FAIRMol

KB_HAT_25

ID 1716

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (21)
2D structure

SMILES: Cc1ccc(S(=O)(=O)Nc2ccc(C[NH+]3CCN(C(=O)c4cccc(C#N)c4)CC3)cc2)cc1

Formula: C26H27N4O3S+ | MW: 475.5940000000002

LogP: 2.2083999999999993 | TPSA: 94.71000000000001

HBA/HBD: 4/2 | RotB: 6

InChIKey: KNVRSNGORYIZSS-UHFFFAOYSA-O

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern H-bond acceptor O Clear highlight

Bio motif

Sulfonamide bioisostere N-Methyl amide ×2 H-bond acceptor N ×2 H-bond acceptor O ×3 H-bond donor ×2 Gatekeeper aromatic ×3 Metal chelator P-gp efflux flag

Functional group

Carbonyl Amide Nitrile Tertiary amine Lactam Sulfonamide

Ring system

Benzene ×3 Piperazine Hexahydropyrimidine Tetrahydropyrimidine
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.848434-
DOCK_BASE_INTER_RANK-0.710666-
DOCK_BASE_INTER_RANK-0.685140-
DOCK_BASE_INTER_RANK-0.573579-
DOCK_BASE_INTER_RANK-0.620281-
DOCK_BASE_INTER_RANK-0.595387-
DOCK_BASE_INTER_RANK-0.654499-
DOCK_BASE_INTER_RANK-0.456027-
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_COUNT15.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID16-
DOCK_EXPERIMENT_ID18-
DOCK_FINAL_RANK6.008003-
DOCK_FINAL_RANK3.934158-
DOCK_FINAL_RANK4.282745-
DOCK_FINAL_RANK6.353834-
DOCK_FINAL_RANK5.673400-
DOCK_FINAL_RANK6.553898-
DOCK_FINAL_RANK7.560784-
DOCK_FINAL_RANK5.273111-
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:ALA2091-
DOCK_IFP::A:ALA2091-
DOCK_IFP::A:ALA2831-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG221-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG3421-
DOCK_IFP::A:ARG501-
DOCK_IFP::A:ASN1931-
DOCK_IFP::A:ASN201-
DOCK_IFP::A:ASN2081-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASN911-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:ASP441-
DOCK_IFP::A:ASP471-
DOCK_IFP::A:CYS261-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLN3411-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU3431-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2151-
DOCK_IFP::A:GLY2151-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:ILE1061-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU251-
DOCK_IFP::A:LEU2631-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU3821-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LYS1141-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS4071-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET4711-
DOCK_IFP::A:MET701-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO3401-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER2181-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:SER4701-
DOCK_IFP::A:SER861-
DOCK_IFP::A:SER871-
DOCK_IFP::A:THR211-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:THR2851-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP921-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR981-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL581-
DOCK_IFP::A:VAL881-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PHE911-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:TRP471-
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_MAX_CLASH_OVERLAP0.617040-
DOCK_MAX_CLASH_OVERLAP0.617035-
DOCK_MAX_CLASH_OVERLAP0.617084-
DOCK_MAX_CLASH_OVERLAP0.662912-
DOCK_MAX_CLASH_OVERLAP0.620295-
DOCK_MAX_CLASH_OVERLAP0.617035-
DOCK_MAX_CLASH_OVERLAP0.704884-
DOCK_MAX_CLASH_OVERLAP0.624626-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT3-
DOCK_POSE_COUNT3-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT3-
DOCK_POSE_COUNT2-
DOCK_PRE_RANK5.336471-
DOCK_PRE_RANK3.676084-
DOCK_PRE_RANK3.852041-
DOCK_PRE_RANK5.361644-
DOCK_PRE_RANK4.813506-
DOCK_PRE_RANK5.605606-
DOCK_PRE_RANK6.691317-
DOCK_PRE_RANK5.094439-
DOCK_PRIMARY_POSE_ID13208-
DOCK_PRIMARY_POSE_ID15792-
DOCK_PRIMARY_POSE_ID21097-
DOCK_PRIMARY_POSE_ID28479-
DOCK_PRIMARY_POSE_ID34938-
DOCK_PRIMARY_POSE_ID42674-
DOCK_PRIMARY_POSE_ID47448-
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_IDdockmulti_91311c650f2e_T08-
DOCK_REPORT_IDdockmulti_91311c650f2e_T09-
DOCK_REPORT_IDdockmulti_91311c650f2e_T11-
DOCK_REPORT_IDdockmulti_91311c650f2e_T14-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
DOCK_REPORT_IDdockmulti_91311c650f2e_T18-
DOCK_REPORT_IDdockmulti_91311c650f2e_T20-
DOCK_RESIDUE_CONTACTSA:ARG14;A:GLY205;A:LEU208;A:LEU209;A:LEU263;A:LYS114;A:MET163;A:MET213;A:NAP301;A:PHE97;A:PRO210;A:SER207;A:TRP221;A:TYR98;A:VAL206-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:ILE45;B:LEU94;B:MET53;B:PHE56;B:PHE91;B:PRO88;B:TRP47;B:VAL156;B:VAL30;B:VAL31;B:VAL49;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ASN193;A:GLN124;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:PRO223;A:SER218;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ALA283;A:ARG22;A:ARG242;A:ARG342;A:ARG50;A:ASN20;A:ASP385;A:ASP44;A:ASP47;A:CYS26;A:GLN341;A:GLU343;A:GLU384;A:LEU25;A:LEU339;A:LEU382;A:PRO340;A:SER282;A:THR21;A:THR241;A:THR285-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA90;A:ASN208;A:GLY214;A:GLY215;A:LYS211;A:LYS89;A:MET70;A:PRO212;A:PRO213;A:SER86;A:SER87;A:TYR210;A:VAL88-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA90;A:ASN91;A:GLY214;A:GLY215;A:LYS211;A:LYS89;A:PRO187;A:PRO212;A:PRO213;A:TRP92;A:TYR210-
DOCK_RESIDUE_CONTACTSA:CYS52;A:GLU18;A:GLY13;A:GLY49;A:ILE106;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53;A:VAL58-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU467;A:LEU399;A:LYS407;A:MET471;A:PHE396;A:PRO398;A:SER394;A:SER395;A:SER470;A:THR397-
DOCK_SCAFFOLDO=C(c1ccccc1)N1CC[NH+](Cc2ccc(NS(=O)(=O)c3ccccc3)cc2)CC1-
DOCK_SCAFFOLDO=C(c1ccccc1)N1CC[NH+](Cc2ccc(NS(=O)(=O)c3ccccc3)cc2)CC1-
DOCK_SCAFFOLDO=C(c1ccccc1)N1CC[NH+](Cc2ccc(NS(=O)(=O)c3ccccc3)cc2)CC1-
DOCK_SCAFFOLDO=C(c1ccccc1)N1CC[NH+](Cc2ccc(NS(=O)(=O)c3ccccc3)cc2)CC1-
DOCK_SCAFFOLDO=C(c1ccccc1)N1CC[NH+](Cc2ccc(NS(=O)(=O)c3ccccc3)cc2)CC1-
DOCK_SCAFFOLDO=C(c1ccccc1)N1CC[NH+](Cc2ccc(NS(=O)(=O)c3ccccc3)cc2)CC1-
DOCK_SCAFFOLDO=C(c1ccccc1)N1CC[NH+](Cc2ccc(NS(=O)(=O)c3ccccc3)cc2)CC1-
DOCK_SCAFFOLDO=C(c1ccccc1)N1CC[NH+](Cc2ccc(NS(=O)(=O)c3ccccc3)cc2)CC1-
DOCK_SCORE-24.505200-
DOCK_SCORE-24.496600-
DOCK_SCORE-21.781200-
DOCK_SCORE-16.435600-
DOCK_SCORE-16.631700-
DOCK_SCORE-20.173300-
DOCK_SCORE-19.113200-
DOCK_SCORE-14.805000-
DOCK_SCORE_INTER-28.846800-
DOCK_SCORE_INTER-24.162600-
DOCK_SCORE_INTER-23.294700-
DOCK_SCORE_INTER-19.501700-
DOCK_SCORE_INTER-21.089500-
DOCK_SCORE_INTER-20.243100-
DOCK_SCORE_INTER-22.253000-
DOCK_SCORE_INTER-15.504900-
DOCK_SCORE_INTER_KCAL-6.889943-
DOCK_SCORE_INTER_KCAL-5.771140-
DOCK_SCORE_INTER_KCAL-5.563846-
DOCK_SCORE_INTER_KCAL-4.657903-
DOCK_SCORE_INTER_KCAL-5.037143-
DOCK_SCORE_INTER_KCAL-4.834983-
DOCK_SCORE_INTER_KCAL-5.315040-
DOCK_SCORE_INTER_KCAL-3.703283-
DOCK_SCORE_INTER_NORM-0.848434-
DOCK_SCORE_INTER_NORM-0.710666-
DOCK_SCORE_INTER_NORM-0.685140-
DOCK_SCORE_INTER_NORM-0.573579-
DOCK_SCORE_INTER_NORM-0.620281-
DOCK_SCORE_INTER_NORM-0.595387-
DOCK_SCORE_INTER_NORM-0.654499-
DOCK_SCORE_INTER_NORM-0.456027-
DOCK_SCORE_INTRA4.341530-
DOCK_SCORE_INTRA-0.333914-
DOCK_SCORE_INTRA1.513530-
DOCK_SCORE_INTRA3.066100-
DOCK_SCORE_INTRA4.457880-
DOCK_SCORE_INTRA0.069892-
DOCK_SCORE_INTRA3.139730-
DOCK_SCORE_INTRA0.699956-
DOCK_SCORE_INTRA_KCAL1.036957-
DOCK_SCORE_INTRA_KCAL-0.079754-
DOCK_SCORE_INTRA_KCAL0.361501-
DOCK_SCORE_INTRA_KCAL0.732326-
DOCK_SCORE_INTRA_KCAL1.064747-
DOCK_SCORE_INTRA_KCAL0.016693-
DOCK_SCORE_INTRA_KCAL0.749912-
DOCK_SCORE_INTRA_KCAL0.167182-
DOCK_SCORE_INTRA_NORM0.127692-
DOCK_SCORE_INTRA_NORM-0.009821-
DOCK_SCORE_INTRA_NORM0.044515-
DOCK_SCORE_INTRA_NORM0.090180-
DOCK_SCORE_INTRA_NORM0.131114-
DOCK_SCORE_INTRA_NORM0.002056-
DOCK_SCORE_INTRA_NORM0.092345-
DOCK_SCORE_INTRA_NORM0.020587-
DOCK_SCORE_KCAL-5.852969-
DOCK_SCORE_KCAL-5.850915-
DOCK_SCORE_KCAL-5.202352-
DOCK_SCORE_KCAL-3.925577-
DOCK_SCORE_KCAL-3.972415-
DOCK_SCORE_KCAL-4.818312-
DOCK_SCORE_KCAL-4.565111-
DOCK_SCORE_KCAL-3.536115-
DOCK_SCORE_NORM-0.720742-
DOCK_SCORE_NORM-0.720487-
DOCK_SCORE_NORM-0.640624-
DOCK_SCORE_NORM-0.483400-
DOCK_SCORE_NORM-0.489167-
DOCK_SCORE_NORM-0.593331-
DOCK_SCORE_NORM-0.562154-
DOCK_SCORE_NORM-0.435440-
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_NORM0.000000-
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_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_FILEresults_T08_top1000.sdf-
DOCK_SOURCE_FILEresults_T09_top1000.sdf-
DOCK_SOURCE_FILEresults_T11_top1000.sdf-
DOCK_SOURCE_FILEresults_T14_top1000.sdf-
DOCK_SOURCE_FILEresults_T16_top1000.sdf-
DOCK_SOURCE_FILEresults_T16_top1000.sdf-
DOCK_SOURCE_FILEresults_T18_top1000.sdf-
DOCK_SOURCE_FILEresults_T20_top1000.sdf-
DOCK_SOURCE_FORMULAC26H27N4O3S+-
DOCK_SOURCE_FORMULAC26H27N4O3S+-
DOCK_SOURCE_FORMULAC26H27N4O3S+-
DOCK_SOURCE_FORMULAC26H27N4O3S+-
DOCK_SOURCE_FORMULAC26H27N4O3S+-
DOCK_SOURCE_FORMULAC26H27N4O3S+-
DOCK_SOURCE_FORMULAC26H27N4O3S+-
DOCK_SOURCE_FORMULAC26H27N4O3S+-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_LOGP2.208400-
DOCK_SOURCE_LOGP2.208400-
DOCK_SOURCE_LOGP2.208400-
DOCK_SOURCE_LOGP2.208400-
DOCK_SOURCE_LOGP2.208400-
DOCK_SOURCE_LOGP2.208400-
DOCK_SOURCE_LOGP2.208400-
DOCK_SOURCE_LOGP2.208400-
DOCK_SOURCE_MW475.594000-
DOCK_SOURCE_MW475.594000-
DOCK_SOURCE_MW475.594000-
DOCK_SOURCE_MW475.594000-
DOCK_SOURCE_MW475.594000-
DOCK_SOURCE_MW475.594000-
DOCK_SOURCE_MW475.594000-
DOCK_SOURCE_MW475.594000-
DOCK_SOURCE_NAMEKB_HAT_25-
DOCK_SOURCE_NAMEKB_chagas_132-
DOCK_SOURCE_NAMEKB_chagas_132-
DOCK_SOURCE_NAMEKB_HAT_25-
DOCK_SOURCE_NAMEKB_chagas_132-
DOCK_SOURCE_NAMEKB_HAT_25-
DOCK_SOURCE_NAMEKB_chagas_132-
DOCK_SOURCE_NAMEKB_HAT_25-
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_TPSA94.710000-
DOCK_SOURCE_TPSA94.710000-
DOCK_SOURCE_TPSA94.710000-
DOCK_SOURCE_TPSA94.710000-
DOCK_SOURCE_TPSA94.710000-
DOCK_SOURCE_TPSA94.710000-
DOCK_SOURCE_TPSA94.710000-
DOCK_SOURCE_TPSA94.710000-
DOCK_STRAIN_DELTA23.192190-
DOCK_STRAIN_DELTA16.301227-
DOCK_STRAIN_DELTA19.178405-
DOCK_STRAIN_DELTA28.536499-
DOCK_STRAIN_DELTA26.331577-
DOCK_STRAIN_DELTA27.804873-
DOCK_STRAIN_DELTA26.491117-
DOCK_STRAIN_DELTA14.977869-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_TARGETT08-
DOCK_TARGETT09-
DOCK_TARGETT11-
DOCK_TARGETT14-
DOCK_TARGETT16-
DOCK_TARGETT16-
DOCK_TARGETT18-
DOCK_TARGETT20-
EXACT_MASS475.17983814408996Da
FORMULAC26H27N4O3S+-
HBA4-
HBD2-
LOGP2.2083999999999993-
MOL_WEIGHT475.5940000000002g/mol
QED_SCORE0.5716000839886307-
ROTATABLE_BONDS6-
TPSA94.71000000000001A^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
T09 T09 dockmulti_91311c650f2e_T09 3
native pose available
 3.9341581049443373 -24.4966 13 0.62 - Best pose
T11 T11 dockmulti_91311c650f2e_T11 3
native pose available
 4.282745008505717 -21.7812 14 0.78 - Best pose
T20 T20 dockmulti_91311c650f2e_T20 2
native pose available
 5.2731107880362655 -14.805 8 1.00 - Best pose
T16 T16 dockmulti_91311c650f2e_T16 6
native pose available
 5.673400274663612 -16.6317 8 0.67 - Best pose
T08 T08 dockmulti_91311c650f2e_T08 2
native pose available
 6.008002756593954 -24.5052 12 0.63 - Best pose
T14 T14 dockmulti_91311c650f2e_T14 2
native pose available
 6.353833965137834 -16.4356 12 0.80 - Best pose
T18 T18 dockmulti_91311c650f2e_T18 3
native pose available
 7.5607842448802085 -19.1132 10 0.77 - Best pose
T09 — T09 3 poses · report dockmulti_91311c650f2e_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
595 3.9341581049443373 -0.710666 -24.4966 5 16 13 0.62 0.14 0.17 0.17 - no geometry warning; 17 clashes; 3 protein contact clashes; moderate strain Δ 16.3 Open pose
597 8.41994214849559 -0.925503 -28.3157 6 17 13 0.62 0.00 0.17 0.17 - yes excluded; geometry warning; 18 clashes; 1 protein clash; high strain Δ 30.5 Open pose
596 12.488535517146342 -0.848985 -25.4123 4 15 10 0.48 0.29 0.17 0.17 - yes excluded; hard geometry fail; 1 severe clash; 3 protein clashes; high strain Δ 23.0 Open pose
T11 — T11 3 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
581 4.282745008505717 -0.68514 -21.7812 2 17 14 0.78 0.00 0.00 0.25 - no geometry warning; 14 clashes; 5 protein contact clashes; moderate strain Δ 19.2 Open pose
582 8.265578791653883 -0.737044 -24.0613 2 18 13 0.72 0.20 0.20 0.50 - yes excluded; geometry warning; 14 clashes; 1 protein clash; moderate strain Δ 13.7 Open pose
583 10.500702289716479 -0.733825 -22.7596 3 17 14 0.78 0.20 0.20 0.50 - yes excluded; geometry warning; 16 clashes; 2 protein clashes; high strain Δ 25.1 Open pose
T20 — T20 2 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
483 5.2731107880362655 -0.456027 -14.805 3 11 8 1.00 0.00 0.00 0.00 - no geometry warning; 16 clashes; 7 protein contact clashes; moderate strain Δ 15.0 Open pose
484 7.60209807389249 -0.432026 -14.2696 3 10 7 0.88 0.50 1.00 1.00 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 23.0 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
525 5.673400274663612 -0.620281 -16.6317 5 14 8 0.67 - - - - no geometry warning; 17 clashes; 6 protein contact clashes; high strain Δ 26.3 Open pose
297 6.553898090852462 -0.595387 -20.1733 3 12 4 0.33 - - - - no geometry warning; 17 clashes; 9 protein contact clashes; high strain Δ 27.8 Open pose
298 8.293629467447701 -0.723532 -22.4786 4 18 10 0.83 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 22.0 Open pose
523 10.835684701034554 -0.615721 -19.452 1 17 10 0.83 - - - - yes excluded; geometry warning; 14 clashes; 3 protein clashes; moderate strain Δ 14.5 Open pose
299 11.567318324474874 -0.690034 -22.0973 4 17 10 0.83 - - - - yes excluded; geometry warning; 16 clashes; 3 protein clashes; high strain Δ 25.4 Open pose
524 11.690269149733975 -0.711682 -23.8607 3 17 10 0.83 - - - - yes excluded; geometry warning; 15 clashes; 3 protein clashes; moderate strain Δ 18.1 Open pose
T08 — T08 2 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
355 6.008002756593954 -0.848434 -24.5052 6 15 12 0.63 0.17 0.20 0.20 - no geometry warning; 15 clashes; 10 protein contact clashes; high strain Δ 23.2 Open pose
356 7.22100360803336 -0.859112 -23.1455 3 17 16 0.84 0.17 0.20 0.60 - no geometry warning; 18 clashes; 11 protein contact clashes; high strain Δ 27.4 Open pose
T14 — T14 2 poses · report dockmulti_91311c650f2e_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
458 6.353833965137834 -0.573579 -16.4356 1 21 12 0.80 0.00 0.00 0.00 - no geometry warning; 17 clashes; 8 protein contact clashes; high strain Δ 28.5 Open pose
457 8.38952515541677 -0.64544 -22.9491 7 15 11 0.73 0.33 0.40 0.60 - yes excluded; geometry warning; 15 clashes; 2 protein clashes; moderate strain Δ 16.9 Open pose
T18 — T18 3 poses · report dockmulti_91311c650f2e_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
587 7.5607842448802085 -0.654499 -19.1132 3 15 10 0.77 - - - - no geometry warning; 16 clashes; 13 protein contact clashes; high strain Δ 26.5 Open pose
585 7.9277803557794595 -0.751934 -23.4535 3 14 10 0.77 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 23.8 Open pose
586 10.136144917381559 -0.651522 -21.4293 3 16 11 0.85 - - - - yes excluded; geometry warning; 14 clashes; 2 protein clashes; moderate strain Δ 19.6 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

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