FAIRMol

Z49605162

ID 217

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (7)
2D structure

SMILES: O=S(=O)(c1cccc(/C(O)=N/N=C\c2sc(N3CCOCC3)nc2-c2ccccc2)c1)N1CCCC1

Formula: C25H27N5O4S2 | MW: 525.6560000000004

LogP: 3.7699000000000034 | TPSA: 107.69

HBA/HBD: 8/1 | RotB: 7

InChIKey: FQEQFDVHSZPCQG-ITYLOYPMSA-N

Recognized patterns

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

Bio motif

Proline-like ring Sulfonamide bioisostere H-bond acceptor N ×5 H-bond acceptor O ×3 H-bond donor Gatekeeper aromatic ×2 Metal chelator P-gp efflux flag

Functional group

Tertiary amine Sulfonamide Imine ×2 Ether

Ring system

Benzene ×2 Thiazole

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.734944-
DOCK_BASE_INTER_RANK-0.740293-
DOCK_BASE_INTER_RANK-0.777932-
DOCK_BASE_INTER_RANK-0.832732-
DOCK_BASE_INTER_RANK-0.670530-
DOCK_BASE_INTER_RANK-0.799129-
DOCK_BASE_INTER_RANK-0.706763-
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_COUNT12.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID15-
DOCK_FINAL_RANK1.563348-
DOCK_FINAL_RANK0.848524-
DOCK_FINAL_RANK3.488579-
DOCK_FINAL_RANK2.292782-
DOCK_FINAL_RANK4.142460-
DOCK_FINAL_RANK2.503953-
DOCK_FINAL_RANK3.065059-
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:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1931-
DOCK_IFP::A:ASP1811-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:GLN2201-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:MET1831-
DOCK_IFP::A:MET2331-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE1991-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER601-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR971-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL91-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG1161-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:ARG971-
DOCK_IFP::B:ASN2081-
DOCK_IFP::B:ASN2451-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY2461-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS2161-
DOCK_IFP::B:LYS571-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:LYS951-
DOCK_IFP::B:MET531-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PHE911-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:SER741-
DOCK_IFP::B:SER861-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:TYR491-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL491-
DOCK_IFP::B:VAL871-
DOCK_IFP::B:VAL881-
DOCK_IFP::D:ARG2871-
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_OVERLAP0.638196-
DOCK_MAX_CLASH_OVERLAP0.611818-
DOCK_MAX_CLASH_OVERLAP0.618110-
DOCK_MAX_CLASH_OVERLAP0.611813-
DOCK_MAX_CLASH_OVERLAP0.745439-
DOCK_MAX_CLASH_OVERLAP0.694161-
DOCK_MAX_CLASH_OVERLAP0.611846-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.498318-
DOCK_PRE_RANK0.820276-
DOCK_PRE_RANK3.416300-
DOCK_PRE_RANK2.263756-
DOCK_PRE_RANK4.016823-
DOCK_PRE_RANK2.413164-
DOCK_PRE_RANK2.998926-
DOCK_PRIMARY_POSE_ID562-
DOCK_PRIMARY_POSE_ID1234-
DOCK_PRIMARY_POSE_ID3221-
DOCK_PRIMARY_POSE_ID5945-
DOCK_PRIMARY_POSE_ID7319-
DOCK_PRIMARY_POSE_ID7975-
DOCK_PRIMARY_POSE_ID10060-
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_t01-
DOCK_REPORT_IDselection_import_t02-
DOCK_REPORT_IDselection_import_t05-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t15-
DOCK_RESIDUE_CONTACTSA:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:TRP25;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR57;A:TRP25;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ARG17;A:ASP181;A:GLY225;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET183;A:MET233;A:NDP302;A:PHE113;A:SER111;A:TYR191;A:TYR194;A:VAL230;D:ARG287-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ARG48;B:ARG97;B:ASP52;B:ILE45;B:LEU94;B:LYS57;B:LYS95;B:MET53;B:PHE56;B:PHE91;B:PRO88;B:SER86;B:THR83;B:TRP47;B:VAL156;B:VAL49;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ASN193;A:GLN220;A:GLU192;A:GLY191;A:HIS222;A:LEU194;A:LEU226;A:PHE190;A:PHE199;A:PRO223;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;A:TYR97;B:ARG116;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:GLY77;B:HIS14;B:ILE15;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA90;B:ARG74;B:ASN208;B:ASN245;B:GLY214;B:GLY215;B:GLY246;B:LYS211;B:LYS216;B:LYS89;B:MET70;B:PRO212;B:PRO213;B:TYR210;B:VAL88-
DOCK_SCAFFOLDO=S(=O)(c1cccc(C=NN=Cc2sc(N3CCOCC3)nc2-c2ccccc2)c1)N1CCCC1-
DOCK_SCAFFOLDO=C(NN=Cc1sc(N2CCOCC2)nc1-c1ccccc1)c1cccc(S(=O)(=O)N2CCCC2)c1-
DOCK_SCAFFOLDO=S(=O)(c1cccc(C=NN=Cc2sc(N3CCOCC3)nc2-c2ccccc2)c1)N1CCCC1-
DOCK_SCAFFOLDO=C(NN=Cc1sc(N2CCOCC2)nc1-c1ccccc1)c1cccc(S(=O)(=O)N2CCCC2)c1-
DOCK_SCAFFOLDO=S(=O)(c1cccc(C=NN=Cc2sc(N3CCOCC3)nc2-c2ccccc2)c1)N1CCCC1-
DOCK_SCAFFOLDO=S(=O)(c1cccc(C=NN=Cc2sc(N3CCOCC3)nc2-c2ccccc2)c1)N1CCCC1-
DOCK_SCAFFOLDO=C(NN=Cc1sc(N2CCOCC2)nc1-c1ccccc1)c1cccc(S(=O)(=O)N2CCCC2)c1-
DOCK_SCORE-28.408500-
DOCK_SCORE-24.413600-
DOCK_SCORE-25.697000-
DOCK_SCORE-27.142300-
DOCK_SCORE-29.139600-
DOCK_SCORE-33.890100-
DOCK_SCORE-26.539600-
DOCK_SCORE_INTER-26.458000-
DOCK_SCORE_INTER-26.650500-
DOCK_SCORE_INTER-28.005500-
DOCK_SCORE_INTER-29.978300-
DOCK_SCORE_INTER-24.139100-
DOCK_SCORE_INTER-28.768600-
DOCK_SCORE_INTER-25.443500-
DOCK_SCORE_INTER_KCAL-6.319387-
DOCK_SCORE_INTER_KCAL-6.365365-
DOCK_SCORE_INTER_KCAL-6.689002-
DOCK_SCORE_INTER_KCAL-7.160197-
DOCK_SCORE_INTER_KCAL-5.765527-
DOCK_SCORE_INTER_KCAL-6.871265-
DOCK_SCORE_INTER_KCAL-6.077078-
DOCK_SCORE_INTER_NORM-0.734944-
DOCK_SCORE_INTER_NORM-0.740293-
DOCK_SCORE_INTER_NORM-0.777932-
DOCK_SCORE_INTER_NORM-0.832732-
DOCK_SCORE_INTER_NORM-0.670530-
DOCK_SCORE_INTER_NORM-0.799129-
DOCK_SCORE_INTER_NORM-0.706763-
DOCK_SCORE_INTRA-1.950550-
DOCK_SCORE_INTRA2.236960-
DOCK_SCORE_INTRA2.308550-
DOCK_SCORE_INTRA2.836000-
DOCK_SCORE_INTRA-5.000470-
DOCK_SCORE_INTRA-5.121510-
DOCK_SCORE_INTRA-1.096150-
DOCK_SCORE_INTRA_KCAL-0.465881-
DOCK_SCORE_INTRA_KCAL0.534289-
DOCK_SCORE_INTRA_KCAL0.551388-
DOCK_SCORE_INTRA_KCAL0.677367-
DOCK_SCORE_INTRA_KCAL-1.194342-
DOCK_SCORE_INTRA_KCAL-1.223252-
DOCK_SCORE_INTRA_KCAL-0.261811-
DOCK_SCORE_INTRA_NORM-0.054182-
DOCK_SCORE_INTRA_NORM0.062138-
DOCK_SCORE_INTRA_NORM0.064126-
DOCK_SCORE_INTRA_NORM0.078778-
DOCK_SCORE_INTRA_NORM-0.138902-
DOCK_SCORE_INTRA_NORM-0.142264-
DOCK_SCORE_INTRA_NORM-0.030449-
DOCK_SCORE_KCAL-6.785257-
DOCK_SCORE_KCAL-5.831091-
DOCK_SCORE_KCAL-6.137626-
DOCK_SCORE_KCAL-6.482830-
DOCK_SCORE_KCAL-6.959877-
DOCK_SCORE_KCAL-8.094515-
DOCK_SCORE_KCAL-6.338877-
DOCK_SCORE_NORM-0.789126-
DOCK_SCORE_NORM-0.678155-
DOCK_SCORE_NORM-0.713805-
DOCK_SCORE_NORM-0.753954-
DOCK_SCORE_NORM-0.809432-
DOCK_SCORE_NORM-0.941393-
DOCK_SCORE_NORM-0.737212-
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_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_FILET01_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET02_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET05_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET09_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET12_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET15_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC25H27N5O4S2-
DOCK_SOURCE_FORMULAC25H27N5O4S2-
DOCK_SOURCE_FORMULAC25H27N5O4S2-
DOCK_SOURCE_FORMULAC25H27N5O4S2-
DOCK_SOURCE_FORMULAC25H27N5O4S2-
DOCK_SOURCE_FORMULAC25H27N5O4S2-
DOCK_SOURCE_FORMULAC25H27N5O4S2-
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_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_LOGP3.769900-
DOCK_SOURCE_LOGP3.195100-
DOCK_SOURCE_LOGP3.769900-
DOCK_SOURCE_LOGP3.195100-
DOCK_SOURCE_LOGP3.769900-
DOCK_SOURCE_LOGP3.769900-
DOCK_SOURCE_LOGP3.195100-
DOCK_SOURCE_MW525.656000-
DOCK_SOURCE_MW525.656000-
DOCK_SOURCE_MW525.656000-
DOCK_SOURCE_MW525.656000-
DOCK_SOURCE_MW525.656000-
DOCK_SOURCE_MW525.656000-
DOCK_SOURCE_MW525.656000-
DOCK_SOURCE_NAMEZ49605162-
DOCK_SOURCE_NAMEZ49605162-
DOCK_SOURCE_NAMEZ49605162-
DOCK_SOURCE_NAMEZ49605162-
DOCK_SOURCE_NAMEZ49605162-
DOCK_SOURCE_NAMEZ49605162-
DOCK_SOURCE_NAMEZ49605162-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA107.690000-
DOCK_SOURCE_TPSA104.200000-
DOCK_SOURCE_TPSA107.690000-
DOCK_SOURCE_TPSA104.200000-
DOCK_SOURCE_TPSA107.690000-
DOCK_SOURCE_TPSA107.690000-
DOCK_SOURCE_TPSA104.200000-
DOCK_STRAIN_DELTA41.693021-
DOCK_STRAIN_DELTA22.363164-
DOCK_STRAIN_DELTA44.787547-
DOCK_STRAIN_DELTA22.895433-
DOCK_STRAIN_DELTA65.354067-
DOCK_STRAIN_DELTA52.249187-
DOCK_STRAIN_DELTA42.172222-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT01-
DOCK_TARGETT02-
DOCK_TARGETT05-
DOCK_TARGETT09-
DOCK_TARGETT11-
DOCK_TARGETT12-
DOCK_TARGETT15-
EXACT_MASS525.150446344Da
FORMULAC25H27N5O4S2-
HBA8-
HBD1-
LOGP3.7699000000000034-
MOL_WEIGHT525.6560000000004g/mol
QED_SCORE0.28587683735313785-
ROTATABLE_BONDS7-
TPSA107.69A^2

Docking across targets

This compound is global in the current database. Below you can review all docking experiments and targets that contain imported poses for it, which is the basis for reverse docking analysis.

Open primary docking pose Docking experiments Reverse docking explorer Protein structures Docking IFP projection
TargetExperimentReportPosesBest rankBest scoreNative overlapNative recallRMSD
T02 T02 selection_import_t02 1
native pose available
 0.8485236540514202 -24.4136 17 0.81 - Best pose
T01 T01 selection_import_t01 1
native pose available
 1.5633481385315557 -28.4085 15 0.71 - Best pose
T09 T09 selection_import_t09 1
native pose available
 2.2927815286036184 -27.1423 14 0.67 - Best pose
T12 T12 selection_import_t12 1
native pose available
 2.503953436606645 -33.8901 14 0.88 - Best pose
T15 T15 selection_import_t15 1
native pose available
 3.0650593010141165 -26.5396 10 0.77 - Best pose
T05 T05 selection_import_t05 1
native pose available
 3.488579173638601 -25.697 14 0.82 - Best pose
T11 T11 selection_import_t11 1
native pose available
 4.142459663288717 -29.1396 12 0.67 - Best pose
T02 — T02 1 poses · report selection_import_t02
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
556 0.8485236540514202 -0.740293 -24.4136 1 20 17 0.81 0.00 0.00 0.00 - no geometry warning; 12 clashes; 1 protein contact clash; moderate strain Δ 22.4 Open 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
562 1.5633481385315557 -0.734944 -28.4085 2 18 15 0.71 0.00 0.00 0.00 - no geometry warning; 15 clashes; 3 protein contact clashes; 1 cofactor-context clash; high strain Δ 41.7 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
527 2.2927815286036184 -0.832732 -27.1423 3 18 14 0.67 0.29 0.17 0.17 - no geometry warning; 12 clashes; 1 protein clash; moderate strain Δ 22.9 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
523 2.503953436606645 -0.799129 -33.8901 12 16 14 0.88 0.50 0.40 0.50 - no geometry warning; 12 clashes; 1 protein clash; high strain Δ 52.2 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
574 3.0650593010141165 -0.706763 -26.5396 9 16 10 0.77 - - - - no geometry warning; 12 clashes; 1 protein clash; high strain Δ 42.2 Open pose
T05 — T05 1 poses · report selection_import_t05
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
511 3.488579173638601 -0.777932 -25.697 5 16 14 0.82 0.29 0.33 0.40 - no geometry warning; 10 clashes; 2 protein clashes; 7 cofactor-context clashes; high strain Δ 44.8 Open pose
T11 — T11 1 poses · report selection_import_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
545 4.142459663288717 -0.67053 -29.1396 5 12 12 0.67 0.40 0.40 0.50 - no geometry warning; 14 clashes; 2 protein clashes; high strain Δ 65.4 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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