FAIRMol

MK220

ID 167

DB fairmolThis detail page is pinned to the current database context.
Back to results Open docking pose (10)
2D structure

SMILES: Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CCc1cn(CCc3ccc(O)c(O)c3)nn1)O2

Formula: C25H31N3O4 | MW: 437.54000000000013

LogP: 4.279360000000004 | TPSA: 100.63000000000001

HBA/HBD: 6/3 | RotB: 6

InChIKey: BMSDLJAELJZVBG-RUZDIDTESA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern H-bond donor 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-0.968125-
DOCK_BASE_INTER_RANK-0.716261-
DOCK_BASE_INTER_RANK-0.950834-
DOCK_BASE_INTER_RANK-0.802147-
DOCK_BASE_INTER_RANK-0.705542-
DOCK_BASE_INTER_RANK-0.927161-
DOCK_BASE_INTER_RANK-0.935886-
DOCK_BASE_INTER_RANK-0.775497-
DOCK_BASE_INTER_RANK-0.878682-
DOCK_BASE_INTER_RANK-0.874068-
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_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT25.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT10.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENT_ID21-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID22-
DOCK_EXPERIMENT_ID20-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID16-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID15-
DOCK_EXPERIMENT_ID3-
DOCK_FINAL_RANK3.716208-
DOCK_FINAL_RANK4.277927-
DOCK_FINAL_RANK5.495280-
DOCK_FINAL_RANK4.166366-
DOCK_FINAL_RANK2.734829-
DOCK_FINAL_RANK1.322394-
DOCK_FINAL_RANK3.963652-
DOCK_FINAL_RANK4.962086-
DOCK_FINAL_RANK2.014161-
DOCK_FINAL_RANK3.165424-
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_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_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_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ALA151-
DOCK_IFP::A:ALA1581-
DOCK_IFP::A:ALA2091-
DOCK_IFP::A:ALA241-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ARG741-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1261-
DOCK_IFP::A:ASN2081-
DOCK_IFP::A:ASN2451-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASN411-
DOCK_IFP::A:ASP1291-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:ASP711-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLU211-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLU431-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY711-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:GLY751-
DOCK_IFP::A:GLY771-
DOCK_IFP::A:GLY851-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE761-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1011-
DOCK_IFP::A:LEU1301-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU3821-
DOCK_IFP::A:LEU391-
DOCK_IFP::A:LEU3991-
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:LYS951-
DOCK_IFP::A:MET3861-
DOCK_IFP::A:MET3931-
DOCK_IFP::A:MET4711-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET701-
DOCK_IFP::A:MET981-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE381-
DOCK_IFP::A:PHE3831-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO3381-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:SER1571-
DOCK_IFP::A:SER221-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:SER4701-
DOCK_IFP::A:SER601-
DOCK_IFP::A:SER861-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR691-
DOCK_IFP::A:THR741-
DOCK_IFP::A:THR831-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:TYR941-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL3361-
DOCK_IFP::A:VAL871-
DOCK_IFP::A:VAL881-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:ASN2451-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:ASP711-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLY1571-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:MET531-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PHE911-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:PRO501-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:SER711-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:TYR4081-
DOCK_IFP::B:TYR461-
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_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.611355-
DOCK_MAX_CLASH_OVERLAP0.611364-
DOCK_MAX_CLASH_OVERLAP0.611308-
DOCK_MAX_CLASH_OVERLAP0.611266-
DOCK_MAX_CLASH_OVERLAP0.611295-
DOCK_MAX_CLASH_OVERLAP0.611354-
DOCK_MAX_CLASH_OVERLAP0.611234-
DOCK_MAX_CLASH_OVERLAP0.611340-
DOCK_MAX_CLASH_OVERLAP0.611306-
DOCK_MAX_CLASH_OVERLAP0.611340-
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_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK4.252944-
DOCK_PRE_RANK4.931788-
DOCK_PRE_RANK3.677709-
DOCK_PRE_RANK3.936903-
DOCK_PRE_RANK4.126353-
DOCK_PRE_RANK2.701209-
DOCK_PRE_RANK5.468755-
DOCK_PRE_RANK1.988739-
DOCK_PRE_RANK1.299489-
DOCK_PRE_RANK3.137466-
DOCK_PRIMARY_POSE_ID5667-
DOCK_PRIMARY_POSE_ID14479-
DOCK_PRIMARY_POSE_ID6313-
DOCK_PRIMARY_POSE_ID9880-
DOCK_PRIMARY_POSE_ID10530-
DOCK_PRIMARY_POSE_ID1685-
DOCK_PRIMARY_POSE_ID13200-
DOCK_PRIMARY_POSE_ID9122-
DOCK_PRIMARY_POSE_ID340-
DOCK_PRIMARY_POSE_ID13848-
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_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t01-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t22-
DOCK_REPORT_IDselection_import_t20-
DOCK_REPORT_IDselection_import_t21-
DOCK_REPORT_IDselection_import_t15-
DOCK_REPORT_IDselection_import_t03-
DOCK_REPORT_IDselection_import_t16-
DOCK_REPORT_IDselection_import_t10-
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:SER71;B:TYR46-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU467;A:LEU399;A:MET393;A:MET471;A:PHE396;A:PRO398;A:SER394;A:SER395;A:SER470;A:THR397-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:LYS90;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:THR83;A:TYR162;A:VAL156;A:VAL31;A:VAL87-
DOCK_RESIDUE_CONTACTSA:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:CYS72;A:GLY73;A:GLY75;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:ILE76;A:LEU101;A:THR74;A:TYR49-
DOCK_RESIDUE_CONTACTSB:ARG74;B:ASN245;B:ASP71;B:GLY214;B:GLY215;B:LYS211;B:MET70;B:PRO212;B:PRO213;B:TYR408-
DOCK_RESIDUE_CONTACTSA:ALA158;A:ALA24;A:ALA40;A:ASN126;A:ASN41;A:ASP129;A:GLN42;A:GLU21;A:GLU43;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:NDP301;B:ALA32;B:ARG48;B:ASP52;B:GLY157;B:ILE45;B:MET53;B:PHE56;B:PHE91;B:PRO50;B:PRO88;B:THR83;B:TRP47;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL49;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA90;A:ARG74;A:ASN208;A:ASN245;A:ASP71;A:GLY85;A:LYS211;A:LYS89;A:MET70;A:PRO212;A:PRO213;A:SER86;A:VAL88-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:GLU31;A:GLY21;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:SER60;A:TRP25;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ARG242;A:ARG337;A:ASP243;A:ASP385;A:GLU384;A:LEU339;A:LEU382;A:MET386;A:PHE383;A:PRO338;A:SER282;A:THR241;A:VAL336-
DOCK_SCAFFOLDc1ccc(CCn2cc(CCC3CCc4ccccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(CCC3CCc4ccccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(CCC3CCc4ccccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(CCC3CCc4ccccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(CCC3CCc4ccccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(CCC3CCc4ccccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(CCC3CCc4ccccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(CCC3CCc4ccccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(CCC3CCc4ccccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(CCC3CCc4ccccc4O3)nn2)cc1-
DOCK_SCORE-29.938500-
DOCK_SCORE-18.340400-
DOCK_SCORE-24.265100-
DOCK_SCORE-20.106300-
DOCK_SCORE-21.365600-
DOCK_SCORE-19.697600-
DOCK_SCORE-19.403300-
DOCK_SCORE-20.315200-
DOCK_SCORE-25.723200-
DOCK_SCORE-24.459500-
DOCK_SCORE_INTER-28.117800-
DOCK_SCORE_INTER-24.815900-
DOCK_SCORE_INTER-22.920400-
DOCK_SCORE_INTER-29.948400-
DOCK_SCORE_INTER-22.577300-
DOCK_SCORE_INTER-30.980000-
DOCK_SCORE_INTER-25.668700-
DOCK_SCORE_INTER-29.669200-
DOCK_SCORE_INTER-27.970200-
DOCK_SCORE_INTER-30.426700-
DOCK_SCORE_INTER_KCAL-7.399449-
DOCK_SCORE_INTER_KCAL-5.392498-
DOCK_SCORE_INTER_KCAL-5.927178-
DOCK_SCORE_INTER_KCAL-6.130866-
DOCK_SCORE_INTER_KCAL-6.680570-
DOCK_SCORE_INTER_KCAL-5.474446-
DOCK_SCORE_INTER_KCAL-7.086370-
DOCK_SCORE_INTER_KCAL-7.153056-
DOCK_SCORE_INTER_KCAL-6.715824-
DOCK_SCORE_INTER_KCAL-7.267296-
DOCK_SCORE_INTER_NORM-0.775497-
DOCK_SCORE_INTER_NORM-0.874068-
DOCK_SCORE_INTER_NORM-0.927161-
DOCK_SCORE_INTER_NORM-0.968125-
DOCK_SCORE_INTER_NORM-0.935886-
DOCK_SCORE_INTER_NORM-0.705542-
DOCK_SCORE_INTER_NORM-0.878682-
DOCK_SCORE_INTER_NORM-0.716261-
DOCK_SCORE_INTER_NORM-0.950834-
DOCK_SCORE_INTER_NORM-0.802147-
DOCK_SCORE_INTRA4.236940-
DOCK_SCORE_INTRA5.118280-
DOCK_SCORE_INTRA5.562430-
DOCK_SCORE_INTRA5.404110-
DOCK_SCORE_INTRA6.752190-
DOCK_SCORE_INTRA1.041480-
DOCK_SCORE_INTRA7.654930-
DOCK_SCORE_INTRA3.517020-
DOCK_SCORE_INTRA4.225120-
DOCK_SCORE_INTRA5.822290-
DOCK_SCORE_INTRA_KCAL1.828349-
DOCK_SCORE_INTRA_KCAL1.390631-
DOCK_SCORE_INTRA_KCAL1.612734-
DOCK_SCORE_INTRA_KCAL1.222481-
DOCK_SCORE_INTRA_KCAL1.290750-
DOCK_SCORE_INTRA_KCAL1.328564-
DOCK_SCORE_INTRA_KCAL0.248753-
DOCK_SCORE_INTRA_KCAL1.011976-
DOCK_SCORE_INTRA_KCAL0.840026-
DOCK_SCORE_INTRA_KCAL1.009153-
DOCK_SCORE_INTRA_NORM0.168879-
DOCK_SCORE_INTRA_NORM0.211006-
DOCK_SCORE_INTRA_NORM0.132404-
DOCK_SCORE_INTRA_NORM0.159946-
DOCK_SCORE_INTRA_NORM0.109907-
DOCK_SCORE_INTRA_NORM0.181947-
DOCK_SCORE_INTRA_NORM0.132035-
DOCK_SCORE_INTRA_NORM0.173826-
DOCK_SCORE_INTRA_NORM0.032546-
DOCK_SCORE_INTRA_NORM0.239217-
DOCK_SCORE_KCAL-4.704693-
DOCK_SCORE_KCAL-6.143883-
DOCK_SCORE_KCAL-5.842054-
DOCK_SCORE_KCAL-5.795622-
DOCK_SCORE_KCAL-4.634401-
DOCK_SCORE_KCAL-4.380531-
DOCK_SCORE_KCAL-7.150691-
DOCK_SCORE_KCAL-5.103088-
DOCK_SCORE_KCAL-4.852204-
DOCK_SCORE_KCAL-4.802309-
DOCK_SCORE_NORM-0.803851-
DOCK_SCORE_NORM-0.615551-
DOCK_SCORE_NORM-0.634851-
DOCK_SCORE_NORM-0.935579-
DOCK_SCORE_NORM-0.764361-
DOCK_SCORE_NORM-0.606354-
DOCK_SCORE_NORM-0.628321-
DOCK_SCORE_NORM-0.667676-
DOCK_SCORE_NORM-0.758283-
DOCK_SCORE_NORM-0.573137-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.144858-
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_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.004527-
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_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_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_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_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_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET15_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET10_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET20_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_FILET01_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET09_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET03_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET22_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC25H31N3O4-
DOCK_SOURCE_FORMULAC25H31N3O4-
DOCK_SOURCE_FORMULAC25H31N3O4-
DOCK_SOURCE_FORMULAC25H31N3O4-
DOCK_SOURCE_FORMULAC25H31N3O4-
DOCK_SOURCE_FORMULAC25H31N3O4-
DOCK_SOURCE_FORMULAC25H31N3O4-
DOCK_SOURCE_FORMULAC25H31N3O4-
DOCK_SOURCE_FORMULAC25H31N3O4-
DOCK_SOURCE_FORMULAC25H31N3O4-
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_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_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_LOGP4.279360-
DOCK_SOURCE_LOGP4.279360-
DOCK_SOURCE_LOGP4.279360-
DOCK_SOURCE_LOGP4.279360-
DOCK_SOURCE_LOGP4.279360-
DOCK_SOURCE_LOGP4.279360-
DOCK_SOURCE_LOGP4.279360-
DOCK_SOURCE_LOGP4.279360-
DOCK_SOURCE_LOGP4.279360-
DOCK_SOURCE_LOGP4.279360-
DOCK_SOURCE_MW437.540000-
DOCK_SOURCE_MW437.540000-
DOCK_SOURCE_MW437.540000-
DOCK_SOURCE_MW437.540000-
DOCK_SOURCE_MW437.540000-
DOCK_SOURCE_MW437.540000-
DOCK_SOURCE_MW437.540000-
DOCK_SOURCE_MW437.540000-
DOCK_SOURCE_MW437.540000-
DOCK_SOURCE_MW437.540000-
DOCK_SOURCE_NAMEMK220-
DOCK_SOURCE_NAMEMK220-
DOCK_SOURCE_NAMEMK220-
DOCK_SOURCE_NAMEMK220-
DOCK_SOURCE_NAMEMK220-
DOCK_SOURCE_NAMEMK220-
DOCK_SOURCE_NAMEMK220-
DOCK_SOURCE_NAMEMK220-
DOCK_SOURCE_NAMEMK220-
DOCK_SOURCE_NAMEMK220-
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_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_SOURCE_TPSA100.630000-
DOCK_SOURCE_TPSA100.630000-
DOCK_STRAIN_DELTA20.009308-
DOCK_STRAIN_DELTA21.308182-
DOCK_STRAIN_DELTA22.162052-
DOCK_STRAIN_DELTA29.585686-
DOCK_STRAIN_DELTA25.860751-
DOCK_STRAIN_DELTA21.146400-
DOCK_STRAIN_DELTA20.338153-
DOCK_STRAIN_DELTA18.393856-
DOCK_STRAIN_DELTA28.737884-
DOCK_STRAIN_DELTA23.746140-
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_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT15-
DOCK_TARGETT09-
DOCK_TARGETT21-
DOCK_TARGETT03-
DOCK_TARGETT20-
DOCK_TARGETT14-
DOCK_TARGETT01-
DOCK_TARGETT22-
DOCK_TARGETT10-
DOCK_TARGETT16-
EXACT_MASS437.231456472Da
FORMULAC25H31N3O4-
HBA6-
HBD3-
LOGP4.279360000000004-
MOL_WEIGHT437.54000000000013g/mol
QED_SCORE0.49784257792548625-
ROTATABLE_BONDS6-
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
T01 T01 selection_import_t01 1
native pose available
 1.3223938073115098 -24.2651 13 0.62 - Best pose
T15 T15 selection_import_t15 1
native pose available
 2.014161173473132 -19.6976 7 0.54 - Best pose
T21 T21 selection_import_t21 1
native pose available
 2.73482945957276 -21.3656 13 0.93 - Best pose
T09 T09 selection_import_t09 1
native pose available
 3.165423711787248 -20.1063 15 0.71 - Best pose
T14 T14 selection_import_t14 1
native pose available
 3.7162080227370713 -20.3152 9 0.60 - Best pose
T16 T16 selection_import_t16 1
native pose available
 3.9636524130908617 -19.4033 9 0.75 - Best pose
T10 T10 selection_import_t10 1
native pose available
 4.166365624759972 -25.7232 16 0.94 - Best pose
T03 T03 selection_import_t03 1
native pose available
 4.277927265958028 -24.4595 15 0.75 - Best pose
T20 T20 selection_import_t20 1
native pose available
 4.96208626260307 -18.3404 8 1.00 - Best pose
T22 T22 selection_import_t22 1
native pose available
 5.4952799348659935 -29.9385 21 1.00 - 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
340 1.3223938073115098 -0.927161 -24.2651 8 16 13 0.62 0.40 0.40 0.40 - no geometry warning; 13 clashes; 5 protein contact clashes; 2 cofactor-context clashes 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
394 2.014161173473132 -0.775497 -19.6976 10 10 7 0.54 - - - - no geometry warning; 13 clashes; 8 protein contact clashes; moderate strain Δ 20.3 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
290 2.73482945957276 -0.878682 -21.3656 12 17 13 0.93 0.50 0.67 0.62 - no geometry warning; 13 clashes; 1 protein clash; 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
249 3.165423711787248 -0.802147 -20.1063 3 19 15 0.71 0.14 0.17 0.17 - no geometry warning; 12 clashes; 2 protein clashes; moderate strain Δ 22.2 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
314 3.7162080227370713 -0.874068 -20.3152 7 13 9 0.60 0.00 0.20 0.20 - no geometry warning; 12 clashes; 2 protein clashes; moderate strain Δ 28.7 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
365 3.9636524130908617 -0.716261 -19.4033 6 14 9 0.75 - - - - no geometry warning; 13 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
217 4.166365624759972 -0.935886 -25.7232 10 16 16 0.94 0.38 0.36 0.45 - no geometry warning; 12 clashes; 2 protein clashes; moderate strain Δ 29.6 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
330 4.277927265958028 -0.950834 -24.4595 5 17 15 0.75 0.29 0.20 0.20 - no geometry warning; 12 clashes; 3 protein clashes; moderate strain Δ 20.0 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
321 4.96208626260307 -0.705542 -18.3404 7 11 8 1.00 0.50 1.00 1.00 - no geometry warning; 13 clashes; 4 protein clashes; moderate strain Δ 23.7 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
241 5.4952799348659935 -0.968125 -29.9385 9 25 21 1.00 0.33 0.36 0.36 - no geometry warning; 11 clashes; 3 protein clashes; moderate strain Δ 21.1 Open pose
Loading PharmaFP-250 analysis…

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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