FAIRMol

Z44866976

ID 1484

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (60)
2D structure

SMILES: O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)N/N=C/c1ccc(O)c(O)c1O

Formula: C20H23N3O7S | MW: 449.4850000000003

LogP: 0.9071999999999996 | TPSA: 148.76

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.

Bio motif

Catechol ×2 Resorcinol Hinge binder (C=O-NH) Hinge binder (NH-C=O) Sulfonamide bioisostere H-bond acceptor N ×2 H-bond acceptor O ×4 H-bond donor ×4 Gatekeeper aromatic ×2 Metal chelator

Functional group

Carbonyl Amide Phenol ×3 Sulfonamide Imine Ether

Ring system

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

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.851481-
DOCK_BASE_INTER_RANK-0.727316-
DOCK_BASE_INTER_RANK-0.645105-
DOCK_BASE_INTER_RANK-0.668832-
DOCK_BASE_INTER_RANK-0.555313-
DOCK_BASE_INTER_RANK-0.882420-
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_COUNT11.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID16-
DOCK_EXPERIMENT_ID19-
DOCK_FINAL_RANK5.595161-
DOCK_FINAL_RANK4.652824-
DOCK_FINAL_RANK7.304912-
DOCK_FINAL_RANK4.960095-
DOCK_FINAL_RANK4.220989-
DOCK_FINAL_RANK7.316666-
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_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:ARG1371-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU2171-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:ILE1061-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LYS2201-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET3861-
DOCK_IFP::A:MET981-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE3831-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR2851-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR941-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL3351-
DOCK_IFP::A:VAL3361-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL581-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
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:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET531-
DOCK_IFP::B:MET701-
DOCK_IFP::B:MET751-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PHE831-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:PRO501-
DOCK_IFP::B:SER711-
DOCK_IFP::B:THR541-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:TYR461-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL491-
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_MAX_CLASH_OVERLAP0.696598-
DOCK_MAX_CLASH_OVERLAP0.616118-
DOCK_MAX_CLASH_OVERLAP0.616026-
DOCK_MAX_CLASH_OVERLAP0.615983-
DOCK_MAX_CLASH_OVERLAP0.616442-
DOCK_MAX_CLASH_OVERLAP0.615383-
DOCK_POSE_COUNT10-
DOCK_POSE_COUNT10-
DOCK_POSE_COUNT10-
DOCK_POSE_COUNT10-
DOCK_POSE_COUNT10-
DOCK_POSE_COUNT10-
DOCK_PRE_RANK4.728334-
DOCK_PRE_RANK4.003669-
DOCK_PRE_RANK5.906848-
DOCK_PRE_RANK4.213370-
DOCK_PRE_RANK3.482122-
DOCK_PRE_RANK5.408779-
DOCK_PRIMARY_POSE_ID12766-
DOCK_PRIMARY_POSE_ID17712-
DOCK_PRIMARY_POSE_ID30753-
DOCK_PRIMARY_POSE_ID34564-
DOCK_PRIMARY_POSE_ID44670-
DOCK_PRIMARY_POSE_ID52825-
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_T07-
DOCK_REPORT_IDdockmulti_91311c650f2e_T09-
DOCK_REPORT_IDdockmulti_91311c650f2e_T14-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_REPORT_IDdockmulti_91311c650f2e_T18-
DOCK_REPORT_IDdockmulti_91311c650f2e_T21-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLU217;A:GLY205;A:LEU208;A:LEU209;A:LYS220;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:SER207;A:SER95;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ILE45;B:MET53;B:PHE56;B:PRO50;B:THR54;B:TRP47;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL49-
DOCK_RESIDUE_CONTACTSA:ARG337;A:ASP243;A:ASP385;A:GLU384;A:LEU339;A:MET386;A:PHE383;A:SER282;A:THR285;A:VAL335;A:VAL336-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA90;B:ARG74;B:GLY214;B:GLY215;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PHE83;B:PRO212;B:PRO213;B:VAL88-
DOCK_RESIDUE_CONTACTSA:CYS52;A:GLU18;A:GLY13;A:ILE106;A:ILE339;A:LEU17;A:MET113;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53;A:VAL58-
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:PRO12;B:SER71;B:TYR46-
DOCK_SCAFFOLDO=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NN=Cc1ccccc1-
DOCK_SCAFFOLDO=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NN=Cc1ccccc1-
DOCK_SCAFFOLDO=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NN=Cc1ccccc1-
DOCK_SCAFFOLDO=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NN=Cc1ccccc1-
DOCK_SCAFFOLDO=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NN=Cc1ccccc1-
DOCK_SCAFFOLDO=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NN=Cc1ccccc1-
DOCK_SCORE-22.659000-
DOCK_SCORE-22.389900-
DOCK_SCORE-19.197500-
DOCK_SCORE-18.515600-
DOCK_SCORE-16.120700-
DOCK_SCORE-25.390100-
DOCK_SCORE_INTER-26.395900-
DOCK_SCORE_INTER-22.546800-
DOCK_SCORE_INTER-19.998200-
DOCK_SCORE_INTER-20.733800-
DOCK_SCORE_INTER-17.214700-
DOCK_SCORE_INTER-27.355000-
DOCK_SCORE_INTER_KCAL-6.304555-
DOCK_SCORE_INTER_KCAL-5.385213-
DOCK_SCORE_INTER_KCAL-4.776490-
DOCK_SCORE_INTER_KCAL-4.952185-
DOCK_SCORE_INTER_KCAL-4.111662-
DOCK_SCORE_INTER_KCAL-6.533632-
DOCK_SCORE_INTER_NORM-0.851481-
DOCK_SCORE_INTER_NORM-0.727316-
DOCK_SCORE_INTER_NORM-0.645105-
DOCK_SCORE_INTER_NORM-0.668832-
DOCK_SCORE_INTER_NORM-0.555313-
DOCK_SCORE_INTER_NORM-0.882420-
DOCK_SCORE_INTRA3.736890-
DOCK_SCORE_INTRA0.156916-
DOCK_SCORE_INTRA0.800749-
DOCK_SCORE_INTRA2.218190-
DOCK_SCORE_INTRA1.093970-
DOCK_SCORE_INTRA1.964880-
DOCK_SCORE_INTRA_KCAL0.892541-
DOCK_SCORE_INTRA_KCAL0.037479-
DOCK_SCORE_INTRA_KCAL0.191256-
DOCK_SCORE_INTRA_KCAL0.529806-
DOCK_SCORE_INTRA_KCAL0.261290-
DOCK_SCORE_INTRA_KCAL0.469304-
DOCK_SCORE_INTRA_NORM0.120545-
DOCK_SCORE_INTRA_NORM0.005062-
DOCK_SCORE_INTRA_NORM0.025831-
DOCK_SCORE_INTRA_NORM0.071555-
DOCK_SCORE_INTRA_NORM0.035289-
DOCK_SCORE_INTRA_NORM0.063383-
DOCK_SCORE_KCAL-5.412012-
DOCK_SCORE_KCAL-5.347738-
DOCK_SCORE_KCAL-4.585246-
DOCK_SCORE_KCAL-4.422377-
DOCK_SCORE_KCAL-3.850365-
DOCK_SCORE_KCAL-6.064324-
DOCK_SCORE_NORM-0.730936-
DOCK_SCORE_NORM-0.722255-
DOCK_SCORE_NORM-0.619274-
DOCK_SCORE_NORM-0.597277-
DOCK_SCORE_NORM-0.520024-
DOCK_SCORE_NORM-0.819037-
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_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_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_SOURCE_FILEresults_T07_top1000.sdf-
DOCK_SOURCE_FILEresults_T09_top1000.sdf-
DOCK_SOURCE_FILEresults_T14_top1000.sdf-
DOCK_SOURCE_FILEresults_T15_top1000.sdf-
DOCK_SOURCE_FILEresults_T18_top1000.sdf-
DOCK_SOURCE_FILEresults_T21_top1000.sdf-
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_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_LOGP0.907200-
DOCK_SOURCE_LOGP0.907200-
DOCK_SOURCE_LOGP0.907200-
DOCK_SOURCE_LOGP0.907200-
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_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_TPSA148.760000-
DOCK_SOURCE_TPSA148.760000-
DOCK_SOURCE_TPSA148.760000-
DOCK_SOURCE_TPSA148.760000-
DOCK_SOURCE_TPSA148.760000-
DOCK_SOURCE_TPSA148.760000-
DOCK_STRAIN_DELTA26.447115-
DOCK_STRAIN_DELTA22.819254-
DOCK_STRAIN_DELTA35.301070-
DOCK_STRAIN_DELTA24.445412-
DOCK_STRAIN_DELTA24.314454-
DOCK_STRAIN_DELTA43.798103-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT07-
DOCK_TARGETT09-
DOCK_TARGETT14-
DOCK_TARGETT15-
DOCK_TARGETT18-
DOCK_TARGETT21-
EXACT_MASS449.12567107599995Da
FORMULAC20H23N3O7S-
HBA8-
HBD4-
LOGP0.9071999999999996-
MOL_WEIGHT449.4850000000003g/mol
QED_SCORE0.2787961487938951-
ROTATABLE_BONDS7-
TPSA148.76A^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
T18 T18 dockmulti_91311c650f2e_T18 10
native pose available
 4.2209894816256535 -16.1207 9 0.69 - Best pose
T09 T09 dockmulti_91311c650f2e_T09 10
native pose available
 4.652823965092423 -22.3899 9 0.43 - Best pose
T15 T15 dockmulti_91311c650f2e_T15 10
native pose available
 4.960094695259888 -18.5156 11 0.85 - Best pose
T07 T07 dockmulti_91311c650f2e_T07 10
native pose available
 5.5951612106632655 -22.659 16 0.84 - Best pose
T14 T14 dockmulti_91311c650f2e_T14 10
native pose available
 7.304912037411356 -19.1975 6 0.40 - Best pose
T21 T21 dockmulti_91311c650f2e_T21 10
native pose available
 7.316665648863985 -25.3901 13 0.93 - Best pose
T18 — T18 10 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
2583 4.2209894816256535 -0.555313 -16.1207 1 13 9 0.69 - - - - no geometry warning; 9 clashes; 6 protein contact clashes; high strain Δ 24.3 Open pose
2590 5.890746353274221 -0.612518 -17.7237 6 13 10 0.77 - - - - no geometry warning; 10 clashes; 7 protein contact clashes; high strain Δ 45.3 Open pose
2586 5.3922107497825715 -0.585657 -15.232 6 11 7 0.54 - - - - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 32.8 Open pose
2585 7.325731875266721 -0.63896 -16.3253 8 15 9 0.69 - - - - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 40.1 Open pose
2588 7.518112891610314 -0.63591 -18.8044 5 14 9 0.69 - - - - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 31.3 Open pose
2582 7.658523251084196 -0.622288 -18.018 5 14 9 0.69 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 31.4 Open pose
2581 7.753640291670464 -0.641628 -17.3082 7 16 10 0.77 - - - - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 36.7 Open pose
2589 8.315516089699077 -0.660327 -18.0549 8 15 9 0.69 - - - - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 46.3 Open pose
2587 9.285854373675479 -0.699326 -17.7051 8 14 8 0.62 - - - - yes excluded; geometry warning; 10 clashes; 3 protein clashes; high strain Δ 26.8 Open pose
2584 9.29710076816024 -0.62264 -18.3999 3 13 8 0.62 - - - - yes excluded; geometry warning; 11 clashes; 2 protein clashes; high strain Δ 35.3 Open pose
T09 — T09 10 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
2515 4.652823965092423 -0.727316 -22.3899 6 14 9 0.43 0.29 0.33 0.33 - no geometry warning; 10 clashes; 8 protein contact clashes; high strain Δ 22.8 Open pose
2511 5.862969908742773 -0.779095 -23.3679 7 21 17 0.81 0.14 0.17 0.17 - no geometry warning; 13 clashes; 9 protein contact clashes; high strain Δ 30.1 Open pose
2509 6.439355314132002 -0.798632 -23.4584 6 14 10 0.48 0.00 0.00 0.00 - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 32.5 Open pose
2518 7.246102087887385 -0.85957 -24.6584 7 16 11 0.52 0.14 0.17 0.17 - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 52.3 Open pose
2517 8.127766704637024 -0.885413 -25.7361 7 18 16 0.76 0.71 0.67 0.67 - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 42.1 Open pose
2510 8.262448841504611 -0.870826 -23.738 9 21 19 0.90 0.86 0.83 0.83 - yes excluded; geometry warning; 10 clashes; 2 protein clashes; high strain Δ 30.2 Open pose
2513 8.550208654850088 -0.928268 -27.106 6 15 8 0.38 0.29 0.17 0.17 - yes excluded; geometry warning; 8 clashes; 2 protein clashes; moderate strain Δ 20.0 Open pose
2514 8.792040911108568 -0.818419 -26.1901 9 14 9 0.43 0.00 0.00 0.00 - yes excluded; geometry warning; 12 clashes; 2 protein clashes; high strain Δ 46.5 Open pose
2516 9.570291170471489 -0.725497 -22.3814 6 16 12 0.57 0.29 0.17 0.17 - yes excluded; geometry warning; 11 clashes; 2 protein clashes; high strain Δ 37.8 Open pose
2512 11.044204631278706 -0.831552 -23.1002 10 13 6 0.29 0.29 0.17 0.17 - yes excluded; geometry warning; 11 clashes; 3 protein clashes; high strain Δ 24.9 Open pose
T15 — T15 10 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
3722 4.960094695259888 -0.668832 -18.5156 5 13 11 0.85 - - - - no geometry warning; 9 clashes; 9 protein contact clashes; high strain Δ 24.4 Open pose
3725 6.7517751962758155 -0.680338 -17.0115 10 14 10 0.77 - - - - no geometry warning; 10 clashes; 14 protein contact clashes; high strain Δ 28.2 Open pose
3718 6.898755068777284 -0.688191 -21.5251 3 13 11 0.85 - - - - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 26.9 Open pose
3727 7.671885605455082 -0.747246 -19.5367 7 15 11 0.85 - - - - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 35.0 Open pose
3719 8.727873827452708 -0.819792 -23.1151 6 16 10 0.77 - - - - yes excluded; geometry warning; 10 clashes; 2 protein clashes; high strain Δ 38.3 Open pose
3720 9.34343170031126 -0.767049 -24.1366 8 16 8 0.62 - - - - yes excluded; geometry warning; 8 clashes; 3 protein clashes; high strain Δ 20.8 Open pose
3724 9.791473931831877 -0.753623 -16.2935 9 18 13 1.00 - - - - yes excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 39.4 Open pose
3721 12.390850300677714 -0.773653 -22.8479 7 11 9 0.69 - - - - yes excluded; geometry warning; 11 clashes; 3 protein clashes; high strain Δ 36.1 Open pose
3723 12.48523049266267 -0.761753 -21.2363 12 15 7 0.54 - - - - yes excluded; geometry warning; 11 clashes; 4 protein clashes; high strain Δ 34.4 Open pose
3726 13.418619973292195 -0.681677 -12.1469 9 15 9 0.69 - - - - yes excluded; geometry warning; 9 clashes; 4 protein clashes; high strain Δ 51.4 Open pose
T07 — T07 10 poses · report dockmulti_91311c650f2e_T07
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
2328 5.5951612106632655 -0.851481 -22.659 8 18 16 0.84 0.50 0.40 0.40 - no geometry warning; 11 clashes; 10 protein contact clashes; high strain Δ 26.4 Open pose
2327 5.73597683987735 -1.11724 -33.1273 8 19 19 1.00 0.67 0.60 0.60 - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 30.1 Open pose
2329 8.178156362938102 -0.941753 -27.0028 11 18 14 0.74 0.67 0.60 0.60 - yes excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 21.0 Open pose
2333 8.42926478489393 -1.01858 -28.1393 11 16 12 0.63 0.50 0.60 0.60 - yes excluded; geometry warning; 10 clashes; 2 protein clashes; high strain Δ 35.9 Open pose
2335 9.9085794574414 -1.40297 -43.3583 15 18 16 0.84 0.67 0.60 0.60 - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 52.1 Open pose
2331 10.88824850472598 -1.12896 -30.7873 10 18 15 0.79 0.50 0.40 0.40 - yes excluded; geometry warning; 12 clashes; 2 protein clashes; high strain Δ 49.1 Open pose
2334 12.638027492794226 -0.979413 -26.0569 12 19 17 0.89 0.67 0.60 0.60 - yes excluded; geometry warning; 11 clashes; 4 protein clashes; high strain Δ 42.5 Open pose
2330 12.77774780376639 -0.862745 -22.4608 10 19 16 0.84 0.67 0.60 0.60 - yes excluded; geometry warning; 11 clashes; 4 protein clashes; high strain Δ 30.3 Open pose
2326 13.063895391318354 -0.973377 -19.8963 9 20 16 0.84 0.67 0.60 0.60 - yes excluded; hard geometry fail; 2 severe clashes; 3 protein clashes; high strain Δ 37.7 Open pose
2332 15.974165041283914 -0.810722 -18.2268 14 20 16 0.84 0.67 0.60 0.60 - yes excluded; geometry warning; 11 clashes; 4 protein clashes; high strain Δ 33.0 Open pose
T14 — T14 10 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
2732 7.304912037411356 -0.645105 -19.1975 9 11 6 0.40 0.17 0.20 0.20 - no geometry warning; 11 clashes; 14 protein contact clashes; high strain Δ 35.3 Open pose
2733 6.738774018392601 -0.620425 -18.8691 8 11 9 0.60 0.33 0.40 0.40 - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 25.2 Open pose
2730 7.683699295111764 -0.844102 -23.969 8 13 9 0.60 0.17 0.20 0.20 - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 29.5 Open pose
2727 7.883690695340405 -0.87096 -22.8257 9 13 8 0.53 0.17 0.40 0.40 - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 45.1 Open pose
2735 8.023397663060127 -0.780416 -20.3292 7 14 9 0.60 0.00 0.20 0.20 - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 44.5 Open pose
2726 8.154017001741906 -0.832495 -19.6828 12 13 8 0.53 0.33 0.40 0.40 - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 34.8 Open pose
2729 9.057675263325125 -0.799314 -18.3904 13 14 8 0.53 0.67 0.80 0.80 - yes excluded; geometry warning; 9 clashes; 3 protein clashes; high strain Δ 28.6 Open pose
2728 9.283331156834386 -0.7675 -23.5429 13 12 8 0.53 0.17 0.40 0.40 - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 30.2 Open pose
2734 9.759229743270597 -0.830676 -21.8977 9 11 9 0.60 0.17 0.20 0.20 - yes excluded; geometry warning; 9 clashes; 3 protein clashes; high strain Δ 41.4 Open pose
2731 13.883270037725907 -0.620857 -18.4987 14 15 9 0.60 0.33 0.40 0.60 - yes excluded; geometry warning; 10 clashes; 5 protein clashes; high strain Δ 28.8 Open pose
T21 — T21 10 poses · report dockmulti_91311c650f2e_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
2969 7.316665648863985 -0.88242 -25.3901 12 18 13 0.93 0.50 0.67 0.75 - no geometry warning; 11 clashes; 13 protein contact clashes; high strain Δ 43.8 Open pose
2975 6.8049506376120945 -0.813956 -26.1024 13 17 13 0.93 0.42 0.56 0.62 - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 21.7 Open pose
2973 7.128940867640139 -0.929142 -28.3549 14 17 12 0.86 0.58 0.67 0.75 - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 31.4 Open pose
2977 7.286076590115401 -0.902553 -32.9808 16 18 13 0.93 0.50 0.67 0.75 - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 30.3 Open pose
2974 7.832893107937096 -0.590531 -14.4477 12 16 12 0.86 0.42 0.44 0.50 - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 35.8 Open pose
2972 9.61940344050051 -0.715755 -19.5906 10 16 12 0.86 0.33 0.44 0.62 - yes excluded; geometry warning; 11 clashes; 2 protein clashes; high strain Δ 38.0 Open pose
2971 11.385762776942663 -0.720755 -18.5838 8 14 12 0.86 0.50 0.44 0.50 - yes excluded; geometry warning; 13 clashes; 3 protein clashes; high strain Δ 30.2 Open pose
2978 12.155236657325428 -0.748444 -19.8444 10 13 12 0.86 0.42 0.44 0.50 - yes excluded; geometry warning; 15 clashes; 3 protein clashes; high strain Δ 56.1 Open pose
2976 14.439532037555631 -0.811317 -22.1788 14 16 12 0.86 0.58 0.56 0.62 - yes excluded; geometry warning; 9 clashes; 5 protein clashes; high strain Δ 27.1 Open pose
2970 19.413207846850757 -0.813274 -22.0289 15 17 13 0.93 0.58 0.56 0.62 - yes excluded; geometry warning; 14 clashes; 6 protein clashes; high strain Δ 54.1 Open pose

Heterocycles & Functional Groups

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

⚗ AI Structural Analysis

Expert medicinal chemistry analysis powered by Claude.

Click Run Analysis to generate an AI-powered structural decomposition.
Requires ANTHROPIC_API_KEY environment variable.