FAIRMol

MK2

ID 1458

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)c1O)CC[C@@](C)(C(=O)NCCNC(=O)/C=C/c1ccc(O)c(O)c1)O2

Formula: C25H30N2O6 | MW: 454.5230000000002

LogP: 2.7581600000000015 | TPSA: 128.12

HBA/HBD: 6/5 | RotB: 6

InChIKey: AMIHNQRDTPPPEP-VQEXNLMWSA-N

Recognized patterns

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

Bio motif

Acrylamide Catechol Michael acceptor Hydroquinone Chalcone Hinge binder (C=O-NH) ×2 Hinge binder (NH-C=O) ×2 H-bond acceptor O ×3 H-bond donor ×5 Gatekeeper aromatic ×2 Michael acceptor (extended) β-Turn mimetic Metal chelator ×2

Functional group

Carbonyl ×2 Amide ×2 Secondary amine ×2 Phenol ×3 Aryl ether Enone Ether Alkene

Ring system

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

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.973172-
DOCK_BASE_INTER_RANK-0.828931-
DOCK_BASE_INTER_RANK-0.684213-
DOCK_BASE_INTER_RANK-0.709141-
DOCK_BASE_INTER_RANK-0.573071-
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_COUNT16.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID14-
DOCK_FINAL_RANK4.924375-
DOCK_FINAL_RANK5.114437-
DOCK_FINAL_RANK3.498054-
DOCK_FINAL_RANK6.003032-
DOCK_FINAL_RANK5.020154-
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:ALA671-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1541-
DOCK_IFP::A:ARG221-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ASN3271-
DOCK_IFP::A:ASN911-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3321-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:ASP881-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS3281-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLY1991-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2351-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:GLY3931-
DOCK_IFP::A:GLY851-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:HIS3331-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU251-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU3821-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET3861-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE3831-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO991-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER861-
DOCK_IFP::A:THR211-
DOCK_IFP::A:THR2851-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP921-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR3311-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:TYR981-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL3351-
DOCK_IFP::A:VAL3361-
DOCK_IFP::A:VAL881-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:SER441-
DOCK_IFP::B:SER861-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL491-
DOCK_IFP::B:VAL871-
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_OVERLAP0.616492-
DOCK_MAX_CLASH_OVERLAP0.613683-
DOCK_MAX_CLASH_OVERLAP0.616591-
DOCK_MAX_CLASH_OVERLAP0.613704-
DOCK_MAX_CLASH_OVERLAP0.616537-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT4-
DOCK_PRE_RANK3.706220-
DOCK_PRE_RANK4.081263-
DOCK_PRE_RANK2.950936-
DOCK_PRE_RANK4.972262-
DOCK_PRE_RANK4.010344-
DOCK_PRIMARY_POSE_ID11124-
DOCK_PRIMARY_POSE_ID16219-
DOCK_PRIMARY_POSE_ID26051-
DOCK_PRIMARY_POSE_ID29065-
DOCK_PRIMARY_POSE_ID37541-
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_T13-
DOCK_REPORT_IDdockmulti_91311c650f2e_T14-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:LEU208;A:LEU209;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:PRO99;A:TRP221;A:TYR174;A:TYR98;A:VAL206-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:ILE45;B:LEU94;B:MET53;B:PHE56;B:PRO88;B:SER44;B:SER86;B:THR83;B:TRP47;B:VAL156;B:VAL30;B:VAL31;B:VAL49;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ALA67;A:ARG154;A:ARG277;A:ASN327;A:ASP332;A:ASP88;A:CYS328;A:GLU274;A:GLY199;A:GLY235;A:GLY236;A:GLY276;A:GLY393;A:HIS197;A:HIS333;A:LYS69;A:SER200;A:TYR331;A:TYR389-
DOCK_RESIDUE_CONTACTSA:ARG22;A:ARG337;A:ASP243;A:ASP385;A:GLU384;A:LEU25;A:LEU339;A:LEU382;A:MET386;A:PHE383;A:THR21;A:THR285;A:VAL335;A:VAL336-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA90;A:ASN91;A:GLY214;A:GLY85;A:LYS211;A:LYS89;A:PRO187;A:PRO212;A:PRO213;A:SER86;A:TRP92;A:TYR210;A:VAL88-
DOCK_SCAFFOLDO=C(C=Cc1ccccc1)NCCNC(=O)C1CCc2ccccc2O1-
DOCK_SCAFFOLDO=C(C=Cc1ccccc1)NCCNC(=O)C1CCc2ccccc2O1-
DOCK_SCAFFOLDO=C(C=Cc1ccccc1)NCCNC(=O)C1CCc2ccccc2O1-
DOCK_SCAFFOLDO=C(C=Cc1ccccc1)NCCNC(=O)C1CCc2ccccc2O1-
DOCK_SCAFFOLDO=C(C=Cc1ccccc1)NCCNC(=O)C1CCc2ccccc2O1-
DOCK_SCORE-27.585600-
DOCK_SCORE-26.014200-
DOCK_SCORE-23.570900-
DOCK_SCORE-16.628000-
DOCK_SCORE-19.683000-
DOCK_SCORE_INTER-32.114700-
DOCK_SCORE_INTER-27.354700-
DOCK_SCORE_INTER-22.579000-
DOCK_SCORE_INTER-23.401600-
DOCK_SCORE_INTER-18.911300-
DOCK_SCORE_INTER_KCAL-7.670468-
DOCK_SCORE_INTER_KCAL-6.533561-
DOCK_SCORE_INTER_KCAL-5.392904-
DOCK_SCORE_INTER_KCAL-5.589379-
DOCK_SCORE_INTER_KCAL-4.516888-
DOCK_SCORE_INTER_NORM-0.973172-
DOCK_SCORE_INTER_NORM-0.828931-
DOCK_SCORE_INTER_NORM-0.684213-
DOCK_SCORE_INTER_NORM-0.709141-
DOCK_SCORE_INTER_NORM-0.573071-
DOCK_SCORE_INTRA4.529100-
DOCK_SCORE_INTRA1.340560-
DOCK_SCORE_INTRA-0.991874-
DOCK_SCORE_INTRA6.773670-
DOCK_SCORE_INTRA-0.771642-
DOCK_SCORE_INTRA_KCAL1.081757-
DOCK_SCORE_INTRA_KCAL0.320187-
DOCK_SCORE_INTRA_KCAL-0.236905-
DOCK_SCORE_INTRA_KCAL1.617864-
DOCK_SCORE_INTRA_KCAL-0.184304-
DOCK_SCORE_INTRA_NORM0.137245-
DOCK_SCORE_INTRA_NORM0.040623-
DOCK_SCORE_INTRA_NORM-0.030057-
DOCK_SCORE_INTRA_NORM0.205263-
DOCK_SCORE_INTRA_NORM-0.023383-
DOCK_SCORE_KCAL-6.588710-
DOCK_SCORE_KCAL-6.213388-
DOCK_SCORE_KCAL-5.629815-
DOCK_SCORE_KCAL-3.971531-
DOCK_SCORE_KCAL-4.701206-
DOCK_SCORE_NORM-0.835927-
DOCK_SCORE_NORM-0.788308-
DOCK_SCORE_NORM-0.714270-
DOCK_SCORE_NORM-0.503878-
DOCK_SCORE_NORM-0.596454-
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_T07_top1000.sdf-
DOCK_SOURCE_FILEresults_T09_top1000.sdf-
DOCK_SOURCE_FILEresults_T13_top1000.sdf-
DOCK_SOURCE_FILEresults_T14_top1000.sdf-
DOCK_SOURCE_FILEresults_T16_top1000.sdf-
DOCK_SOURCE_FORMULAC25H30N2O6-
DOCK_SOURCE_FORMULAC25H30N2O6-
DOCK_SOURCE_FORMULAC25H30N2O6-
DOCK_SOURCE_FORMULAC25H30N2O6-
DOCK_SOURCE_FORMULAC25H30N2O6-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_LOGP2.758160-
DOCK_SOURCE_LOGP2.758160-
DOCK_SOURCE_LOGP2.758160-
DOCK_SOURCE_LOGP2.758160-
DOCK_SOURCE_LOGP2.758160-
DOCK_SOURCE_MW454.523000-
DOCK_SOURCE_MW454.523000-
DOCK_SOURCE_MW454.523000-
DOCK_SOURCE_MW454.523000-
DOCK_SOURCE_MW454.523000-
DOCK_SOURCE_NAMEMK2-
DOCK_SOURCE_NAMEMK2-
DOCK_SOURCE_NAMEMK2-
DOCK_SOURCE_NAMEMK2-
DOCK_SOURCE_NAMEMK2-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA128.120000-
DOCK_SOURCE_TPSA128.120000-
DOCK_SOURCE_TPSA128.120000-
DOCK_SOURCE_TPSA128.120000-
DOCK_SOURCE_TPSA128.120000-
DOCK_STRAIN_DELTA32.302572-
DOCK_STRAIN_DELTA29.219578-
DOCK_STRAIN_DELTA21.118621-
DOCK_STRAIN_DELTA29.179494-
DOCK_STRAIN_DELTA28.830168-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT07-
DOCK_TARGETT09-
DOCK_TARGETT13-
DOCK_TARGETT14-
DOCK_TARGETT16-
EXACT_MASS454.21038667999994Da
FORMULAC25H30N2O6-
HBA6-
HBD5-
LOGP2.7581600000000015-
MOL_WEIGHT454.5230000000002g/mol
QED_SCORE0.2594247390120863-
ROTATABLE_BONDS6-
TPSA128.12A^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
T13 T13 dockmulti_91311c650f2e_T13 4
native pose available
 3.4980537613957687 -23.5709 13 0.68 - Best pose
T07 T07 dockmulti_91311c650f2e_T07 4
native pose available
 4.92437477206403 -27.5856 15 0.79 - Best pose
T16 T16 dockmulti_91311c650f2e_T16 4
native pose available
 5.0201541838578745 -19.683 7 0.58 - Best pose
T09 T09 dockmulti_91311c650f2e_T09 4
native pose available
 5.114437469287031 -26.0142 14 0.67 - Best pose
T14 T14 dockmulti_91311c650f2e_T14 4
native pose available
 6.003031949778492 -16.628 8 0.53 - Best 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
602 3.4980537613957687 -0.684213 -23.5709 8 19 13 0.68 0.33 0.43 0.43 - no geometry warning; 13 clashes; 3 protein contact clashes; high strain Δ 21.1 Open pose
603 6.826511942276714 -0.671396 -21.3504 9 18 12 0.63 0.11 0.14 0.29 - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 25.0 Open pose
601 11.716117144152117 -0.801922 -28.1702 10 22 13 0.68 0.33 0.29 0.43 - yes excluded; geometry warning; 15 clashes; 3 protein clashes; moderate strain Δ 17.7 Open pose
600 13.680140018305867 -0.732487 -22.034 11 22 14 0.74 0.33 0.57 0.71 - yes excluded; geometry warning; 14 clashes; 5 protein clashes; high strain Δ 20.6 Open pose
T07 — T07 4 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
686 4.92437477206403 -0.973172 -27.5856 4 15 15 0.79 0.33 0.20 0.20 - no geometry warning; 16 clashes; 4 protein contact clashes; high strain Δ 32.3 Open pose
685 5.216394513217241 -0.882698 -28.1892 3 15 14 0.74 0.17 0.40 0.40 - no geometry warning; 14 clashes; 6 protein contact clashes; high strain Δ 32.9 Open pose
687 9.121379438290813 -0.833537 -25.8139 4 17 15 0.79 0.33 0.20 0.20 - yes excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 27.0 Open pose
684 10.101187914860692 -1.02348 -27.0051 6 16 13 0.68 0.33 0.20 0.20 - yes excluded; geometry warning; 15 clashes; 3 protein clashes; high strain Δ 33.1 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
2900 5.0201541838578745 -0.573071 -19.683 7 14 7 0.58 - - - - no geometry warning; 13 clashes; 6 protein contact clashes; high strain Δ 28.8 Open pose
2901 6.644118692637061 -0.499245 -16.8783 6 14 7 0.58 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 23.1 Open pose
2898 7.77401337863153 -0.68783 -19.4084 9 20 11 0.92 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 21.0 Open pose
2899 9.02547777402997 -0.737114 -16.4763 7 18 10 0.83 - - - - yes excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 26.4 Open pose
T09 — T09 4 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
1022 5.114437469287031 -0.828931 -26.0142 6 18 14 0.67 0.14 0.17 0.17 - no geometry warning; 16 clashes; 5 protein contact clashes; high strain Δ 29.2 Open pose
1024 6.510680163617971 -0.749251 -21.643 6 18 15 0.71 0.29 0.33 0.33 - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 35.4 Open pose
1023 7.163305648661847 -0.768911 -16.4742 6 17 14 0.67 0.29 0.33 0.33 - yes excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 25.2 Open pose
1025 7.976348063144693 -0.696183 -19.5289 7 14 11 0.52 0.43 0.33 0.33 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 28.4 Open pose
T14 — T14 4 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
1044 6.003031949778492 -0.709141 -16.628 8 14 8 0.53 0.33 0.40 0.40 - no geometry warning; 15 clashes; 8 protein contact clashes; high strain Δ 29.2 Open pose
1047 6.610661532767928 -0.588855 -16.7661 7 13 8 0.53 0.17 0.40 0.60 - no geometry warning; 16 clashes; 10 protein contact clashes; high strain Δ 27.9 Open pose
1046 8.158597442904012 -0.604681 -15.966 6 13 8 0.53 0.00 0.20 0.20 - yes excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 38.1 Open pose
1045 10.625349900521783 -0.605207 -15.0878 10 16 9 0.60 0.00 0.40 0.40 - yes excluded; geometry warning; 16 clashes; 2 protein clashes; high strain Δ 32.7 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

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