FAIRMol

OHD_TC2_13

ID 455

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (55)
2D structure

SMILES: c1cc2nc(c1)CNCC[NH+](CCNCc1ccc3ccc4ccc(C[NH2+]CCN5CC[NH2+]Cc6cccc(n6)C[NH2+]CC5)nc4c3n1)CCNC2

Formula: C40H58N12+4 | MW: 706.9879999999999

LogP: -2.353500000000004 | TPSA: 145.16000000000003

HBA/HBD: 8/7 | RotB: 10

InChIKey: RTOHEVHSFTYVGQ-UHFFFAOYSA-R

Recognized patterns

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

Bio motif

H-bond acceptor N ×5 H-bond donor ×7 Gatekeeper aromatic Ionizable base ×3 P-gp efflux flag

Functional group

Secondary amine ×3 Tertiary amine

Ring system

Benzene Pyridine ×4 Quinoline ×2
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.495330-
DOCK_BASE_INTER_RANK-0.578154-
DOCK_BASE_INTER_RANK-0.632290-
DOCK_BASE_INTER_RANK-0.592332-
DOCK_BASE_INTER_RANK-0.437474-
DOCK_BASE_INTER_RANK-0.428930-
DOCK_BASE_INTER_RANK-0.348891-
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_COUNT18.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CLASH_COUNT19.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT22.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID18-
DOCK_FINAL_RANK11.266985-
DOCK_FINAL_RANK10.909767-
DOCK_FINAL_RANK7.975931-
DOCK_FINAL_RANK10.029600-
DOCK_FINAL_RANK7.948124-
DOCK_FINAL_RANK9.144266-
DOCK_FINAL_RANK12.472139-
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:ALA321-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG4721-
DOCK_IFP::A:ARG481-
DOCK_IFP::A:ARG741-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:ASN2081-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLN2201-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU2171-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:HIS4611-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS131-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS2201-
DOCK_IFP::A:LYS4071-
DOCK_IFP::A:LYS4101-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET4711-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET701-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO501-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:SER441-
DOCK_IFP::A:SER4701-
DOCK_IFP::A:SER861-
DOCK_IFP::A:SER861-
DOCK_IFP::A:SER871-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:THR4731-
DOCK_IFP::A:THR541-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR711-
DOCK_IFP::A:THR831-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP471-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR981-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2111-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL491-
DOCK_IFP::A:VAL871-
DOCK_IFP::A:VAL881-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA771-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:ASN2451-
DOCK_IFP::B:GLU821-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY2461-
DOCK_IFP::B:GLY851-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS2161-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PHE831-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:SER761-
DOCK_IFP::B:SER861-
DOCK_IFP::B:TRP811-
DOCK_IFP::B:VAL881-
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_INTRA_OUTLIER_SIDEraw_high-
DOCK_MAX_CLASH_OVERLAP0.647661-
DOCK_MAX_CLASH_OVERLAP0.643343-
DOCK_MAX_CLASH_OVERLAP0.643334-
DOCK_MAX_CLASH_OVERLAP0.643431-
DOCK_MAX_CLASH_OVERLAP0.647676-
DOCK_MAX_CLASH_OVERLAP0.643242-
DOCK_MAX_CLASH_OVERLAP0.642269-
DOCK_POSE_COUNT10-
DOCK_POSE_COUNT9-
DOCK_POSE_COUNT7-
DOCK_POSE_COUNT10-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT5-
DOCK_PRE_RANK5.038396-
DOCK_PRE_RANK5.649638-
DOCK_PRE_RANK4.552595-
DOCK_PRE_RANK6.092755-
DOCK_PRE_RANK4.735518-
DOCK_PRE_RANK4.414349-
DOCK_PRE_RANK6.410657-
DOCK_PRIMARY_POSE_ID537-
DOCK_PRIMARY_POSE_ID3721-
DOCK_PRIMARY_POSE_ID13189-
DOCK_PRIMARY_POSE_ID20844-
DOCK_PRIMARY_POSE_ID31304-
DOCK_PRIMARY_POSE_ID34921-
DOCK_PRIMARY_POSE_ID47422-
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_IDdockmulti_91311c650f2e_T02-
DOCK_REPORT_IDdockmulti_91311c650f2e_T03-
DOCK_REPORT_IDdockmulti_91311c650f2e_T08-
DOCK_REPORT_IDdockmulti_91311c650f2e_T11-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
DOCK_REPORT_IDdockmulti_91311c650f2e_T20-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ASN65;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:THR57;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG48;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO50;A:PRO88;A:SER44;A:SER86;A:THR54;A:THR83;A:TRP47;A:VAL156;A:VAL49;A:VAL87-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLU217;A:LEU208;A:LEU209;A:LYS13;A:LYS220;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:TRP221;A:TYR174;A:TYR98;A:VAL211-
DOCK_RESIDUE_CONTACTSA:ALA40;A:ASN125;A:GLN124;A:GLN220;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:PRO223;A:THR71;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA77;B:ALA90;B:ARG74;B:ASN245;B:GLU82;B:GLY214;B:GLY215;B:GLY246;B:GLY85;B:LEU73;B:LYS211;B:LYS216;B:LYS89;B:MET70;B:PHE83;B:PRO212;B:PRO213;B:SER76;B:SER86;B:TRP81;B:VAL88-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA90;A:ARG74;A:ASN208;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PRO187;A:PRO212;A:PRO213;A:SER86;A:SER87;A:TYR210;A:VAL88-
DOCK_RESIDUE_CONTACTSA:ARG472;A:ASN402;A:GLU466;A:GLU467;A:HIS461;A:LEU399;A:LYS407;A:LYS410;A:MET471;A:PHE396;A:PRO398;A:SER394;A:SER395;A:SER470;A:THR397;A:THR463;A:THR473-
DOCK_SCAFFOLDc1cc2nc(c1)CNCC[NH+](CCNCc1ccc3ccc4ccc(C[NH2+]CCN5CC[NH2+]Cc6cccc(n6)C[NH2+]CC5)nc4c3n1)CCNC2-
DOCK_SCAFFOLDc1cc2nc(c1)C[NH2+]CCN(CCNCc1ccc3ccc4ccc(C[NH2+]CCN5CC[NH2+]Cc6cccc(n6)C[NH2+]CC5)nc4c3n1)CCNC2-
DOCK_SCAFFOLDc1cc2nc(c1)C[NH2+]CCN(CCNCc1ccc3ccc4ccc(C[NH2+]CCN5CC[NH2+]Cc6cccc(n6)C[NH2+]CC5)nc4c3n1)CCNC2-
DOCK_SCAFFOLDc1cc2nc(c1)CNCCN(CC[NH2+]Cc1ccc3ccc4ccc(C[NH2+]CCN5CC[NH2+]Cc6cccc(n6)C[NH2+]CC5)nc4c3n1)CCNC2-
DOCK_SCAFFOLDc1cc2nc(c1)CNCC[NH+](CCNCc1ccc3ccc4ccc(C[NH2+]CCN5CC[NH2+]Cc6cccc(n6)C[NH2+]CC5)nc4c3n1)CCNC2-
DOCK_SCAFFOLDc1cc2nc(c1)C[NH2+]CCN(CCNCc1ccc3ccc4ccc(C[NH2+]CCN5CC[NH2+]Cc6cccc(n6)C[NH2+]CC5)nc4c3n1)CCNC2-
DOCK_SCAFFOLDc1cc2nc(c1)C[NH2+]CCN(CC[NH2+]Cc1ccc3ccc4ccc(C[NH2+]CCN5CCNCc6cccc(n6)C[NH2+]CC5)nc4c3n1)CCNC2-
DOCK_SCORE-28.600700-
DOCK_SCORE-24.018700-
DOCK_SCORE-23.111000-
DOCK_SCORE-28.248200-
DOCK_SCORE-19.667800-
DOCK_SCORE-17.675900-
DOCK_SCORE-5.991630-
DOCK_SCORE_INTER-25.757200-
DOCK_SCORE_INTER-30.064000-
DOCK_SCORE_INTER-32.879100-
DOCK_SCORE_INTER-30.801300-
DOCK_SCORE_INTER-22.748600-
DOCK_SCORE_INTER-22.304400-
DOCK_SCORE_INTER-18.142300-
DOCK_SCORE_INTER_KCAL-6.152004-
DOCK_SCORE_INTER_KCAL-7.180666-
DOCK_SCORE_INTER_KCAL-7.853042-
DOCK_SCORE_INTER_KCAL-7.356767-
DOCK_SCORE_INTER_KCAL-5.433412-
DOCK_SCORE_INTER_KCAL-5.327317-
DOCK_SCORE_INTER_KCAL-4.333216-
DOCK_SCORE_INTER_NORM-0.495330-
DOCK_SCORE_INTER_NORM-0.578154-
DOCK_SCORE_INTER_NORM-0.632290-
DOCK_SCORE_INTER_NORM-0.592332-
DOCK_SCORE_INTER_NORM-0.437474-
DOCK_SCORE_INTER_NORM-0.428930-
DOCK_SCORE_INTER_NORM-0.348891-
DOCK_SCORE_INTRA-2.846260-
DOCK_SCORE_INTRA6.045340-
DOCK_SCORE_INTRA9.768080-
DOCK_SCORE_INTRA2.553090-
DOCK_SCORE_INTRA3.080830-
DOCK_SCORE_INTRA4.628460-
DOCK_SCORE_INTRA12.150700-
DOCK_SCORE_INTRA_KCAL-0.679818-
DOCK_SCORE_INTRA_KCAL1.443905-
DOCK_SCORE_INTRA_KCAL2.333067-
DOCK_SCORE_INTRA_KCAL0.609795-
DOCK_SCORE_INTRA_KCAL0.735844-
DOCK_SCORE_INTRA_KCAL1.105489-
DOCK_SCORE_INTRA_KCAL2.902146-
DOCK_SCORE_INTRA_NORM-0.054736-
DOCK_SCORE_INTRA_NORM0.116257-
DOCK_SCORE_INTRA_NORM0.187848-
DOCK_SCORE_INTRA_NORM0.049098-
DOCK_SCORE_INTRA_NORM0.059247-
DOCK_SCORE_INTRA_NORM0.089009-
DOCK_SCORE_INTRA_NORM0.233667-
DOCK_SCORE_KCAL-6.831163-
DOCK_SCORE_KCAL-5.736770-
DOCK_SCORE_KCAL-5.519970-
DOCK_SCORE_KCAL-6.746970-
DOCK_SCORE_KCAL-4.697575-
DOCK_SCORE_KCAL-4.221818-
DOCK_SCORE_KCAL-1.431077-
DOCK_SCORE_NORM-0.550013-
DOCK_SCORE_NORM-0.461898-
DOCK_SCORE_NORM-0.444442-
DOCK_SCORE_NORM-0.543234-
DOCK_SCORE_NORM-0.378227-
DOCK_SCORE_NORM-0.339921-
DOCK_SCORE_NORM-0.115224-
DOCK_SCORE_RESTR0.002728-
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_NORM0.000052-
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_FILEresults_T02_top1000.sdf-
DOCK_SOURCE_FILEresults_T03_top1000.sdf-
DOCK_SOURCE_FILEresults_T08_top1000.sdf-
DOCK_SOURCE_FILEresults_T11_top1000.sdf-
DOCK_SOURCE_FILEresults_T15_top1000.sdf-
DOCK_SOURCE_FILEresults_T16_top1000.sdf-
DOCK_SOURCE_FILEresults_T20_top1000.sdf-
DOCK_SOURCE_FORMULAC40H58N12+4-
DOCK_SOURCE_FORMULAC40H58N12+4-
DOCK_SOURCE_FORMULAC40H58N12+4-
DOCK_SOURCE_FORMULAC40H58N12+4-
DOCK_SOURCE_FORMULAC40H58N12+4-
DOCK_SOURCE_FORMULAC40H58N12+4-
DOCK_SOURCE_FORMULAC40H58N12+4-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBD7.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HBD7.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HEAVY_ATOMS52.000000-
DOCK_SOURCE_HEAVY_ATOMS52.000000-
DOCK_SOURCE_HEAVY_ATOMS52.000000-
DOCK_SOURCE_HEAVY_ATOMS52.000000-
DOCK_SOURCE_HEAVY_ATOMS52.000000-
DOCK_SOURCE_HEAVY_ATOMS52.000000-
DOCK_SOURCE_HEAVY_ATOMS52.000000-
DOCK_SOURCE_LOGP-2.353500-
DOCK_SOURCE_LOGP-1.962600-
DOCK_SOURCE_LOGP-1.962600-
DOCK_SOURCE_LOGP-1.962600-
DOCK_SOURCE_LOGP-2.353500-
DOCK_SOURCE_LOGP-1.962600-
DOCK_SOURCE_LOGP-1.962600-
DOCK_SOURCE_MW706.988000-
DOCK_SOURCE_MW706.988000-
DOCK_SOURCE_MW706.988000-
DOCK_SOURCE_MW706.988000-
DOCK_SOURCE_MW706.988000-
DOCK_SOURCE_MW706.988000-
DOCK_SOURCE_MW706.988000-
DOCK_SOURCE_NAMEOHD_TC2_13-
DOCK_SOURCE_NAMEOHD_TC2_13-
DOCK_SOURCE_NAMEOHD_TC2_13-
DOCK_SOURCE_NAMEOHD_TC2_13-
DOCK_SOURCE_NAMEOHD_TC2_13-
DOCK_SOURCE_NAMEOHD_TC2_13-
DOCK_SOURCE_NAMEOHD_TC2_13-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_TPSA145.160000-
DOCK_SOURCE_TPSA148.540000-
DOCK_SOURCE_TPSA148.540000-
DOCK_SOURCE_TPSA148.540000-
DOCK_SOURCE_TPSA145.160000-
DOCK_SOURCE_TPSA148.540000-
DOCK_SOURCE_TPSA148.540000-
DOCK_STRAIN_DELTA115.809809-
DOCK_STRAIN_DELTA99.668820-
DOCK_STRAIN_DELTA69.055593-
DOCK_STRAIN_DELTA77.614068-
DOCK_STRAIN_DELTA65.543439-
DOCK_STRAIN_DELTA90.831950-
DOCK_STRAIN_DELTA113.024697-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
DOCK_TARGETT03-
DOCK_TARGETT08-
DOCK_TARGETT11-
DOCK_TARGETT15-
DOCK_TARGETT16-
DOCK_TARGETT20-
EXACT_MASS706.4885455363601Da
FORMULAC40H58N12+4-
HBA8-
HBD7-
LOGP-2.353500000000004-
MOL_WEIGHT706.9879999999999g/mol
QED_SCORE0.06323365555706169-
ROTATABLE_BONDS10-
TPSA145.16000000000003A^2

Samples

BatchAmountPurityState

Containers

NameLocationQR

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
T15 T15 dockmulti_91311c650f2e_T15 8
native pose available
 7.9481244218487515 -19.6678 12 0.92 - Best pose
T08 T08 dockmulti_91311c650f2e_T08 7
native pose available
 7.97593081263784 -23.111 13 0.68 - Best pose
T16 T16 dockmulti_91311c650f2e_T16 6
native pose available
 9.1442658582566 -17.6759 10 0.83 - Best pose
T11 T11 dockmulti_91311c650f2e_T11 10
native pose available
 10.029599520397985 -28.2482 14 0.78 - Best pose
T03 T03 dockmulti_91311c650f2e_T03 9
native pose available
 10.90976746308149 -24.0187 15 0.75 - Best pose
T02 T02 dockmulti_91311c650f2e_T02 10
native pose available
 11.266984865890265 -28.6007 15 0.71 - Best pose
T20 T20 dockmulti_91311c650f2e_T20 5
native pose available
 12.47213914697254 -5.99163 8 1.00 - Best pose
T15 — T15 8 poses · report dockmulti_91311c650f2e_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
462 7.9481244218487515 -0.437474 -19.6678 5 22 12 0.92 - - - - no geometry warning; 16 clashes; 6 protein contact clashes; high strain Δ 65.5 Open pose
464 8.935282045401742 -0.47036 -21.447 4 20 12 0.92 - - - - no geometry warning; 16 clashes; 5 protein contact clashes; high strain Δ 86.6 Open pose
463 11.92963014478379 -0.500364 -20.9277 5 21 12 0.92 - - - - no geometry warning; 16 clashes; 11 protein contact clashes; high strain Δ 107.0 Open pose
465 13.143443551544493 -0.480945 -18.9094 4 17 11 0.85 - - - - no geometry warning; 17 clashes; 16 protein contact clashes; high strain Δ 101.1 Open pose
468 12.296181093988555 -0.464405 -17.9692 5 16 11 0.85 - - - - yes excluded; geometry warning; 19 clashes; 1 protein clash; high strain Δ 98.4 Open pose
469 12.46430772951225 -0.446376 -21.1658 4 17 11 0.85 - - - - yes excluded; geometry warning; 18 clashes; 1 protein clash; high strain Δ 80.4 Open pose
466 15.03537812864527 -0.445172 -21.7584 2 17 12 0.92 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 123.2 Open pose
467 16.117565440453866 -0.460596 -18.8298 5 18 12 0.92 - - - - yes excluded; geometry warning; 16 clashes; 2 protein clashes; high strain Δ 116.7 Open pose
T08 — T08 7 poses · report dockmulti_91311c650f2e_T08
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
336 7.97593081263784 -0.63229 -23.111 5 17 13 0.68 0.17 0.20 0.20 - no geometry warning; 19 clashes; 4 protein contact clashes; high strain Δ 69.1 Open pose
331 10.04417759453689 -0.609146 -30.068 3 20 15 0.79 0.17 0.20 0.20 - no geometry warning; 18 clashes; 5 protein contact clashes; high strain Δ 100.4 Open pose
333 15.813705614695238 -0.682495 -24.7993 3 20 15 0.79 0.33 0.20 0.20 - no geometry warning; 17 clashes; 16 protein contact clashes; high strain Δ 150.8 Open pose
335 12.573200775149473 -0.580407 -25.9199 2 18 14 0.74 0.00 0.00 0.00 - yes excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 79.8 Open pose
337 12.905582174096676 -0.662687 -24.3407 4 19 13 0.68 0.17 0.20 0.20 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 102.5 Open pose
334 13.924160690993538 -0.691616 -29.5067 2 18 15 0.79 0.17 0.20 0.20 - yes excluded; geometry warning; 19 clashes; 1 protein clash; high strain Δ 112.8 Open pose
332 17.975806646440386 -0.566102 -24.1916 1 22 16 0.84 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 3 protein clashes; high strain Δ 133.1 Open pose
T16 — T16 6 poses · report dockmulti_91311c650f2e_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
280 9.1442658582566 -0.42893 -17.6759 4 15 10 0.83 - - - - no geometry warning; 17 clashes; 4 protein contact clashes; high strain Δ 90.8 Open pose
279 10.187720482240795 -0.512355 -13.1727 6 14 10 0.83 - - - - no geometry warning; 18 clashes; 8 protein contact clashes; high raw intra; high strain Δ 84.3 Open pose
281 11.459125604266394 -0.422888 -16.49 4 18 10 0.83 - - - - no geometry warning; 16 clashes; 10 protein contact clashes; high strain Δ 103.4 Open pose
277 12.522679345652111 -0.429496 -16.5298 3 14 10 0.83 - - - - yes excluded; geometry warning; 17 clashes; 2 protein clashes; high strain Δ 83.5 Open pose
278 13.414998752921683 -0.415493 -19.5107 3 15 12 1.00 - - - - yes excluded; geometry warning; 18 clashes; 1 protein clash; high strain Δ 128.6 Open pose
276 14.240309936366799 -0.438235 -11.8679 4 13 10 0.83 - - - - yes excluded; geometry warning; 17 clashes; 2 protein clashes; high raw intra; high strain Δ 126.0 Open pose
T11 — T11 10 poses · report dockmulti_91311c650f2e_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
328 10.029599520397985 -0.592332 -28.2482 3 18 14 0.78 0.20 0.20 0.25 - no geometry warning; 16 clashes; 11 protein contact clashes; high strain Δ 77.6 Open pose
331 11.004530376033397 -0.526967 -17.21 6 17 13 0.72 0.20 0.40 0.50 - no geometry warning; 17 clashes; 12 protein contact clashes; high strain Δ 84.9 Open pose
326 11.359583253145745 -0.511374 -19.5864 2 19 14 0.78 0.00 0.20 0.25 - no geometry warning; 18 clashes; 8 protein contact clashes; high strain Δ 107.1 Open pose
322 12.386196601692866 -0.540412 -27.1747 3 17 13 0.72 0.20 0.20 0.25 - no geometry warning; 16 clashes; 9 protein contact clashes; high strain Δ 125.4 Open pose
327 11.322020081278044 -0.560559 -23.2741 2 21 14 0.78 0.20 0.20 0.25 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 96.5 Open pose
323 11.802125974128522 -0.444257 -21.7916 1 19 14 0.78 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 83.2 Open pose
329 12.109633688103084 -0.598468 -25.8901 5 18 13 0.72 0.20 0.60 0.50 - yes excluded; geometry warning; 16 clashes; 2 protein clashes; high strain Δ 79.0 Open pose
324 14.606698959036102 -0.503534 -19.2602 3 18 13 0.72 0.20 0.20 0.25 - yes excluded; geometry warning; 18 clashes; 2 protein clashes; high strain Δ 105.9 Open pose
325 16.074639035878505 -0.558022 -26.9278 2 18 13 0.72 0.20 0.20 0.25 - yes excluded; geometry warning; 16 clashes; 3 protein clashes; high strain Δ 125.7 Open pose
330 16.12546383091265 -0.553484 -27.2224 3 18 13 0.72 0.20 0.20 0.25 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 116.2 Open pose
T03 — T03 9 poses · report dockmulti_91311c650f2e_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
403 10.90976746308149 -0.578154 -24.0187 5 20 15 0.75 0.14 0.20 0.20 - no geometry warning; 17 clashes; 9 protein contact clashes; high strain Δ 99.7 Open pose
404 16.40812488414463 -0.536829 -17.2065 1 20 15 0.75 0.14 0.20 0.20 - no geometry warning; 16 clashes; 21 protein contact clashes; high strain Δ 135.6 Open pose
405 11.535074476388404 -0.515536 -20.1202 3 13 11 0.55 0.00 0.00 0.00 - yes excluded; geometry warning; 18 clashes; 1 protein clash; high strain Δ 71.1 Open pose
402 11.865216481697002 -0.537962 -22.5119 4 16 11 0.55 0.00 0.00 0.00 - yes excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 77.6 Open pose
401 13.736456065762898 -0.528649 -19.4914 2 18 16 0.80 0.00 0.00 0.00 - yes excluded; geometry warning; 17 clashes; 2 protein clashes; high strain Δ 83.0 Open pose
397 16.465260881293354 -0.569592 -21.2812 2 18 16 0.80 0.14 0.20 0.20 - yes excluded; geometry warning; 16 clashes; 2 protein clashes; high strain Δ 139.3 Open pose
399 17.454095753195485 -0.513138 -19.0569 3 18 16 0.80 0.14 0.20 0.20 - yes excluded; geometry warning; 17 clashes; 3 protein clashes; high strain Δ 134.3 Open pose
400 17.87098622526146 -0.565019 -22.3747 3 14 11 0.55 0.00 0.00 0.00 - yes excluded; geometry warning; 20 clashes; 1 protein clash; high strain Δ 152.3 Open pose
398 19.30759160506124 -0.706299 -36.6576 6 19 14 0.70 0.14 0.20 0.20 - yes excluded; geometry warning; 16 clashes; 2 protein clashes; high strain Δ 137.4 Open pose
T02 — T02 10 poses · report dockmulti_91311c650f2e_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
537 11.266984865890265 -0.49533 -28.6007 2 18 15 0.71 0.20 0.40 0.40 - no geometry warning; 18 clashes; 6 protein contact clashes; high strain Δ 115.8 Open pose
540 11.496499183051704 -0.517671 -27.8774 1 20 17 0.81 0.00 0.00 0.00 - no geometry warning; 18 clashes; 7 protein contact clashes; high strain Δ 112.8 Open pose
536 13.917988743274451 -0.546366 -31.1508 3 20 15 0.71 0.20 0.20 0.20 - no geometry warning; 16 clashes; 13 protein contact clashes; high strain Δ 132.7 Open pose
535 13.984519405764608 -0.48126 -13.0783 0 21 18 0.86 0.00 0.00 0.00 - no geometry warning; 19 clashes; 8 protein contact clashes; high strain Δ 146.8 Open pose
544 11.78882477755639 -0.578447 -27.9011 1 21 18 0.86 0.20 0.20 0.20 - yes excluded; geometry warning; 18 clashes; 1 protein clash; high strain Δ 90.1 Open pose
542 11.983719219355146 -0.546222 -22.9846 2 22 18 0.86 0.20 0.40 0.40 - yes excluded; geometry warning; 19 clashes; 1 protein clash; high strain Δ 84.9 Open pose
541 12.354928700247942 -0.480061 -25.4867 0 21 19 0.90 0.00 0.00 0.00 - yes excluded; geometry warning; 17 clashes; 2 protein clashes; high strain Δ 89.4 Open pose
543 16.205595757862035 -0.533801 -14.7805 2 19 15 0.71 0.00 0.20 0.20 - yes excluded; geometry warning; 20 clashes; 2 protein clashes; high strain Δ 104.4 Open pose
538 16.286278191222525 -0.56364 -21.6527 2 19 15 0.71 0.00 0.00 0.00 - yes excluded; geometry warning; 19 clashes; 1 protein clash; high strain Δ 143.7 Open pose
539 16.318264412896248 -0.534011 -16.5476 1 20 17 0.81 0.00 0.00 0.00 - yes excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 159.6 Open pose
T20 — T20 5 poses · report dockmulti_91311c650f2e_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
457 12.47213914697254 -0.348891 -5.99163 9 17 8 1.00 1.00 1.00 1.00 - no geometry warning; 16 clashes; 11 protein contact clashes; high raw intra; high strain Δ 113.0 Open pose
460 12.545609556861535 -0.348046 -17.0649 7 12 6 0.75 0.50 1.00 1.00 - no geometry warning; 16 clashes; 9 protein contact clashes; high strain Δ 124.7 Open pose
459 12.266078523093007 -0.363483 -18.9274 4 12 8 1.00 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 107.5 Open pose
461 12.661045315733768 -0.343353 -13.3872 2 14 8 1.00 0.50 1.00 1.00 - yes excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 117.0 Open pose
458 14.970899941457466 -0.350512 -14.3107 5 14 7 0.88 0.00 0.00 0.00 - yes excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 138.6 Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.
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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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⚗ AI Structural Analysis

Expert medicinal chemistry analysis powered by Claude.

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