FAIRMol

Z44866976

ID 1925

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

SMILES: O=S(=O)(c1ccc(CC/C(O)=N/N=C/c2ccc(O)c(O)c2O)cc1)N1CCOCC1

Formula: C20H23N3O7S | MW: 449.4850000000003

LogP: 1.7475000000000005 | TPSA: 152.24999999999997

HBA/HBD: 8/4 | RotB: 7

InChIKey: NMXNPWKITYWSKN-FYJGNVAPSA-N

Recognized patterns

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

Bio motif

Catechol ×2 Resorcinol Sulfonamide bioisostere H-bond acceptor N ×3 H-bond acceptor O ×3 H-bond donor ×4 Gatekeeper aromatic ×2 Metal chelator

Functional group

Phenol ×3 Sulfonamide Imine ×2 Ether

Ring system

Benzene ×2

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.809494-
DOCK_BASE_INTER_RANK-0.928268-
DOCK_BASE_INTER_RANK-0.839344-
DOCK_BASE_INTER_RANK-0.699326-
DOCK_BASE_INTER_RANK-0.712218-
DOCK_BASE_INTER_RANK-0.929142-
DOCK_BASE_INTER_RANK-1.202820-
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_COUNT10.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT22.000000-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID18-
DOCK_EXPERIMENT_ID20-
DOCK_EXPERIMENT_ID21-
DOCK_EXPERIMENT_ID22-
DOCK_FINAL_RANK2.950615-
DOCK_FINAL_RANK3.204630-
DOCK_FINAL_RANK4.595047-
DOCK_FINAL_RANK2.722098-
DOCK_FINAL_RANK4.785170-
DOCK_FINAL_RANK3.739062-
DOCK_FINAL_RANK4.499575-
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:ALA151-
DOCK_IFP::A:ALA1581-
DOCK_IFP::A:ALA241-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1261-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASN411-
DOCK_IFP::A:ASP1291-
DOCK_IFP::A:ASP131-
DOCK_IFP::A:ASP681-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:GLY501-
DOCK_IFP::A:GLY711-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:HIS4611-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:LEU1301-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LYS1271-
DOCK_IFP::A:LYS1591-
DOCK_IFP::A:LYS1981-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET2331-
DOCK_IFP::A:MET4001-
DOCK_IFP::A:MET981-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE381-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO4621-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER1571-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:SER4641-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:THR691-
DOCK_IFP::A:THR741-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:TYR941-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL581-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ARG971-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:CYS691-
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:LEU941-
DOCK_IFP::B:LYS571-
DOCK_IFP::B:LYS951-
DOCK_IFP::B:MET531-
DOCK_IFP::B:MET751-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PRO501-
DOCK_IFP::B:SER711-
DOCK_IFP::B:THR541-
DOCK_IFP::B:THR601-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TYR461-
DOCK_IFP::B:VAL491-
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_OVERLAP0.617873-
DOCK_MAX_CLASH_OVERLAP0.615888-
DOCK_MAX_CLASH_OVERLAP0.672169-
DOCK_MAX_CLASH_OVERLAP0.683286-
DOCK_MAX_CLASH_OVERLAP0.617842-
DOCK_MAX_CLASH_OVERLAP0.616007-
DOCK_MAX_CLASH_OVERLAP0.616033-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK2.895452-
DOCK_PRE_RANK3.179726-
DOCK_PRE_RANK4.493498-
DOCK_PRE_RANK2.686864-
DOCK_PRE_RANK4.692090-
DOCK_PRE_RANK3.695755-
DOCK_PRE_RANK4.434858-
DOCK_PRIMARY_POSE_ID2676-
DOCK_PRIMARY_POSE_ID6047-
DOCK_PRIMARY_POSE_ID6747-
DOCK_PRIMARY_POSE_ID12174-
DOCK_PRIMARY_POSE_ID13523-
DOCK_PRIMARY_POSE_ID14211-
DOCK_PRIMARY_POSE_ID14900-
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_t04-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t10-
DOCK_REPORT_IDselection_import_t18-
DOCK_REPORT_IDselection_import_t20-
DOCK_REPORT_IDselection_import_t21-
DOCK_REPORT_IDselection_import_t22-
DOCK_RESIDUE_CONTACTSA:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:LYS198;A:MET233;A:NDP302;A:PHE113;A:SER111;A:TYR191;A:TYR194;A:VAL230;D:ARG287-
DOCK_RESIDUE_CONTACTSB:ALA32;B:ARG48;B:ARG97;B:ASP52;B:ILE45;B:LEU94;B:LYS57;B:LYS95;B:MET53;B:PHE56;B:PRO50;B:THR54;B:THR60;B:TRP47;B:VAL49-
DOCK_RESIDUE_CONTACTSA:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:ASP13;A:CYS72;A:GLY73;A:HIS105;A:HIS14;A:HIS141;A:THR74;A:TYR49-
DOCK_RESIDUE_CONTACTSA:CYS52;A:GLU18;A:GLY13;A:GLY49;A:GLY50;A:ILE339;A:LEU17;A:MET113;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53;A:VAL58-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU466;A:GLU467;A:HIS461;A:LEU399;A:MET400;A:PHE396;A:PRO398;A:PRO462;A:SER464;A:THR397;A:THR463-
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:MET75;B:SER71;B:TYR46-
DOCK_RESIDUE_CONTACTSA:ALA158;A:ALA24;A:ALA40;A:ASN126;A:ASN41;A:ASP129;A:ASP68;A:GLN42;A:GLU73;A:GLY23;A:GLY25;A:GLY71;A:LEU130;A:LYS127;A:LYS159;A:LYS26;A:PHE38;A:SER157;A:SER27;A:SER28;A:THR44;A:THR69-
DOCK_SCAFFOLDO=S(=O)(c1ccc(CCC=NN=Cc2ccccc2)cc1)N1CCOCC1-
DOCK_SCAFFOLDO=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NN=Cc1ccccc1-
DOCK_SCAFFOLDO=S(=O)(c1ccc(CCC=NN=Cc2ccccc2)cc1)N1CCOCC1-
DOCK_SCAFFOLDO=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NN=Cc1ccccc1-
DOCK_SCAFFOLDO=S(=O)(c1ccc(CCC=NN=Cc2ccccc2)cc1)N1CCOCC1-
DOCK_SCAFFOLDO=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NN=Cc1ccccc1-
DOCK_SCAFFOLDO=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NN=Cc1ccccc1-
DOCK_SCORE-22.487500-
DOCK_SCORE-27.106000-
DOCK_SCORE-15.063800-
DOCK_SCORE-17.705100-
DOCK_SCORE-21.054200-
DOCK_SCORE-28.354900-
DOCK_SCORE-33.920200-
DOCK_SCORE_INTER-25.094300-
DOCK_SCORE_INTER-28.776300-
DOCK_SCORE_INTER-26.019700-
DOCK_SCORE_INTER-21.679100-
DOCK_SCORE_INTER-22.078800-
DOCK_SCORE_INTER-28.803400-
DOCK_SCORE_INTER-37.287400-
DOCK_SCORE_INTER_KCAL-5.993673-
DOCK_SCORE_INTER_KCAL-6.873104-
DOCK_SCORE_INTER_KCAL-6.214701-
DOCK_SCORE_INTER_KCAL-5.177966-
DOCK_SCORE_INTER_KCAL-5.273433-
DOCK_SCORE_INTER_KCAL-6.879577-
DOCK_SCORE_INTER_KCAL-8.905946-
DOCK_SCORE_INTER_NORM-0.809494-
DOCK_SCORE_INTER_NORM-0.928268-
DOCK_SCORE_INTER_NORM-0.839344-
DOCK_SCORE_INTER_NORM-0.699326-
DOCK_SCORE_INTER_NORM-0.712218-
DOCK_SCORE_INTER_NORM-0.929142-
DOCK_SCORE_INTER_NORM-1.202820-
DOCK_SCORE_INTRA2.606850-
DOCK_SCORE_INTRA1.670300-
DOCK_SCORE_INTRA10.955800-
DOCK_SCORE_INTRA3.973990-
DOCK_SCORE_INTRA1.024600-
DOCK_SCORE_INTRA0.448483-
DOCK_SCORE_INTRA3.367140-
DOCK_SCORE_INTRA_KCAL0.622636-
DOCK_SCORE_INTRA_KCAL0.398944-
DOCK_SCORE_INTRA_KCAL2.616749-
DOCK_SCORE_INTRA_KCAL0.949172-
DOCK_SCORE_INTRA_KCAL0.244722-
DOCK_SCORE_INTRA_KCAL0.107118-
DOCK_SCORE_INTRA_KCAL0.804228-
DOCK_SCORE_INTRA_NORM0.084092-
DOCK_SCORE_INTRA_NORM0.053881-
DOCK_SCORE_INTRA_NORM0.353412-
DOCK_SCORE_INTRA_NORM0.128193-
DOCK_SCORE_INTRA_NORM0.033052-
DOCK_SCORE_INTRA_NORM0.014467-
DOCK_SCORE_INTRA_NORM0.108617-
DOCK_SCORE_KCAL-5.371049-
DOCK_SCORE_KCAL-6.474160-
DOCK_SCORE_KCAL-3.597928-
DOCK_SCORE_KCAL-4.228792-
DOCK_SCORE_KCAL-5.028711-
DOCK_SCORE_KCAL-6.772454-
DOCK_SCORE_KCAL-8.101704-
DOCK_SCORE_NORM-0.725402-
DOCK_SCORE_NORM-0.874387-
DOCK_SCORE_NORM-0.485930-
DOCK_SCORE_NORM-0.571133-
DOCK_SCORE_NORM-0.679167-
DOCK_SCORE_NORM-0.914675-
DOCK_SCORE_NORM-1.094200-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000061-
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_NORM0.000002-
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_FILET04_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET09_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET10_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET18_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET20_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET22_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC20H23N3O7S-
DOCK_SOURCE_FORMULAC20H23N3O7S-
DOCK_SOURCE_FORMULAC20H23N3O7S-
DOCK_SOURCE_FORMULAC20H23N3O7S-
DOCK_SOURCE_FORMULAC20H23N3O7S-
DOCK_SOURCE_FORMULAC20H23N3O7S-
DOCK_SOURCE_FORMULAC20H23N3O7S-
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_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_LOGP1.747500-
DOCK_SOURCE_LOGP0.907200-
DOCK_SOURCE_LOGP1.747500-
DOCK_SOURCE_LOGP0.907200-
DOCK_SOURCE_LOGP1.747500-
DOCK_SOURCE_LOGP0.907200-
DOCK_SOURCE_LOGP0.907200-
DOCK_SOURCE_MW449.485000-
DOCK_SOURCE_MW449.485000-
DOCK_SOURCE_MW449.485000-
DOCK_SOURCE_MW449.485000-
DOCK_SOURCE_MW449.485000-
DOCK_SOURCE_MW449.485000-
DOCK_SOURCE_MW449.485000-
DOCK_SOURCE_NAMEZ44866976-
DOCK_SOURCE_NAMEZ44866976-
DOCK_SOURCE_NAMEZ44866976-
DOCK_SOURCE_NAMEZ44866976-
DOCK_SOURCE_NAMEZ44866976-
DOCK_SOURCE_NAMEZ44866976-
DOCK_SOURCE_NAMEZ44866976-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA152.250000-
DOCK_SOURCE_TPSA148.760000-
DOCK_SOURCE_TPSA152.250000-
DOCK_SOURCE_TPSA148.760000-
DOCK_SOURCE_TPSA152.250000-
DOCK_SOURCE_TPSA148.760000-
DOCK_SOURCE_TPSA148.760000-
DOCK_STRAIN_DELTA37.245899-
DOCK_STRAIN_DELTA19.950181-
DOCK_STRAIN_DELTA56.390398-
DOCK_STRAIN_DELTA26.839642-
DOCK_STRAIN_DELTA53.140360-
DOCK_STRAIN_DELTA31.367737-
DOCK_STRAIN_DELTA41.556438-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT04-
DOCK_TARGETT09-
DOCK_TARGETT10-
DOCK_TARGETT18-
DOCK_TARGETT20-
DOCK_TARGETT21-
DOCK_TARGETT22-
EXACT_MASS449.12567107599995Da
FORMULAC20H23N3O7S-
HBA8-
HBD4-
LOGP1.7475000000000005-
MOL_WEIGHT449.4850000000003g/mol
QED_SCORE0.2173925662517079-
ROTATABLE_BONDS7-
TPSA152.24999999999997A^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
T18 T18 selection_import_t18 1
native pose available
 2.722098138210943 -17.7051 8 0.62 - Best pose
T04 T04 selection_import_t04 1
native pose available
 2.950615041156466 -22.4875 14 0.74 - Best pose
T09 T09 selection_import_t09 1
native pose available
 3.204630439018359 -27.106 8 0.38 - Best pose
T21 T21 selection_import_t21 1
native pose available
 3.7390617616469473 -28.3549 12 0.86 - Best pose
T22 T22 selection_import_t22 1
native pose available
 4.499574721337301 -33.9202 18 0.86 - Best pose
T10 T10 selection_import_t10 1
native pose available
 4.5950468675443386 -15.0638 13 0.76 - Best pose
T20 T20 selection_import_t20 1
native pose available
 4.7851696497644545 -21.0542 6 0.75 - Best pose
T18 — T18 1 poses · report selection_import_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
653 2.722098138210943 -0.699326 -17.7051 8 14 8 0.62 - - - - no geometry warning; 10 clashes; 1 protein clash; moderate strain Δ 26.8 Open pose
T04 — T04 1 poses · report selection_import_t04
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
643 2.950615041156466 -0.809494 -22.4875 7 14 14 0.74 0.50 0.40 0.60 - no geometry warning; 10 clashes; 1 protein clash; 1 severe cofactor-context clash; high strain Δ 37.2 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
629 3.204630439018359 -0.928268 -27.106 6 15 8 0.38 0.29 0.17 0.17 - no geometry warning; 8 clashes; 2 protein clashes 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
653 3.7390617616469473 -0.929142 -28.3549 14 17 12 0.86 0.58 0.67 0.75 - no geometry warning; 11 clashes; 2 protein clashes; high strain Δ 31.4 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
662 4.499574721337301 -1.20282 -33.9202 16 22 18 0.86 0.73 0.82 0.82 - no geometry warning; 9 clashes; 3 protein clashes; high strain Δ 41.6 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
651 4.5950468675443386 -0.839344 -15.0638 11 13 13 0.76 0.46 0.36 0.45 - no geometry warning; 10 clashes; 3 protein clashes; high strain Δ 56.4 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
644 4.7851696497644545 -0.712218 -21.0542 6 12 6 0.75 0.00 0.00 0.00 - no geometry warning; 9 clashes; 3 protein clashes; high strain Δ 53.1 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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