FAIRMol

MK65

ID 1328

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (16)
2D structure

SMILES: Oc1ccc(-c2noc(CCCC[C@H]3CCSS3)n2)cc1O

Formula: C15H18N2O3S2 | MW: 338.45399999999995

LogP: 4.014300000000003 | TPSA: 79.38000000000001

HBA/HBD: 7/2 | RotB: 6

InChIKey: GGKFIAVHIDDEHQ-NSHDSACASA-N

Recognized patterns

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

Bio motif

Catechol H-bond acceptor N ×2 H-bond acceptor O H-bond donor ×2 Gatekeeper aromatic

Functional group

Phenol ×2 Disulfide

Ring system

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

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.286150-
DOCK_BASE_INTER_RANK-1.465010-
DOCK_BASE_INTER_RANK-0.929730-
DOCK_BASE_INTER_RANK-1.095170-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT5.000000-
DOCK_CLASH_COUNT3.000000-
DOCK_CLASH_COUNT3.000000-
DOCK_CLASH_COUNT3.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID9-
DOCK_FINAL_RANK2.428302-
DOCK_FINAL_RANK2.862658-
DOCK_FINAL_RANK2.887560-
DOCK_FINAL_RANK3.209858-
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_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ALA961-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:ASN1931-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LYS1781-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER951-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2211-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:SER441-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL491-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.615510-
DOCK_MAX_CLASH_OVERLAP0.616586-
DOCK_MAX_CLASH_OVERLAP0.616583-
DOCK_MAX_CLASH_OVERLAP0.616618-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT4-
DOCK_PRE_RANK2.151713-
DOCK_PRE_RANK1.946093-
DOCK_PRE_RANK2.567715-
DOCK_PRE_RANK2.698334-
DOCK_PRIMARY_POSE_ID11147-
DOCK_PRIMARY_POSE_ID13662-
DOCK_PRIMARY_POSE_ID16244-
DOCK_PRIMARY_POSE_ID21500-
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_T08-
DOCK_REPORT_IDdockmulti_91311c650f2e_T09-
DOCK_REPORT_IDdockmulti_91311c650f2e_T11-
DOCK_RESIDUE_CONTACTSA:ALA96;A:ARG14;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:LYS178;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:SER207;A:SER95;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:MET213;A:NAP301;A:PHE97;A:PRO210;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:ILE45;B:MET53;B:PHE56;B:SER44;B:THR83;B:TRP47;B:VAL156;B:VAL49-
DOCK_RESIDUE_CONTACTSA:ALA40;A:ASN125;A:ASN193;A:GLN124;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE74;A:PRO223;A:VAL187;A:VAL188;A:VAL221-
DOCK_SCAFFOLDc1ccc(-c2noc(CCCCC3CCSS3)n2)cc1-
DOCK_SCAFFOLDc1ccc(-c2noc(CCCCC3CCSS3)n2)cc1-
DOCK_SCAFFOLDc1ccc(-c2noc(CCCCC3CCSS3)n2)cc1-
DOCK_SCAFFOLDc1ccc(-c2noc(CCCCC3CCSS3)n2)cc1-
DOCK_SCORE-25.807900-
DOCK_SCORE-28.294500-
DOCK_SCORE-17.566800-
DOCK_SCORE-21.656600-
DOCK_SCORE_INTER-28.295400-
DOCK_SCORE_INTER-32.230200-
DOCK_SCORE_INTER-20.454100-
DOCK_SCORE_INTER-24.093700-
DOCK_SCORE_INTER_KCAL-6.758243-
DOCK_SCORE_INTER_KCAL-7.698054-
DOCK_SCORE_INTER_KCAL-4.885380-
DOCK_SCORE_INTER_KCAL-5.754684-
DOCK_SCORE_INTER_NORM-1.286150-
DOCK_SCORE_INTER_NORM-1.465010-
DOCK_SCORE_INTER_NORM-0.929730-
DOCK_SCORE_INTER_NORM-1.095170-
DOCK_SCORE_INTRA2.487470-
DOCK_SCORE_INTRA3.935640-
DOCK_SCORE_INTRA2.870750-
DOCK_SCORE_INTRA2.437120-
DOCK_SCORE_INTRA_KCAL0.594122-
DOCK_SCORE_INTRA_KCAL0.940012-
DOCK_SCORE_INTRA_KCAL0.685667-
DOCK_SCORE_INTRA_KCAL0.582096-
DOCK_SCORE_INTRA_NORM0.113067-
DOCK_SCORE_INTRA_NORM0.178893-
DOCK_SCORE_INTRA_NORM0.130489-
DOCK_SCORE_INTRA_NORM0.110778-
DOCK_SCORE_KCAL-6.164114-
DOCK_SCORE_KCAL-6.758028-
DOCK_SCORE_KCAL-4.195760-
DOCK_SCORE_KCAL-5.172592-
DOCK_SCORE_NORM-1.173090-
DOCK_SCORE_NORM-1.286110-
DOCK_SCORE_NORM-0.798491-
DOCK_SCORE_NORM-0.984391-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.016503-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000750-
DOCK_SCORE_RESTR_NORM0.000000-
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_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_SOURCE_FILEresults_T07_top1000.sdf-
DOCK_SOURCE_FILEresults_T08_top1000.sdf-
DOCK_SOURCE_FILEresults_T09_top1000.sdf-
DOCK_SOURCE_FILEresults_T11_top1000.sdf-
DOCK_SOURCE_FORMULAC15H18N2O3S2-
DOCK_SOURCE_FORMULAC15H18N2O3S2-
DOCK_SOURCE_FORMULAC15H18N2O3S2-
DOCK_SOURCE_FORMULAC15H18N2O3S2-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS22.000000-
DOCK_SOURCE_HEAVY_ATOMS22.000000-
DOCK_SOURCE_HEAVY_ATOMS22.000000-
DOCK_SOURCE_HEAVY_ATOMS22.000000-
DOCK_SOURCE_LOGP4.014300-
DOCK_SOURCE_LOGP4.014300-
DOCK_SOURCE_LOGP4.014300-
DOCK_SOURCE_LOGP4.014300-
DOCK_SOURCE_MW338.454000-
DOCK_SOURCE_MW338.454000-
DOCK_SOURCE_MW338.454000-
DOCK_SOURCE_MW338.454000-
DOCK_SOURCE_NAMEMK65-
DOCK_SOURCE_NAMEMK65-
DOCK_SOURCE_NAMEMK65-
DOCK_SOURCE_NAMEMK65-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA79.380000-
DOCK_SOURCE_TPSA79.380000-
DOCK_SOURCE_TPSA79.380000-
DOCK_SOURCE_TPSA79.380000-
DOCK_STRAIN_DELTA16.609805-
DOCK_STRAIN_DELTA27.276085-
DOCK_STRAIN_DELTA17.330748-
DOCK_STRAIN_DELTA20.525402-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT07-
DOCK_TARGETT08-
DOCK_TARGETT09-
DOCK_TARGETT11-
EXACT_MASS338.07588443599997Da
FORMULAC15H18N2O3S2-
HBA7-
HBD2-
LOGP4.014300000000003-
MOL_WEIGHT338.45399999999995g/mol
QED_SCORE0.46771675294834175-
ROTATABLE_BONDS6-
TPSA79.38000000000001A^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 4
native pose available
 2.428301583564728 -25.8079 16 0.84 - Best pose
T08 T08 dockmulti_91311c650f2e_T08 4
native pose available
 2.862657882285701 -28.2945 13 0.68 - Best pose
T09 T09 dockmulti_91311c650f2e_T09 4
native pose available
 2.8875597911216913 -17.5668 8 0.38 - Best pose
T11 T11 dockmulti_91311c650f2e_T11 4
native pose available
 3.209858072408278 -21.6566 14 0.78 - Best 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
709 2.428301583564728 -1.28615 -25.8079 8 17 16 0.84 0.67 0.60 0.60 - no geometry warning; 5 clashes; 7 protein contact clashes; moderate strain Δ 16.6 Open pose
712 2.9662881653437343 -1.35137 -27.1477 6 14 14 0.74 0.50 0.40 0.40 - yes excluded; geometry warning; 4 clashes; 1 protein clash; high strain Δ 25.1 Open pose
711 3.4722246272024035 -1.15195 -20.6805 7 12 12 0.63 0.50 0.40 0.40 - yes excluded; geometry warning; 4 clashes; 1 protein clash; high strain Δ 22.0 Open pose
710 5.349640619638379 -1.28432 -21.1214 8 12 12 0.63 0.50 0.40 0.40 - yes excluded; geometry warning; 3 clashes; 2 protein clashes; high strain Δ 20.3 Open 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
809 2.862657882285701 -1.46501 -28.2945 8 13 13 0.68 0.17 0.20 0.60 - no geometry warning; 3 clashes; 8 protein contact clashes; high strain Δ 27.3 Open pose
810 3.223976694411096 -1.3611 -23.4229 10 13 13 0.68 0.17 0.20 0.60 - no geometry warning; 3 clashes; 10 protein contact clashes; high strain Δ 22.1 Open pose
808 4.091499979284675 -1.48592 -26.126 8 13 13 0.68 0.17 0.20 0.60 - no geometry warning; 4 clashes; 13 protein contact clashes; high strain Δ 21.1 Open pose
807 7.197939495020938 -1.28687 -26.03 5 16 15 0.79 0.33 0.40 0.40 - yes excluded; geometry warning; 4 clashes; 3 protein clashes; high strain Δ 27.9 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
1047 2.8875597911216913 -0.92973 -17.5668 5 12 8 0.38 0.00 0.00 0.00 - no geometry warning; 3 clashes; 8 protein contact clashes; moderate strain Δ 17.3 Open pose
1045 4.248139559050531 -1.21411 -23.6042 6 14 10 0.48 0.00 0.00 0.00 - yes excluded; geometry warning; 3 clashes; 1 protein clash; moderate strain Δ 19.2 Open pose
1048 5.217677319409357 -1.0922 -21.3075 6 16 11 0.52 0.00 0.00 0.17 - yes excluded; geometry warning; 3 clashes; 1 protein clash; moderate strain Δ 19.2 Open pose
1046 7.862624388908564 -1.22425 -24.6194 6 14 10 0.48 0.00 0.00 0.17 - yes excluded; geometry warning; 3 clashes; 3 protein clashes; moderate strain Δ 17.1 Open pose
T11 — T11 4 poses · report dockmulti_91311c650f2e_T11
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
984 3.209858072408278 -1.09517 -21.6566 7 17 14 0.78 0.60 0.60 0.75 - no geometry warning; 3 clashes; 9 protein contact clashes; high strain Δ 20.5 Open pose
985 5.054451581641908 -0.997149 -19.777 6 16 14 0.78 0.60 0.60 0.75 - yes excluded; geometry warning; 4 clashes; 1 protein clash; high strain Δ 20.1 Open pose
982 6.247471639250551 -1.05281 -18.9823 7 17 14 0.78 0.60 0.60 0.75 - yes excluded; geometry warning; 4 clashes; 2 protein clashes; high strain Δ 24.7 Open pose
983 6.3984681808428725 -1.00281 -18.1211 7 17 13 0.72 0.60 0.60 0.75 - yes excluded; geometry warning; 4 clashes; 2 protein clashes; high strain Δ 25.3 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

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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