FAIRMol

Z56071560

ID 982

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (24)
2D structure

SMILES: O=C(Nc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1

Formula: C25H26ClN3O6S2 | MW: 564.0850000000002

LogP: 4.663400000000005 | TPSA: 132.88

HBA/HBD: 6/3 | RotB: 7

InChIKey: QHJHZMGPAXDRGP-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

Hinge binder (C=O-NH) Hinge binder (NH-C=O) Sulfonamide bioisostere ×2 H-bond acceptor N H-bond acceptor O ×5 H-bond donor ×3 Gatekeeper aromatic ×3 Metal chelator

Functional group

Carbonyl Amide Secondary amine Phenol Sulfonamide ×2 Chlorine

Ring system

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

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.593022-
DOCK_BASE_INTER_RANK-0.847446-
DOCK_BASE_INTER_RANK-0.712573-
DOCK_BASE_INTER_RANK-0.584715-
DOCK_BASE_INTER_RANK-0.565627-
DOCK_BASE_INTER_RANK-0.425724-
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_COUNT11.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID18-
DOCK_FINAL_RANK5.269948-
DOCK_FINAL_RANK4.617117-
DOCK_FINAL_RANK6.380253-
DOCK_FINAL_RANK6.951952-
DOCK_FINAL_RANK5.410275-
DOCK_FINAL_RANK6.771596-
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:ALA1111-
DOCK_IFP::A:ALA2121-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1541-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ARG4721-
DOCK_IFP::A:ASN1121-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASN911-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP2321-
DOCK_IFP::A:ASP3321-
DOCK_IFP::A:ASP881-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLY1991-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2151-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:GLY3931-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:HIS4611-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LYS1781-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:LYS931-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET2331-
DOCK_IFP::A:MET3931-
DOCK_IFP::A:MET4711-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1701-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1131-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO2341-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER2271-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:SER4701-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR4731-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP921-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR3311-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2111-
DOCK_IFP::A:VAL3921-
DOCK_IFP::A:VAL881-
DOCK_IFP::B:ALA771-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY851-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:PHE831-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:SER761-
DOCK_IFP::B:SER861-
DOCK_IFP::B:SER871-
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_MAX_CLASH_OVERLAP0.646207-
DOCK_MAX_CLASH_OVERLAP0.613378-
DOCK_MAX_CLASH_OVERLAP0.618684-
DOCK_MAX_CLASH_OVERLAP0.619752-
DOCK_MAX_CLASH_OVERLAP0.618753-
DOCK_MAX_CLASH_OVERLAP0.619728-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT4-
DOCK_PRE_RANK3.686599-
DOCK_PRE_RANK3.754663-
DOCK_PRE_RANK4.037706-
DOCK_PRE_RANK5.237475-
DOCK_PRE_RANK4.003938-
DOCK_PRE_RANK5.611031-
DOCK_PRIMARY_POSE_ID8436-
DOCK_PRIMARY_POSE_ID15038-
DOCK_PRIMARY_POSE_ID27895-
DOCK_PRIMARY_POSE_ID34525-
DOCK_PRIMARY_POSE_ID38454-
DOCK_PRIMARY_POSE_ID49710-
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_T04-
DOCK_REPORT_IDdockmulti_91311c650f2e_T08-
DOCK_REPORT_IDdockmulti_91311c650f2e_T13-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
DOCK_REPORT_IDdockmulti_91311c650f2e_T20-
DOCK_RESIDUE_CONTACTSA:ARG17;A:ASP232;A:GLY225;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:PRO234;A:SER111;A:SER227;A:TYR191;A:TYR194;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ALA212;A:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:LYS178;A:MET163;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:TRP221;A:TYR174;A:VAL206;A:VAL211-
DOCK_RESIDUE_CONTACTSA:ALA111;A:ALA67;A:ALA90;A:ARG154;A:ARG277;A:ASN112;A:ASP332;A:ASP88;A:GLU274;A:GLY199;A:GLY236;A:GLY237;A:GLY276;A:GLY393;A:HIS197;A:LYS69;A:PHE170;A:PRO113;A:TYR331;A:TYR389;A:VAL392-
DOCK_RESIDUE_CONTACTSB:ALA77;B:ALA90;B:ARG74;B:GLY214;B:GLY215;B:GLY85;B:LEU73;B:LYS211;B:LYS89;B:PHE83;B:PRO212;B:PRO213;B:SER76;B:SER86;B:SER87;B:VAL88-
DOCK_RESIDUE_CONTACTSA:ALA90;A:ASN91;A:GLY214;A:GLY215;A:LYS211;A:LYS89;A:LYS93;A:PRO187;A:PRO212;A:PRO213;A:TRP92;A:TYR210;A:VAL88-
DOCK_RESIDUE_CONTACTSA:ARG472;A:ASN402;A:GLU466;A:GLU467;A:HIS461;A:LEU399;A:MET393;A:MET471;A:PHE396;A:PRO398;A:SER394;A:SER395;A:SER470;A:THR397;A:THR473-
DOCK_SCAFFOLDO=C(Nc1cccc(S(=O)(=O)Nc2ccccc2)c1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1-
DOCK_SCAFFOLDO=C(Nc1cccc(S(=O)(=O)Nc2ccccc2)c1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1-
DOCK_SCAFFOLDO=C(Nc1cccc(S(=O)(=O)Nc2ccccc2)c1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1-
DOCK_SCAFFOLDO=C(Nc1cccc(S(=O)(=O)Nc2ccccc2)c1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1-
DOCK_SCAFFOLDO=C(Nc1cccc(S(=O)(=O)Nc2ccccc2)c1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1-
DOCK_SCAFFOLDO=C(Nc1cccc(S(=O)(=O)Nc2ccccc2)c1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1-
DOCK_SCORE-19.135800-
DOCK_SCORE-31.975000-
DOCK_SCORE-19.471600-
DOCK_SCORE-22.265800-
DOCK_SCORE-17.534400-
DOCK_SCORE-16.331600-
DOCK_SCORE_INTER-21.941800-
DOCK_SCORE_INTER-31.355500-
DOCK_SCORE_INTER-26.365200-
DOCK_SCORE_INTER-21.634500-
DOCK_SCORE_INTER-20.928200-
DOCK_SCORE_INTER-15.751800-
DOCK_SCORE_INTER_KCAL-5.240711-
DOCK_SCORE_INTER_KCAL-7.489136-
DOCK_SCORE_INTER_KCAL-6.297223-
DOCK_SCORE_INTER_KCAL-5.167314-
DOCK_SCORE_INTER_KCAL-4.998617-
DOCK_SCORE_INTER_KCAL-3.762254-
DOCK_SCORE_INTER_NORM-0.593022-
DOCK_SCORE_INTER_NORM-0.847446-
DOCK_SCORE_INTER_NORM-0.712573-
DOCK_SCORE_INTER_NORM-0.584715-
DOCK_SCORE_INTER_NORM-0.565627-
DOCK_SCORE_INTER_NORM-0.425724-
DOCK_SCORE_INTRA2.806060-
DOCK_SCORE_INTRA-0.619451-
DOCK_SCORE_INTRA6.893570-
DOCK_SCORE_INTRA-0.631290-
DOCK_SCORE_INTRA3.393780-
DOCK_SCORE_INTRA-0.579952-
DOCK_SCORE_INTRA_KCAL0.670216-
DOCK_SCORE_INTRA_KCAL-0.147953-
DOCK_SCORE_INTRA_KCAL1.646502-
DOCK_SCORE_INTRA_KCAL-0.150781-
DOCK_SCORE_INTRA_KCAL0.810591-
DOCK_SCORE_INTRA_KCAL-0.138519-
DOCK_SCORE_INTRA_NORM0.075839-
DOCK_SCORE_INTRA_NORM-0.016742-
DOCK_SCORE_INTRA_NORM0.186313-
DOCK_SCORE_INTRA_NORM-0.017062-
DOCK_SCORE_INTRA_NORM0.091724-
DOCK_SCORE_INTRA_NORM-0.015674-
DOCK_SCORE_KCAL-4.570509-
DOCK_SCORE_KCAL-7.637101-
DOCK_SCORE_KCAL-4.650714-
DOCK_SCORE_KCAL-5.318097-
DOCK_SCORE_KCAL-4.188021-
DOCK_SCORE_KCAL-3.900737-
DOCK_SCORE_NORM-0.517183-
DOCK_SCORE_NORM-0.864188-
DOCK_SCORE_NORM-0.526260-
DOCK_SCORE_NORM-0.601777-
DOCK_SCORE_NORM-0.473903-
DOCK_SCORE_NORM-0.441394-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000155-
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_NORM0.000004-
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_T04_top1000.sdf-
DOCK_SOURCE_FILEresults_T08_top1000.sdf-
DOCK_SOURCE_FILEresults_T13_top1000.sdf-
DOCK_SOURCE_FILEresults_T15_top1000.sdf-
DOCK_SOURCE_FILEresults_T16_top1000.sdf-
DOCK_SOURCE_FILEresults_T20_top1000.sdf-
DOCK_SOURCE_FORMULAC25H26ClN3O6S2-
DOCK_SOURCE_FORMULAC25H26ClN3O6S2-
DOCK_SOURCE_FORMULAC25H26ClN3O6S2-
DOCK_SOURCE_FORMULAC25H26ClN3O6S2-
DOCK_SOURCE_FORMULAC25H26ClN3O6S2-
DOCK_SOURCE_FORMULAC25H26ClN3O6S2-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
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_ATOMS37.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_LOGP4.663400-
DOCK_SOURCE_LOGP4.663400-
DOCK_SOURCE_LOGP4.663400-
DOCK_SOURCE_LOGP4.663400-
DOCK_SOURCE_LOGP4.663400-
DOCK_SOURCE_LOGP4.663400-
DOCK_SOURCE_MW564.085000-
DOCK_SOURCE_MW564.085000-
DOCK_SOURCE_MW564.085000-
DOCK_SOURCE_MW564.085000-
DOCK_SOURCE_MW564.085000-
DOCK_SOURCE_MW564.085000-
DOCK_SOURCE_NAMEZ56071560-
DOCK_SOURCE_NAMEZ56071560-
DOCK_SOURCE_NAMEZ56071560-
DOCK_SOURCE_NAMEZ56071560-
DOCK_SOURCE_NAMEZ56071560-
DOCK_SOURCE_NAMEZ56071560-
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_TPSA132.880000-
DOCK_SOURCE_TPSA132.880000-
DOCK_SOURCE_TPSA132.880000-
DOCK_SOURCE_TPSA132.880000-
DOCK_SOURCE_TPSA132.880000-
DOCK_SOURCE_TPSA132.880000-
DOCK_STRAIN_DELTA38.389143-
DOCK_STRAIN_DELTA26.374236-
DOCK_STRAIN_DELTA51.042447-
DOCK_STRAIN_DELTA40.574612-
DOCK_STRAIN_DELTA35.438944-
DOCK_STRAIN_DELTA31.342756-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT04-
DOCK_TARGETT08-
DOCK_TARGETT13-
DOCK_TARGETT15-
DOCK_TARGETT16-
DOCK_TARGETT20-
EXACT_MASS563.095155232Da
FORMULAC25H26ClN3O6S2-
HBA6-
HBD3-
LOGP4.663400000000005-
MOL_WEIGHT564.0850000000002g/mol
QED_SCORE0.3579609141055373-
ROTATABLE_BONDS7-
TPSA132.88A^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
T08 T08 dockmulti_91311c650f2e_T08 4
native pose available
 4.617117067717318 -31.975 15 0.79 - Best pose
T04 T04 dockmulti_91311c650f2e_T04 4
native pose available
 5.269947627283404 -19.1358 14 0.74 - Best pose
T16 T16 dockmulti_91311c650f2e_T16 4
native pose available
 5.410275071202379 -17.5344 5 0.42 - Best pose
T13 T13 dockmulti_91311c650f2e_T13 4
native pose available
 6.380252896002224 -19.4716 14 0.74 - Best pose
T20 T20 dockmulti_91311c650f2e_T20 4
native pose available
 6.771596061920928 -16.3316 8 1.00 - Best pose
T15 T15 dockmulti_91311c650f2e_T15 4
native pose available
 6.951951932028049 -22.2658 10 0.77 - Best pose
T08 — T08 4 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
2185 4.617117067717318 -0.847446 -31.975 4 18 15 0.79 0.17 0.60 0.60 - no geometry warning; 11 clashes; 7 protein contact clashes; high strain Δ 26.4 Open pose
2186 5.881064510387534 -0.703871 -18.0192 3 15 12 0.63 0.17 0.20 0.20 - no geometry warning; 14 clashes; 4 protein contact clashes; high strain Δ 51.6 Open pose
2184 6.606274079851241 -0.798282 -30.089 9 16 14 0.74 0.50 0.40 0.40 - no geometry warning; 12 clashes; 12 protein contact clashes; high strain Δ 32.1 Open pose
2187 8.336275010997197 -0.860678 -32.0683 3 18 14 0.74 0.17 0.40 0.40 - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 39.2 Open pose
T04 — T04 4 poses · report dockmulti_91311c650f2e_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
1849 5.269947627283404 -0.593022 -19.1358 0 16 14 0.74 0.00 0.00 0.00 - no geometry warning; 15 clashes; 3 protein contact clashes; high strain Δ 38.4 Open pose
1848 5.64038689568785 -0.536067 -14.7344 0 16 14 0.74 0.00 0.00 0.00 - no geometry warning; 11 clashes; 7 protein contact clashes; high strain Δ 39.1 Open pose
1850 5.811189820774283 -0.605173 -17.1037 1 16 14 0.74 0.17 0.20 0.20 - no geometry warning; 11 clashes; 6 protein contact clashes; high strain Δ 48.6 Open pose
1847 6.734548808830827 -0.576622 -20.2703 1 16 14 0.74 0.00 0.00 0.00 - no geometry warning; 14 clashes; 8 protein contact clashes; high strain Δ 42.1 Open pose
T16 — T16 4 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
3813 5.410275071202379 -0.565627 -17.5344 5 13 5 0.42 - - - - no geometry warning; 12 clashes; 6 protein contact clashes; high strain Δ 35.4 Open pose
3814 8.37943660066671 -0.639685 -21.4319 4 16 8 0.67 - - - - no geometry warning; 15 clashes; 11 protein contact clashes; high strain Δ 55.3 Open pose
3812 6.839921912881695 -0.645289 -22.1086 3 18 10 0.83 - - - - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 40.2 Open pose
3811 9.065605080217004 -0.544048 -19.2946 2 14 11 0.92 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 36.6 Open pose
T13 — T13 4 poses · report dockmulti_91311c650f2e_T13
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
2446 6.380252896002224 -0.712573 -19.4716 5 21 14 0.74 0.00 0.00 0.14 - no geometry warning; 14 clashes; 6 protein contact clashes; high strain Δ 51.0 Open pose
2447 7.581570665179426 -0.731722 -25.7604 5 21 14 0.74 0.00 0.00 0.29 - no geometry warning; 14 clashes; 11 protein contact clashes; high strain Δ 46.1 Open pose
2444 15.034220722457952 -0.67161 -24.5035 9 18 16 0.84 0.56 0.71 0.71 - yes excluded; geometry warning; 11 clashes; 4 protein clashes; high strain Δ 40.6 Open pose
2445 16.194271199385128 -0.722677 -22.1279 8 19 17 0.89 0.56 0.57 0.57 - yes excluded; geometry warning; 13 clashes; 4 protein clashes; high strain Δ 56.4 Open pose
T20 — T20 4 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
2745 6.771596061920928 -0.425724 -16.3316 4 15 8 1.00 1.00 1.00 1.00 - no geometry warning; 14 clashes; 10 protein contact clashes; high strain Δ 31.3 Open pose
2744 7.099607661424406 -0.471525 -14.8193 3 11 8 1.00 0.00 0.00 0.00 - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 39.5 Open pose
2742 8.247555688058881 -0.473772 -16.378 2 15 8 1.00 0.00 0.00 0.00 - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 39.7 Open pose
2743 8.65378916224321 -0.469146 -17.7565 5 12 5 0.62 0.50 1.00 1.00 - yes excluded; geometry warning; 11 clashes; 2 protein clashes; high strain Δ 33.6 Open pose
T15 — T15 4 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
3683 6.951951932028049 -0.584715 -22.2658 6 16 10 0.77 - - - - no geometry warning; 13 clashes; 10 protein contact clashes; high strain Δ 40.6 Open pose
3682 9.950985681777848 -0.566112 -17.1046 5 15 11 0.85 - - - - yes excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 39.0 Open pose
3680 11.208725213790505 -0.568415 -19.1588 5 15 10 0.77 - - - - yes excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 48.0 Open pose
3681 11.728978368978934 -0.65572 -22.113 7 18 11 0.85 - - - - yes excluded; geometry warning; 11 clashes; 2 protein clashes; high strain Δ 48.5 Open pose

Heterocycles & Functional Groups

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Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
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Structural Profile Fingerprint

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ADMET Profile

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3D Conformer

ETKDGv3 conformer generation with UFF minimisation. Rendered with 3Dmol.js.

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