FAIRMol

Z49724509

ID 1121

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (36)
2D structure

SMILES: Cc1cc(SCC(=O)N/N=C/c2ccc(O)cc2O)c(C)cc1Br

Formula: C17H17BrN2O3S | MW: 409.30500000000006

LogP: 3.719540000000003 | TPSA: 81.91999999999999

HBA/HBD: 5/3 | RotB: 5

InChIKey: HTAJPXVWRNSSQT-UFWORHAWSA-N

Recognized patterns

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

Bio motif

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

Functional group

Carbonyl Amide Phenol ×2 Bromine Sulfide Imine

Ring system

Benzene ×2
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.930798-
DOCK_BASE_INTER_RANK-1.193820-
DOCK_BASE_INTER_RANK-1.161500-
DOCK_BASE_INTER_RANK-0.730958-
DOCK_BASE_INTER_RANK-0.734472-
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_COUNT8.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT9.000000-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID16-
DOCK_EXPERIMENT_ID18-
DOCK_FINAL_RANK3.834823-
DOCK_FINAL_RANK2.430143-
DOCK_FINAL_RANK4.500217-
DOCK_FINAL_RANK3.305178-
DOCK_FINAL_RANK2.840069-
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_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:ALA341-
DOCK_IFP::A:ALA961-
DOCK_IFP::A:ARG1001-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASP131-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS4691-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY4591-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:GLY751-
DOCK_IFP::A:GLY771-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS4611-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:ILE761-
DOCK_IFP::A:LEU1361-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET551-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO911-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:SER4701-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR1841-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR741-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL531-
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_OVERLAP0.725700-
DOCK_MAX_CLASH_OVERLAP0.622700-
DOCK_MAX_CLASH_OVERLAP0.620208-
DOCK_MAX_CLASH_OVERLAP0.619116-
DOCK_MAX_CLASH_OVERLAP0.620183-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT10-
DOCK_POSE_COUNT10-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT6-
DOCK_PRE_RANK3.438038-
DOCK_PRE_RANK2.088001-
DOCK_PRE_RANK3.640888-
DOCK_PRE_RANK2.401509-
DOCK_PRE_RANK2.840069-
DOCK_PRIMARY_POSE_ID9749-
DOCK_PRIMARY_POSE_ID11645-
DOCK_PRIMARY_POSE_ID19369-
DOCK_PRIMARY_POSE_ID43995-
DOCK_PRIMARY_POSE_ID48918-
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_T06-
DOCK_REPORT_IDdockmulti_91311c650f2e_T07-
DOCK_REPORT_IDdockmulti_91311c650f2e_T10-
DOCK_REPORT_IDdockmulti_91311c650f2e_T18-
DOCK_REPORT_IDdockmulti_91311c650f2e_T20-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG100;A:ARG59;A:ASP54;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;A:THR184;A:TYR166;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:ALA96;A:ARG14;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:MET213;A:NAP301;A:PHE97;A:PRO210;A:SER207;A:SER95;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:ASP13;A:CYS72;A:GLY73;A:GLY75;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:ILE76;A:LEU136;A:THR74;A:TYR49-
DOCK_RESIDUE_CONTACTSA:CYS52;A:GLU18;A:GLY13;A:GLY49;A:ILE339;A:LEU17;A:MET113;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53-
DOCK_RESIDUE_CONTACTSA:CYS469;A:GLU466;A:GLU467;A:GLY459;A:HIS461;A:PHE396;A:SER394;A:SER395;A:SER470-
DOCK_SCAFFOLDO=C(CSc1ccccc1)NN=Cc1ccccc1-
DOCK_SCAFFOLDO=C(CSc1ccccc1)NN=Cc1ccccc1-
DOCK_SCAFFOLDO=C(CSc1ccccc1)NN=Cc1ccccc1-
DOCK_SCAFFOLDC(CSc1ccccc1)=NN=Cc1ccccc1-
DOCK_SCAFFOLDO=C(CSc1ccccc1)NN=Cc1ccccc1-
DOCK_SCORE-19.489700-
DOCK_SCORE-30.186700-
DOCK_SCORE-23.995600-
DOCK_SCORE-19.358900-
DOCK_SCORE-17.963900-
DOCK_SCORE_INTER-22.339200-
DOCK_SCORE_INTER-28.651700-
DOCK_SCORE_INTER-27.876100-
DOCK_SCORE_INTER-17.543000-
DOCK_SCORE_INTER-17.627300-
DOCK_SCORE_INTER_KCAL-5.335629-
DOCK_SCORE_INTER_KCAL-6.843344-
DOCK_SCORE_INTER_KCAL-6.658095-
DOCK_SCORE_INTER_KCAL-4.190075-
DOCK_SCORE_INTER_KCAL-4.210210-
DOCK_SCORE_INTER_NORM-0.930798-
DOCK_SCORE_INTER_NORM-1.193820-
DOCK_SCORE_INTER_NORM-1.161500-
DOCK_SCORE_INTER_NORM-0.730958-
DOCK_SCORE_INTER_NORM-0.734472-
DOCK_SCORE_INTRA2.321700-
DOCK_SCORE_INTRA-1.535020-
DOCK_SCORE_INTRA3.880480-
DOCK_SCORE_INTRA-1.815850-
DOCK_SCORE_INTRA-0.336575-
DOCK_SCORE_INTRA_KCAL0.554529-
DOCK_SCORE_INTRA_KCAL-0.366633-
DOCK_SCORE_INTRA_KCAL0.926837-
DOCK_SCORE_INTRA_KCAL-0.433709-
DOCK_SCORE_INTRA_KCAL-0.080390-
DOCK_SCORE_INTRA_NORM0.096737-
DOCK_SCORE_INTRA_NORM-0.063959-
DOCK_SCORE_INTRA_NORM0.161687-
DOCK_SCORE_INTRA_NORM-0.075661-
DOCK_SCORE_INTRA_NORM-0.014024-
DOCK_SCORE_KCAL-4.655037-
DOCK_SCORE_KCAL-7.209973-
DOCK_SCORE_KCAL-5.731253-
DOCK_SCORE_KCAL-4.623796-
DOCK_SCORE_KCAL-4.290606-
DOCK_SCORE_NORM-0.812071-
DOCK_SCORE_NORM-1.257780-
DOCK_SCORE_NORM-0.999817-
DOCK_SCORE_NORM-0.806619-
DOCK_SCORE_NORM-0.748496-
DOCK_SCORE_RESTR0.527766-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.021990-
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_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_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_T06_top1000.sdf-
DOCK_SOURCE_FILEresults_T07_top1000.sdf-
DOCK_SOURCE_FILEresults_T10_top1000.sdf-
DOCK_SOURCE_FILEresults_T18_top1000.sdf-
DOCK_SOURCE_FILEresults_T20_top1000.sdf-
DOCK_SOURCE_FORMULAC17H17BrN2O3S-
DOCK_SOURCE_FORMULAC17H17BrN2O3S-
DOCK_SOURCE_FORMULAC17H17BrN2O3S-
DOCK_SOURCE_FORMULAC17H17BrN2O3S-
DOCK_SOURCE_FORMULAC17H17BrN2O3S-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_LOGP3.719540-
DOCK_SOURCE_LOGP3.719540-
DOCK_SOURCE_LOGP3.719540-
DOCK_SOURCE_LOGP4.559840-
DOCK_SOURCE_LOGP3.719540-
DOCK_SOURCE_MW409.305000-
DOCK_SOURCE_MW409.305000-
DOCK_SOURCE_MW409.305000-
DOCK_SOURCE_MW409.305000-
DOCK_SOURCE_MW409.305000-
DOCK_SOURCE_NAMEZ49724509-
DOCK_SOURCE_NAMEZ49724509-
DOCK_SOURCE_NAMEZ49724509-
DOCK_SOURCE_NAMEZ49724509-
DOCK_SOURCE_NAMEZ49724509-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_TPSA81.920000-
DOCK_SOURCE_TPSA81.920000-
DOCK_SOURCE_TPSA81.920000-
DOCK_SOURCE_TPSA85.410000-
DOCK_SOURCE_TPSA81.920000-
DOCK_STRAIN_DELTA18.613084-
DOCK_STRAIN_DELTA17.702361-
DOCK_STRAIN_DELTA26.322165-
DOCK_STRAIN_DELTA27.061149-
DOCK_STRAIN_DELTA10.383372-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_TARGETT06-
DOCK_TARGETT07-
DOCK_TARGETT10-
DOCK_TARGETT18-
DOCK_TARGETT20-
EXACT_MASS408.014325504Da
FORMULAC17H17BrN2O3S-
HBA5-
HBD3-
LOGP3.719540000000003-
MOL_WEIGHT409.30500000000006g/mol
QED_SCORE0.39952146006114453-
ROTATABLE_BONDS5-
TPSA81.91999999999999A^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
T07 T07 dockmulti_91311c650f2e_T07 10
native pose available
 2.430143154907441 -30.1867 14 0.74 - Best pose
T20 T20 dockmulti_91311c650f2e_T20 6
native pose available
 2.8400690927329624 -17.9639 4 0.50 - Best pose
T18 T18 dockmulti_91311c650f2e_T18 4
native pose available
 3.305177520629858 -19.3589 7 0.54 - Best pose
T06 T06 dockmulti_91311c650f2e_T06 6
native pose available
 3.8348229988696003 -19.4897 15 0.71 - Best pose
T10 T10 dockmulti_91311c650f2e_T10 10
native pose available
 4.5002173945509965 -23.9956 16 0.94 - Best 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
1207 2.430143154907441 -1.19382 -30.1867 6 15 14 0.74 0.67 0.60 0.60 - no geometry warning; 8 clashes; 5 protein contact clashes; moderate strain Δ 17.7 Open pose
1201 2.4590174680979047 -1.26453 -31.8913 6 16 15 0.79 0.67 0.60 0.60 - no geometry warning; 8 clashes; 4 protein contact clashes; high strain Δ 22.4 Open pose
1205 6.75309589925006 -1.18499 -32.4258 3 17 13 0.68 0.00 0.00 0.00 - yes excluded; geometry warning; 8 clashes; 2 protein clashes; moderate strain Δ 18.0 Open pose
1210 7.445536821069086 -1.11972 -27.0097 8 13 13 0.68 0.67 0.60 0.60 - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 37.2 Open pose
1204 8.390141378325266 -1.26016 -31.1285 9 13 13 0.68 0.67 0.60 0.60 - yes excluded; geometry warning; 10 clashes; 3 protein clashes; high strain Δ 33.2 Open pose
1202 10.037222800942548 -1.39302 -32.2253 6 19 14 0.74 0.67 0.60 0.60 - yes excluded; geometry warning; 9 clashes; 3 protein clashes; high strain Δ 28.5 Open pose
1208 10.07271766611601 -1.23696 -30.1909 7 18 13 0.68 0.67 0.60 0.60 - yes excluded; geometry warning; 9 clashes; 3 protein clashes; high strain Δ 29.6 Open pose
1209 10.204050037001787 -1.22425 -29.639 4 17 13 0.68 0.00 0.00 0.00 - yes excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 38.3 Open pose
1206 10.367610776310922 -1.33226 -33.1999 7 18 13 0.68 0.67 0.60 0.60 - yes excluded; geometry warning; 9 clashes; 3 protein clashes; high strain Δ 28.2 Open pose
1203 11.367536281309768 -1.31659 -30.4671 3 19 14 0.74 0.00 0.00 0.00 - yes excluded; geometry warning; 9 clashes; 3 protein clashes; high strain Δ 41.7 Open pose
T20 — T20 6 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
1953 2.8400690927329624 -0.734472 -17.9639 5 9 4 0.50 1.00 1.00 1.00 - no geometry warning; 8 clashes; 5 protein contact clashes Open pose
1958 3.6394876868458246 -0.763068 -17.911 6 10 7 0.88 0.00 0.00 0.00 - no geometry warning; 9 clashes; 4 protein contact clashes; high strain Δ 28.7 Open pose
1955 3.6761661205884892 -0.55105 -11.9604 6 12 6 0.75 0.00 0.00 0.00 - no geometry warning; 7 clashes; 5 protein contact clashes; high strain Δ 28.3 Open pose
1954 4.503117859188464 -0.728145 -16.7015 6 12 8 1.00 0.00 0.00 0.00 - no geometry warning; 10 clashes; 5 protein contact clashes; high strain Δ 32.5 Open pose
1957 5.074169882563248 -0.815124 -17.3361 7 11 6 0.75 0.50 1.00 1.00 - yes excluded; geometry warning; 7 clashes; 1 protein clash; moderate strain Δ 18.5 Open pose
1956 5.751487436525558 -0.657139 -16.3227 5 9 6 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 29.6 Open pose
T18 — T18 4 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
1908 3.305177520629858 -0.730958 -19.3589 5 12 7 0.54 - - - - no geometry warning; 8 clashes; 4 protein contact clashes; high strain Δ 27.1 Open pose
1911 5.850036536798715 -0.950209 -26.6197 7 13 7 0.54 - - - - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 36.2 Open pose
1909 7.22878133022391 -0.920036 -23.2283 6 13 7 0.54 - - - - yes excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 33.6 Open pose
1910 7.878953770499661 -0.667251 -16.9474 7 14 8 0.62 - - - - yes excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 32.3 Open pose
T06 — T06 6 poses · report dockmulti_91311c650f2e_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
1170 3.8348229988696003 -0.930798 -19.4897 0 17 15 0.71 0.00 0.00 0.00 - no geometry warning; 11 clashes; 6 protein contact clashes; moderate strain Δ 18.6 Open pose
1172 6.386292556677911 -0.944628 -20.0632 1 17 14 0.67 0.00 0.00 0.00 - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 30.0 Open pose
1168 6.664891527018511 -0.975766 -17.9682 1 17 14 0.67 0.00 0.00 0.00 - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 35.7 Open pose
1171 6.941663920851766 -0.956894 -24.0835 2 17 14 0.67 0.00 0.00 0.00 - yes excluded; geometry warning; 8 clashes; 2 protein clashes; moderate strain Δ 19.7 Open pose
1169 8.027539752005387 -0.990568 -25.18 3 16 13 0.62 0.00 0.00 0.00 - yes excluded; geometry warning; 9 clashes; 3 protein clashes; moderate strain Δ 14.5 Open pose
1173 8.52512299003625 -0.761459 -19.3834 2 20 17 0.81 0.00 0.00 0.00 - yes excluded; geometry warning; 9 clashes; 2 protein clashes; moderate strain Δ 18.5 Open pose
T10 — T10 10 poses · report dockmulti_91311c650f2e_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
1563 4.5002173945509965 -1.1615 -23.9956 13 17 16 0.94 0.46 0.45 0.73 - no geometry warning; 7 clashes; 10 protein contact clashes; high strain Δ 26.3 Open pose
1567 5.4202018677778625 -0.888389 -15.7861 9 13 12 0.71 0.54 0.45 0.55 - yes excluded; geometry warning; 12 clashes; 1 protein clash; moderate strain Δ 17.9 Open pose
1565 5.4519267318111595 -1.45598 -31.2552 12 16 16 0.94 0.46 0.45 0.64 - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 32.8 Open pose
1570 6.471207934876456 -1.05511 -25.0177 8 19 17 1.00 0.31 0.36 0.45 - yes excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 20.3 Open pose
1568 6.531054243391047 -0.854058 -19.9371 6 17 15 0.88 0.23 0.27 0.36 - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 23.6 Open pose
1564 6.629182736230375 -1.15211 -25.1158 10 17 17 1.00 0.46 0.45 0.55 - yes excluded; geometry warning; 8 clashes; 1 protein clash; moderate strain Δ 19.8 Open pose
1569 7.248502876011524 -1.04523 -23.6535 9 15 14 0.82 0.31 0.36 0.45 - yes excluded; geometry warning; 8 clashes; 2 protein clashes; moderate strain Δ 19.3 Open pose
1566 8.297213516026027 -1.06485 -24.7992 7 19 17 1.00 0.23 0.27 0.36 - yes excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 35.2 Open pose
1571 10.768799511203035 -1.08542 -22.8271 11 14 13 0.76 0.62 0.55 0.55 - yes excluded; geometry warning; 11 clashes; 3 protein clashes; high strain Δ 39.3 Open pose
1572 11.085712337405427 -0.940268 -25.9868 8 16 12 0.71 0.54 0.55 0.55 - yes excluded; geometry warning; 9 clashes; 4 protein clashes; high strain Δ 26.7 Open pose

Heterocycles & Functional Groups

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