FAIRMol

TC394

ID 418

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

SMILES: Cc1c(C)c2c(c(C)c1O)SC[C@](C)(c1nnc(CCc3ccc(O)c(O)c3)o1)O2

Formula: C22H24N2O5S | MW: 428.5100000000002

LogP: 4.296760000000004 | TPSA: 108.84000000000002

HBA/HBD: 8/3 | RotB: 4

InChIKey: GNOZQWCYBOBQRY-JOCHJYFZSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.

Bio motif

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

Functional group

Phenol ×3 Aryl ether Sulfide Ether

Ring system

Benzene ×2 Oxadiazole 1,3,4-Oxadiazole

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.883414-
DOCK_BASE_INTER_RANK-1.035970-
DOCK_BASE_INTER_RANK-0.831216-
DOCK_BASE_INTER_RANK-0.991983-
DOCK_BASE_INTER_RANK-1.004290-
DOCK_BASE_INTER_RANK-0.805084-
DOCK_BASE_INTER_RANK-0.662194-
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_COUNT11.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT10.000000-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID16-
DOCK_EXPERIMENT_ID20-
DOCK_FINAL_RANK2.428956-
DOCK_FINAL_RANK3.016454-
DOCK_FINAL_RANK1.644513-
DOCK_FINAL_RANK2.794304-
DOCK_FINAL_RANK5.088090-
DOCK_FINAL_RANK2.942619-
DOCK_FINAL_RANK1.525395-
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:ALA341-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ARG481-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASN911-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:GLN361-
DOCK_IFP::A:GLN561-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLU501-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2151-
DOCK_IFP::A:ILE1151-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU3501-
DOCK_IFP::A:LEU3721-
DOCK_IFP::A:LEU3821-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:LYS931-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET3861-
DOCK_IFP::A:MET3931-
DOCK_IFP::A:MET4711-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET551-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE3831-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO3381-
DOCK_IFP::A:PRO3401-
DOCK_IFP::A:PRO3731-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO521-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO911-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:SER4701-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TRP471-
DOCK_IFP::A:TRP921-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR3701-
DOCK_IFP::A:TYR3711-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL3361-
DOCK_IFP::A:VAL491-
DOCK_IFP::A:VAL881-
DOCK_IFP::A:VAL91-
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:PRO501-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:SER441-
DOCK_IFP::B:SER861-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:VAL1561-
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_MAX_CLASH_OVERLAP0.611008-
DOCK_MAX_CLASH_OVERLAP0.611000-
DOCK_MAX_CLASH_OVERLAP0.610968-
DOCK_MAX_CLASH_OVERLAP0.610975-
DOCK_MAX_CLASH_OVERLAP0.610919-
DOCK_MAX_CLASH_OVERLAP0.615137-
DOCK_MAX_CLASH_OVERLAP0.610967-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK2.405421-
DOCK_PRE_RANK2.992141-
DOCK_PRE_RANK1.623045-
DOCK_PRE_RANK2.766569-
DOCK_PRE_RANK5.053581-
DOCK_PRE_RANK2.892790-
DOCK_PRE_RANK1.507881-
DOCK_PRIMARY_POSE_ID304-
DOCK_PRIMARY_POSE_ID1631-
DOCK_PRIMARY_POSE_ID3615-
DOCK_PRIMARY_POSE_ID5618-
DOCK_PRIMARY_POSE_ID9063-
DOCK_PRIMARY_POSE_ID10503-
DOCK_PRIMARY_POSE_ID13159-
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_t03-
DOCK_REPORT_IDselection_import_t06-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t16-
DOCK_REPORT_IDselection_import_t20-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:GLN36;A:GLU31;A:GLY21;A:ILE115;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO62;A:SER60;A:THR57;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ARG48;A:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:PHE56;A:PHE91;A:TRP47;A:VAL49-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG59;A:ASP54;A:GLN56;A:GLU50;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO52;A:PRO91;A:TYR166;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:ILE45;B:LEU94;B:MET53;B:PHE56;B:PHE91;B:PRO50;B:PRO88;B:SER44;B:SER86;B:THR83;B:TRP47;B:VAL156;B:VAL49;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ARG337;A:ASP243;A:ASP385;A:GLU384;A:LEU339;A:LEU350;A:LEU372;A:LEU382;A:MET386;A:PHE383;A:PRO338;A:PRO340;A:PRO373;A:TYR370;A:TYR371;A:VAL336-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA90;A:ASN91;A:GLY214;A:GLY215;A:LYS211;A:LYS89;A:LYS93;A:PRO187;A:PRO212;A:PRO213;A:TRP92;A:VAL88-
DOCK_RESIDUE_CONTACTSA:ASN402;A:LEU399;A:MET393;A:MET471;A:PHE396;A:PRO398;A:SER394;A:SER395;A:SER470;A:THR397-
DOCK_SCAFFOLDc1ccc(CCc2nnc(C3CSc4ccccc4O3)o2)cc1-
DOCK_SCAFFOLDc1ccc(CCc2nnc(C3CSc4ccccc4O3)o2)cc1-
DOCK_SCAFFOLDc1ccc(CCc2nnc(C3CSc4ccccc4O3)o2)cc1-
DOCK_SCAFFOLDc1ccc(CCc2nnc(C3CSc4ccccc4O3)o2)cc1-
DOCK_SCAFFOLDc1ccc(CCc2nnc(C3CSc4ccccc4O3)o2)cc1-
DOCK_SCAFFOLDc1ccc(CCc2nnc(C3CSc4ccccc4O3)o2)cc1-
DOCK_SCAFFOLDc1ccc(CCc2nnc(C3CSc4ccccc4O3)o2)cc1-
DOCK_SCORE-27.282500-
DOCK_SCORE-29.451800-
DOCK_SCORE-20.012900-
DOCK_SCORE-29.038200-
DOCK_SCORE-26.037400-
DOCK_SCORE-22.586300-
DOCK_SCORE-17.040000-
DOCK_SCORE_INTER-26.502400-
DOCK_SCORE_INTER-31.079100-
DOCK_SCORE_INTER-24.936500-
DOCK_SCORE_INTER-29.759500-
DOCK_SCORE_INTER-30.128700-
DOCK_SCORE_INTER-24.152500-
DOCK_SCORE_INTER-19.865800-
DOCK_SCORE_INTER_KCAL-6.329992-
DOCK_SCORE_INTER_KCAL-7.423119-
DOCK_SCORE_INTER_KCAL-5.955983-
DOCK_SCORE_INTER_KCAL-7.107938-
DOCK_SCORE_INTER_KCAL-7.196119-
DOCK_SCORE_INTER_KCAL-5.768728-
DOCK_SCORE_INTER_KCAL-4.744867-
DOCK_SCORE_INTER_NORM-0.883414-
DOCK_SCORE_INTER_NORM-1.035970-
DOCK_SCORE_INTER_NORM-0.831216-
DOCK_SCORE_INTER_NORM-0.991983-
DOCK_SCORE_INTER_NORM-1.004290-
DOCK_SCORE_INTER_NORM-0.805084-
DOCK_SCORE_INTER_NORM-0.662194-
DOCK_SCORE_INTRA-0.780095-
DOCK_SCORE_INTRA1.627260-
DOCK_SCORE_INTRA4.353490-
DOCK_SCORE_INTRA0.721260-
DOCK_SCORE_INTRA4.091280-
DOCK_SCORE_INTRA1.566250-
DOCK_SCORE_INTRA2.825800-
DOCK_SCORE_INTRA_KCAL-0.186323-
DOCK_SCORE_INTRA_KCAL0.388665-
DOCK_SCORE_INTRA_KCAL1.039814-
DOCK_SCORE_INTRA_KCAL0.172270-
DOCK_SCORE_INTRA_KCAL0.977186-
DOCK_SCORE_INTRA_KCAL0.374093-
DOCK_SCORE_INTRA_KCAL0.674931-
DOCK_SCORE_INTRA_NORM-0.026003-
DOCK_SCORE_INTRA_NORM0.054242-
DOCK_SCORE_INTRA_NORM0.145116-
DOCK_SCORE_INTRA_NORM0.024042-
DOCK_SCORE_INTRA_NORM0.136376-
DOCK_SCORE_INTRA_NORM0.052208-
DOCK_SCORE_INTRA_NORM0.094193-
DOCK_SCORE_KCAL-6.516316-
DOCK_SCORE_KCAL-7.034445-
DOCK_SCORE_KCAL-4.780001-
DOCK_SCORE_KCAL-6.935658-
DOCK_SCORE_KCAL-6.218929-
DOCK_SCORE_KCAL-5.394647-
DOCK_SCORE_KCAL-4.069936-
DOCK_SCORE_NORM-0.909417-
DOCK_SCORE_NORM-0.981727-
DOCK_SCORE_NORM-0.667096-
DOCK_SCORE_NORM-0.967941-
DOCK_SCORE_NORM-0.867914-
DOCK_SCORE_NORM-0.752875-
DOCK_SCORE_NORM-0.568001-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.570128-
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_NORM0.019004-
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_FILET03_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET06_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET09_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_FILET20_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC22H24N2O5S-
DOCK_SOURCE_FORMULAC22H24N2O5S-
DOCK_SOURCE_FORMULAC22H24N2O5S-
DOCK_SOURCE_FORMULAC22H24N2O5S-
DOCK_SOURCE_FORMULAC22H24N2O5S-
DOCK_SOURCE_FORMULAC22H24N2O5S-
DOCK_SOURCE_FORMULAC22H24N2O5S-
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_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_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_LOGP4.296760-
DOCK_SOURCE_LOGP4.296760-
DOCK_SOURCE_LOGP4.296760-
DOCK_SOURCE_LOGP4.296760-
DOCK_SOURCE_LOGP4.296760-
DOCK_SOURCE_LOGP4.296760-
DOCK_SOURCE_LOGP4.296760-
DOCK_SOURCE_MW428.510000-
DOCK_SOURCE_MW428.510000-
DOCK_SOURCE_MW428.510000-
DOCK_SOURCE_MW428.510000-
DOCK_SOURCE_MW428.510000-
DOCK_SOURCE_MW428.510000-
DOCK_SOURCE_MW428.510000-
DOCK_SOURCE_NAMETC394-
DOCK_SOURCE_NAMETC394-
DOCK_SOURCE_NAMETC394-
DOCK_SOURCE_NAMETC394-
DOCK_SOURCE_NAMETC394-
DOCK_SOURCE_NAMETC394-
DOCK_SOURCE_NAMETC394-
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_TPSA108.840000-
DOCK_SOURCE_TPSA108.840000-
DOCK_SOURCE_TPSA108.840000-
DOCK_SOURCE_TPSA108.840000-
DOCK_SOURCE_TPSA108.840000-
DOCK_SOURCE_TPSA108.840000-
DOCK_SOURCE_TPSA108.840000-
DOCK_STRAIN_DELTA18.894453-
DOCK_STRAIN_DELTA19.499761-
DOCK_STRAIN_DELTA17.211802-
DOCK_STRAIN_DELTA22.006396-
DOCK_STRAIN_DELTA26.403714-
DOCK_STRAIN_DELTA34.690025-
DOCK_STRAIN_DELTA13.614522-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_TARGETT01-
DOCK_TARGETT03-
DOCK_TARGETT06-
DOCK_TARGETT09-
DOCK_TARGETT14-
DOCK_TARGETT16-
DOCK_TARGETT20-
EXACT_MASS428.1405928679999Da
FORMULAC22H24N2O5S-
HBA8-
HBD3-
LOGP4.296760000000004-
MOL_WEIGHT428.5100000000002g/mol
QED_SCORE0.5280236080740092-
ROTATABLE_BONDS4-
TPSA108.84000000000002A^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
T20 T20 selection_import_t20 1
native pose available
 1.52539503686563 -17.04 7 0.88 - Best pose
T06 T06 selection_import_t06 1
native pose available
 1.6445127772881427 -20.0129 14 0.67 - Best pose
T01 T01 selection_import_t01 1
native pose available
 2.4289558876805577 -27.2825 18 0.86 - Best pose
T09 T09 selection_import_t09 1
native pose available
 2.7943043630904865 -29.0382 13 0.62 - Best pose
T16 T16 selection_import_t16 1
native pose available
 2.9426194963746157 -22.5863 5 0.42 - Best pose
T03 T03 selection_import_t03 1
native pose available
 3.0164538929855427 -29.4518 8 0.40 - Best pose
T14 T14 selection_import_t14 1
native pose available
 5.08809010873305 -26.0374 7 0.47 - Best 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
280 1.52539503686563 -0.662194 -17.04 7 10 7 0.88 0.00 0.00 0.00 - no geometry warning; 12 clashes; 5 protein contact clashes Open pose
T06 — T06 1 poses · report selection_import_t06
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
229 1.6445127772881427 -0.831216 -20.0129 3 18 14 0.67 0.00 0.00 0.00 - no geometry warning; 11 clashes; 8 protein contact clashes 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
304 2.4289558876805577 -0.883414 -27.2825 5 19 18 0.86 0.60 0.60 0.60 - no geometry warning; 12 clashes; 1 protein clash; 1 cofactor-context clash 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
200 2.7943043630904865 -0.991983 -29.0382 5 18 13 0.62 0.00 0.00 0.00 - no geometry warning; 13 clashes; 2 protein clashes; moderate strain Δ 22.0 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
338 2.9426194963746157 -0.805084 -22.5863 7 13 5 0.42 - - - - no geometry warning; 12 clashes; 1 protein clash; high strain Δ 34.7 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
276 3.0164538929855427 -1.03597 -29.4518 6 12 8 0.40 0.29 0.20 0.20 - no geometry warning; 12 clashes; 2 protein clashes 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
255 5.08809010873305 -1.00429 -26.0374 10 16 7 0.47 0.00 0.20 0.20 - no geometry warning; 12 clashes; 4 protein clashes; moderate strain Δ 26.4 Open pose
Loading PharmaFP-250 analysis…

Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
Loading drug matches…

Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

Loading…

ADMET Profile

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

Loading…

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.
Loading…