FAIRMol

MK21

ID 623

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (20)
2D structure

SMILES: Cc1c(C)c2c(c(C[NH+]3CCN(Cc4ccc(NS(C)(=O)=O)cc4)CC3)c1O)CCC(C)(C)O2

Formula: C26H38N3O4S+ | MW: 488.67400000000026

LogP: 2.3848399999999996 | TPSA: 83.31000000000002

HBA/HBD: 5/3 | RotB: 6

InChIKey: DQIARCPMWWIAFI-UHFFFAOYSA-O

Recognized patterns

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

Bio motif

Hydroquinone Sulfonamide bioisostere H-bond acceptor N H-bond acceptor O ×3 H-bond donor ×3 Gatekeeper aromatic ×2 P-gp efflux flag

Functional group

Phenol Tertiary amine Sulfonamide Aryl ether Ether

Ring system

Benzene ×2 Piperazine Chromane Chromene Hexahydropyrimidine Tetrahydropyrimidine
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.769265-
DOCK_BASE_INTER_RANK-0.728687-
DOCK_BASE_INTER_RANK-0.632762-
DOCK_BASE_INTER_RANK-0.580291-
DOCK_BASE_INTER_RANK-0.498922-
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_COUNT16.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID16-
DOCK_FINAL_RANK5.115559-
DOCK_FINAL_RANK4.698751-
DOCK_FINAL_RANK5.901425-
DOCK_FINAL_RANK5.166152-
DOCK_FINAL_RANK6.576783-
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:ALA2091-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ALA771-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG221-
DOCK_IFP::A:ARG3421-
DOCK_IFP::A:ARG741-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN581-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:GLN3411-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU3431-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:GLY851-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:ILE1061-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU251-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU3501-
DOCK_IFP::A:LEU3721-
DOCK_IFP::A:LEU3821-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET701-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE831-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO3401-
DOCK_IFP::A:PRO3441-
DOCK_IFP::A:PRO3731-
DOCK_IFP::A:PRO501-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER761-
DOCK_IFP::A:SER861-
DOCK_IFP::A:THR1801-
DOCK_IFP::A:THR211-
DOCK_IFP::A:THR2851-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR541-
DOCK_IFP::A:THR831-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR3701-
DOCK_IFP::A:TYR3711-
DOCK_IFP::A:TYR971-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL581-
DOCK_IFP::A:VAL871-
DOCK_IFP::A:VAL881-
DOCK_IFP::B:ARG1161-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY751-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE761-
DOCK_IFP::B:MET781-
DOCK_IFP::B:SER741-
DOCK_IFP::B:TYR491-
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_OVERLAP0.612626-
DOCK_MAX_CLASH_OVERLAP0.614419-
DOCK_MAX_CLASH_OVERLAP0.620141-
DOCK_MAX_CLASH_OVERLAP0.620179-
DOCK_MAX_CLASH_OVERLAP0.614359-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT2-
DOCK_PRE_RANK4.066292-
DOCK_PRE_RANK3.840605-
DOCK_PRE_RANK4.516362-
DOCK_PRE_RANK4.017608-
DOCK_PRE_RANK5.436350-
DOCK_PRIMARY_POSE_ID5448-
DOCK_PRIMARY_POSE_ID23747-
DOCK_PRIMARY_POSE_ID29093-
DOCK_PRIMARY_POSE_ID37563-
DOCK_PRIMARY_POSE_ID43340-
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_T03-
DOCK_REPORT_IDdockmulti_91311c650f2e_T12-
DOCK_REPORT_IDdockmulti_91311c650f2e_T14-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
DOCK_REPORT_IDdockmulti_91311c650f2e_T18-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ASN58;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO50;A:THR180;A:THR54;A:THR83;A:VAL156;A:VAL30;A:VAL31;A:VAL87-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ASN106;A:HIS105;A:MET101;A:TYR97;B:ARG116;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:GLY75;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:MET78;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSA:ARG22;A:ARG342;A:GLN341;A:GLU343;A:GLU384;A:LEU25;A:LEU339;A:LEU350;A:LEU372;A:LEU382;A:PRO340;A:PRO344;A:PRO373;A:THR21;A:THR285;A:TYR370;A:TYR371-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA77;A:ALA90;A:ARG74;A:GLY85;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PHE83;A:PRO212;A:PRO213;A:SER76;A:SER86;A:TYR210;A:VAL88-
DOCK_RESIDUE_CONTACTSA:CYS52;A:GLU18;A:GLY13;A:GLY49;A:ILE106;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53;A:VAL58-
DOCK_SCAFFOLDc1ccc(CN2CC[NH+](Cc3cccc4c3CCCO4)CC2)cc1-
DOCK_SCAFFOLDc1ccc(C[NH+]2CCN(Cc3cccc4c3CCCO4)CC2)cc1-
DOCK_SCAFFOLDc1ccc(C[NH+]2CCN(Cc3cccc4c3CCCO4)CC2)cc1-
DOCK_SCAFFOLDc1ccc(C[NH+]2CCN(Cc3cccc4c3CCCO4)CC2)cc1-
DOCK_SCAFFOLDc1ccc(C[NH+]2CCN(Cc3cccc4c3CCCO4)CC2)cc1-
DOCK_SCORE-24.350300-
DOCK_SCORE-23.679200-
DOCK_SCORE-20.792700-
DOCK_SCORE-18.991200-
DOCK_SCORE-15.114100-
DOCK_SCORE_INTER-26.155000-
DOCK_SCORE_INTER-24.775400-
DOCK_SCORE_INTER-21.513900-
DOCK_SCORE_INTER-19.729900-
DOCK_SCORE_INTER-16.963400-
DOCK_SCORE_INTER_KCAL-6.247017-
DOCK_SCORE_INTER_KCAL-5.917505-
DOCK_SCORE_INTER_KCAL-5.138509-
DOCK_SCORE_INTER_KCAL-4.712408-
DOCK_SCORE_INTER_KCAL-4.051640-
DOCK_SCORE_INTER_NORM-0.769265-
DOCK_SCORE_INTER_NORM-0.728687-
DOCK_SCORE_INTER_NORM-0.632762-
DOCK_SCORE_INTER_NORM-0.580291-
DOCK_SCORE_INTER_NORM-0.498922-
DOCK_SCORE_INTRA1.804680-
DOCK_SCORE_INTRA1.096130-
DOCK_SCORE_INTRA0.721251-
DOCK_SCORE_INTRA0.738649-
DOCK_SCORE_INTRA1.849300-
DOCK_SCORE_INTRA_KCAL0.431041-
DOCK_SCORE_INTRA_KCAL0.261806-
DOCK_SCORE_INTRA_KCAL0.172268-
DOCK_SCORE_INTRA_KCAL0.176423-
DOCK_SCORE_INTRA_KCAL0.441698-
DOCK_SCORE_INTRA_NORM0.053079-
DOCK_SCORE_INTRA_NORM0.032239-
DOCK_SCORE_INTRA_NORM0.021213-
DOCK_SCORE_INTRA_NORM0.021725-
DOCK_SCORE_INTRA_NORM0.054391-
DOCK_SCORE_KCAL-5.815972-
DOCK_SCORE_KCAL-5.655682-
DOCK_SCORE_KCAL-4.966253-
DOCK_SCORE_KCAL-4.535972-
DOCK_SCORE_KCAL-3.609942-
DOCK_SCORE_NORM-0.716187-
DOCK_SCORE_NORM-0.696448-
DOCK_SCORE_NORM-0.611549-
DOCK_SCORE_NORM-0.558566-
DOCK_SCORE_NORM-0.444531-
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_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_T03_top1000.sdf-
DOCK_SOURCE_FILEresults_T12_top1000.sdf-
DOCK_SOURCE_FILEresults_T14_top1000.sdf-
DOCK_SOURCE_FILEresults_T16_top1000.sdf-
DOCK_SOURCE_FILEresults_T18_top1000.sdf-
DOCK_SOURCE_FORMULAC26H38N3O4S+-
DOCK_SOURCE_FORMULAC26H38N3O4S+-
DOCK_SOURCE_FORMULAC26H38N3O4S+-
DOCK_SOURCE_FORMULAC26H38N3O4S+-
DOCK_SOURCE_FORMULAC26H38N3O4S+-
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_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_LOGP2.384840-
DOCK_SOURCE_LOGP2.384840-
DOCK_SOURCE_LOGP2.384840-
DOCK_SOURCE_LOGP2.384840-
DOCK_SOURCE_LOGP2.384840-
DOCK_SOURCE_MW488.674000-
DOCK_SOURCE_MW488.674000-
DOCK_SOURCE_MW488.674000-
DOCK_SOURCE_MW488.674000-
DOCK_SOURCE_MW488.674000-
DOCK_SOURCE_NAMEMK21-
DOCK_SOURCE_NAMEMK21-
DOCK_SOURCE_NAMEMK21-
DOCK_SOURCE_NAMEMK21-
DOCK_SOURCE_NAMEMK21-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA83.310000-
DOCK_SOURCE_TPSA83.310000-
DOCK_SOURCE_TPSA83.310000-
DOCK_SOURCE_TPSA83.310000-
DOCK_SOURCE_TPSA83.310000-
DOCK_STRAIN_DELTA29.487771-
DOCK_STRAIN_DELTA26.302426-
DOCK_STRAIN_DELTA35.084375-
DOCK_STRAIN_DELTA31.142397-
DOCK_STRAIN_DELTA31.007219-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT03-
DOCK_TARGETT12-
DOCK_TARGETT14-
DOCK_TARGETT16-
DOCK_TARGETT18-
EXACT_MASS488.2577541160899Da
FORMULAC26H38N3O4S+-
HBA5-
HBD3-
LOGP2.3848399999999996-
MOL_WEIGHT488.67400000000026g/mol
QED_SCORE0.5816863626787311-
ROTATABLE_BONDS6-
TPSA83.31000000000002A^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
T12 T12 dockmulti_91311c650f2e_T12 4
native pose available
 4.698750806825013 -23.6792 14 0.88 - Best pose
T03 T03 dockmulti_91311c650f2e_T03 2
native pose available
 5.115558746971648 -24.3503 16 0.80 - Best pose
T16 T16 dockmulti_91311c650f2e_T16 6
native pose available
 5.166151796112486 -18.9912 11 0.92 - Best pose
T14 T14 dockmulti_91311c650f2e_T14 6
native pose available
 5.901424933283021 -20.7927 9 0.60 - Best pose
T18 T18 dockmulti_91311c650f2e_T18 2
native pose available
 6.576783161576039 -15.1141 10 0.77 - Best pose
T12 — T12 4 poses · report dockmulti_91311c650f2e_T12
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
804 4.698750806825013 -0.728687 -23.6792 8 18 14 0.88 0.25 0.40 0.50 - no geometry warning; 15 clashes; 4 protein contact clashes; high strain Δ 26.3 Open pose
806 8.367830593164323 -0.688128 -19.8948 9 17 14 0.88 0.25 0.30 0.40 - no geometry warning; 16 clashes; 11 protein contact clashes; high strain Δ 51.4 Open pose
803 7.529535868918771 -0.734062 -20.7551 9 19 16 1.00 0.33 0.40 0.50 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 32.8 Open pose
805 9.204133832824493 -0.910439 -24.7912 13 17 15 0.94 0.50 0.60 0.60 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 39.6 Open pose
T03 — T03 2 poses · report dockmulti_91311c650f2e_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
2130 5.115558746971648 -0.769265 -24.3503 2 18 16 0.80 0.00 0.00 0.00 - no geometry warning; 16 clashes; 5 protein contact clashes; high strain Δ 29.5 Open pose
2131 8.285163220641225 -0.790782 -24.7584 3 14 13 0.65 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 33.7 Open pose
T16 — T16 6 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
2922 5.166151796112486 -0.580291 -18.9912 4 16 11 0.92 - - - - no geometry warning; 14 clashes; 5 protein contact clashes; high strain Δ 31.1 Open pose
2921 6.720197609011943 -0.777885 -25.0506 4 18 7 0.58 - - - - no geometry warning; 14 clashes; 10 protein contact clashes; high strain Δ 36.2 Open pose
2923 6.756572032207131 -0.574614 -15.6519 1 14 9 0.75 - - - - no geometry warning; 17 clashes; 5 protein contact clashes; high strain Δ 48.2 Open pose
2925 6.379744825863821 -0.782028 -25.3532 5 17 7 0.58 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 36.7 Open pose
2920 9.14980645339217 -0.675625 -22.1813 3 16 8 0.67 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 39.5 Open pose
2924 9.742701659770987 -0.744163 -20.6681 3 14 9 0.75 - - - - yes excluded; geometry warning; 16 clashes; 2 protein clashes; high strain Δ 40.7 Open pose
T14 — T14 6 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
1072 5.901424933283021 -0.632762 -20.7927 4 17 9 0.60 0.33 0.40 0.40 - no geometry warning; 15 clashes; 7 protein contact clashes; high strain Δ 35.1 Open pose
1074 9.024504968163807 -0.765126 -25.2273 6 14 9 0.60 0.33 0.40 0.40 - no geometry warning; 14 clashes; 16 protein contact clashes; high strain Δ 47.1 Open pose
1073 9.302495416278923 -0.626145 -22.7031 8 14 8 0.53 0.00 0.20 0.20 - yes excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 28.6 Open pose
1075 10.633832423620813 -0.7134 -22.7123 6 12 9 0.60 0.33 0.40 0.40 - yes excluded; geometry warning; 15 clashes; 2 protein clashes; high strain Δ 49.9 Open pose
1070 10.884464645666295 -0.754019 -25.5115 7 14 9 0.60 0.33 0.40 0.40 - yes excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 39.7 Open pose
1071 13.22170472102836 -0.573657 -16.943 8 12 6 0.40 0.33 0.40 0.40 - yes excluded; geometry warning; 15 clashes; 4 protein clashes; high strain Δ 38.4 Open pose
T18 — T18 2 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
1253 6.576783161576039 -0.498922 -15.1141 3 15 10 0.77 - - - - no geometry warning; 17 clashes; 8 protein contact clashes; high strain Δ 31.0 Open pose
1254 8.2871329434483 -0.6785 -19.7342 5 13 8 0.62 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 54.6 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.