FAIRMol

MK136

ID 1334

DB fairmolThis detail page is pinned to the current database context.
Back to results Open docking pose (5)
2D structure

SMILES: Cc1c(C)c2c(c(C)c1O)CC[C@](C)(COCc1cc(-c3ccc(O)cc3)no1)O2

Formula: C24H27NO5 | MW: 409.4820000000001

LogP: 4.978560000000004 | TPSA: 84.95

HBA/HBD: 6/2 | RotB: 5

InChIKey: XOKQYOUSIOFZLE-XMMPIXPASA-N

Recognized patterns

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

Bio motif

Hydroquinone H-bond acceptor N H-bond acceptor O ×3 H-bond donor ×2 Gatekeeper aromatic ×2

Functional group

Phenol ×2 Aryl ether Ether ×2

Ring system

Benzene ×2 Isoxazole 1,2,4-Oxadiazole Chromane Chromene

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.760311-
DOCK_BASE_INTER_RANK-1.024060-
DOCK_BASE_INTER_RANK-0.958256-
DOCK_BASE_INTER_RANK-1.010800-
DOCK_BASE_INTER_RANK-0.867396-
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_COUNT13.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID7-
DOCK_FINAL_RANK3.524287-
DOCK_FINAL_RANK2.758728-
DOCK_FINAL_RANK1.848466-
DOCK_FINAL_RANK2.771997-
DOCK_FINAL_RANK3.025608-
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:ALA321-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ALA3651-
DOCK_IFP::A:ARG1001-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG2281-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP1811-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLN561-
DOCK_IFP::A:GLY1961-
DOCK_IFP::A:GLY1971-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:GLY2861-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE1991-
DOCK_IFP::A:ILE2261-
DOCK_IFP::A:ILE2851-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2271-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:LEU3341-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LYS1781-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET1831-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET3331-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET551-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1981-
DOCK_IFP::A:PHE2301-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1151-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:PRO911-
DOCK_IFP::A:PRO991-
DOCK_IFP::A:SER3641-
DOCK_IFP::A:THR1841-
DOCK_IFP::A:THR3741-
DOCK_IFP::A:THR831-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1141-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR2211-
DOCK_IFP::A:TYR571-
DOCK_IFP::A:TYR981-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL3661-
DOCK_IFP::A:VAL871-
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_MAX_CLASH_OVERLAP0.610982-
DOCK_MAX_CLASH_OVERLAP0.611819-
DOCK_MAX_CLASH_OVERLAP0.610963-
DOCK_MAX_CLASH_OVERLAP0.611827-
DOCK_MAX_CLASH_OVERLAP0.647417-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK2.737998-
DOCK_PRE_RANK2.740801-
DOCK_PRE_RANK3.497767-
DOCK_PRE_RANK1.827921-
DOCK_PRE_RANK3.002449-
DOCK_PRIMARY_POSE_ID3629-
DOCK_PRIMARY_POSE_ID2954-
DOCK_PRIMARY_POSE_ID4315-
DOCK_PRIMARY_POSE_ID11132-
DOCK_PRIMARY_POSE_ID1661-
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_IDselection_import_t05-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t03-
DOCK_REPORT_IDselection_import_t17-
DOCK_REPORT_IDselection_import_t06-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG100;A:ARG59;A:ASP54;A:GLN56;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;A:THR184;A:TYR166;A:TYR57;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG97;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO88;A:THR83;A:TYR162;A:VAL156;A:VAL87-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:LEU208;A:LEU209;A:LYS178;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:PRO99;A:TRP221;A:TYR174;A:TYR98;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ALA365;A:ARG228;A:GLY196;A:GLY197;A:GLY286;A:ILE199;A:ILE226;A:ILE285;A:LEU227;A:LEU332;A:LEU334;A:MET333;A:PHE198;A:PHE230;A:SER364;A:THR374;A:TYR221;A:VAL366-
DOCK_RESIDUE_CONTACTSA:ARG17;A:ASP181;A:GLY225;A:LEU188;A:LEU226;A:LEU229;A:MET183;A:NDP302;A:PHE113;A:PRO115;A:TYR114;A:TYR191;A:TYR194;A:VAL230;D:ARG287-
DOCK_SCAFFOLDc1ccc(-c2cc(COCC3CCc4ccccc4O3)on2)cc1-
DOCK_SCAFFOLDc1ccc(-c2cc(COCC3CCc4ccccc4O3)on2)cc1-
DOCK_SCAFFOLDc1ccc(-c2cc(COCC3CCc4ccccc4O3)on2)cc1-
DOCK_SCAFFOLDc1ccc(-c2cc(COCC3CCc4ccccc4O3)on2)cc1-
DOCK_SCAFFOLDc1ccc(-c2cc(COCC3CCc4ccccc4O3)on2)cc1-
DOCK_SCORE-23.135500-
DOCK_SCORE-26.447000-
DOCK_SCORE-11.586800-
DOCK_SCORE-24.534000-
DOCK_SCORE-25.686500-
DOCK_SCORE_INTER-28.747700-
DOCK_SCORE_INTER-22.809300-
DOCK_SCORE_INTER-30.323900-
DOCK_SCORE_INTER-30.721900-
DOCK_SCORE_INTER-26.021900-
DOCK_SCORE_INTER_KCAL-6.215227-
DOCK_SCORE_INTER_KCAL-7.337803-
DOCK_SCORE_INTER_KCAL-6.866273-
DOCK_SCORE_INTER_KCAL-5.447910-
DOCK_SCORE_INTER_KCAL-7.242742-
DOCK_SCORE_INTER_NORM-1.024060-
DOCK_SCORE_INTER_NORM-0.867396-
DOCK_SCORE_INTER_NORM-0.760311-
DOCK_SCORE_INTER_NORM-0.958256-
DOCK_SCORE_INTER_NORM-1.010800-
DOCK_SCORE_INTRA4.637410-
DOCK_SCORE_INTRA4.213730-
DOCK_SCORE_INTRA2.886410-
DOCK_SCORE_INTRA4.274900-
DOCK_SCORE_INTRA10.683200-
DOCK_SCORE_INTRA_KCAL0.689407-
DOCK_SCORE_INTRA_KCAL2.551640-
DOCK_SCORE_INTRA_KCAL1.107627-
DOCK_SCORE_INTRA_KCAL1.006433-
DOCK_SCORE_INTRA_KCAL1.021043-
DOCK_SCORE_INTRA_NORM0.140458-
DOCK_SCORE_INTRA_NORM0.142497-
DOCK_SCORE_INTRA_NORM0.096214-
DOCK_SCORE_INTRA_NORM0.154580-
DOCK_SCORE_INTRA_NORM0.356105-
DOCK_SCORE_KCAL-2.767461-
DOCK_SCORE_KCAL-6.135118-
DOCK_SCORE_KCAL-5.525822-
DOCK_SCORE_KCAL-5.859848-
DOCK_SCORE_KCAL-6.316760-
DOCK_SCORE_NORM-0.856216-
DOCK_SCORE_NORM-0.771182-
DOCK_SCORE_NORM-0.881567-
DOCK_SCORE_NORM-0.386228-
DOCK_SCORE_NORM-0.817799-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.539346-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.017978-
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_FILET07_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET05_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET17_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET03_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET06_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC24H27NO5-
DOCK_SOURCE_FORMULAC24H27NO5-
DOCK_SOURCE_FORMULAC24H27NO5-
DOCK_SOURCE_FORMULAC24H27NO5-
DOCK_SOURCE_FORMULAC24H27NO5-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_LOGP4.978560-
DOCK_SOURCE_LOGP4.978560-
DOCK_SOURCE_LOGP4.978560-
DOCK_SOURCE_LOGP4.978560-
DOCK_SOURCE_LOGP4.978560-
DOCK_SOURCE_MW409.482000-
DOCK_SOURCE_MW409.482000-
DOCK_SOURCE_MW409.482000-
DOCK_SOURCE_MW409.482000-
DOCK_SOURCE_MW409.482000-
DOCK_SOURCE_NAMEMK136-
DOCK_SOURCE_NAMEMK136-
DOCK_SOURCE_NAMEMK136-
DOCK_SOURCE_NAMEMK136-
DOCK_SOURCE_NAMEMK136-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA84.950000-
DOCK_SOURCE_TPSA84.950000-
DOCK_SOURCE_TPSA84.950000-
DOCK_SOURCE_TPSA84.950000-
DOCK_SOURCE_TPSA84.950000-
DOCK_STRAIN_DELTA14.018662-
DOCK_STRAIN_DELTA16.421306-
DOCK_STRAIN_DELTA26.093005-
DOCK_STRAIN_DELTA18.596553-
DOCK_STRAIN_DELTA21.142873-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT17-
DOCK_TARGETT05-
DOCK_TARGETT06-
DOCK_TARGETT07-
DOCK_TARGETT03-
EXACT_MASS409.18892296399997Da
FORMULAC24H27NO5-
HBA6-
HBD2-
LOGP4.978560000000004-
MOL_WEIGHT409.4820000000001g/mol
QED_SCORE0.6182822283464576-
ROTATABLE_BONDS5-
TPSA84.95A^2

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 selection_import_t07 1
native pose available
 1.8484657410477565 -26.447 16 0.84 - Best pose
T03 T03 selection_import_t03 1
native pose available
 2.7587280890065067 -25.6865 14 0.70 - Best pose
T06 T06 selection_import_t06 1
native pose available
 2.771996727510083 -11.5868 16 0.76 - Best pose
T17 T17 selection_import_t17 1
native pose available
 3.025607982132919 -23.1355 10 0.83 - Best pose
T05 T05 selection_import_t05 1
native pose available
 3.5242873499806526 -24.534 12 0.71 - Best pose
T07 — T07 1 poses · report selection_import_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
252 1.8484657410477565 -1.02406 -26.447 4 16 16 0.84 0.17 0.40 0.40 - no geometry warning; 13 clashes; 1 protein clash; 1 cofactor-context clash Open pose
T03 — T03 1 poses · report selection_import_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
306 2.7587280890065067 -1.0108 -25.6865 4 15 14 0.70 0.43 0.40 0.40 - no geometry warning; 14 clashes; 1 protein clash Open pose
T06 — T06 1 poses · report selection_import_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
243 2.771996727510083 -0.760311 -11.5868 5 19 16 0.76 0.20 0.25 0.50 - no geometry warning; 15 clashes; 1 protein clash; moderate strain Δ 26.1 Open pose
T17 — T17 1 poses · report selection_import_t17
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
289 3.025607982132919 -0.867396 -23.1355 8 18 10 0.83 1.00 1.00 1.00 - no geometry warning; 11 clashes; 2 protein clashes Open pose
T05 — T05 1 poses · report selection_import_t05
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
244 3.5242873499806526 -0.958256 -24.534 5 15 12 0.71 0.29 0.33 0.60 - no geometry warning; 11 clashes; 2 protein clashes; 2 cofactor-context clashes; moderate strain Δ 21.1 Open pose
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…