pose
T13 — T13 1 poses · report selection_import_t13
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
209 3.202189693744015 -0.93039 -24.7522 7 15 14 0.74 0.44 0.43 0.57 - no geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 22.1 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
239 3.3044571743805284 -1.13103 -27.1386 13 24 21 1.00 0.47 0.45 0.45 - no geometry warning; 14 clashes; 2 protein clashes; moderate strain Δ 27.7 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
236 3.688372365417219 -0.891707 -23.7953 8 18 15 0.94 0.33 0.40 0.40 - no geometry warning; 14 clashes; 2 protein clashes; moderate strain Δ 21.3 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
215 4.273909764805231 -1.01116 -28.8847 9 18 17 1.00 0.38 0.45 0.64 - no geometry warning; 11 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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