FAIRMol

TC342

ID 1492

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (18)
2D structure

SMILES: Cc1c(C)c(-c2cccc(O)c2)c(C)c2c1O[C@@](C)(COCc1cn(CCc3ccc(O)c(O)c3)nn1)CN2

Formula: C30H34N4O5 | MW: 530.6250000000003

LogP: 5.009660000000006 | TPSA: 121.89

HBA/HBD: 8/4 | RotB: 8

InChIKey: WTSSULVHHGPYHZ-SSEXGKCCSA-N

Recognized patterns

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

Bio motif

Catechol Biphenyl H-bond acceptor N ×3 H-bond acceptor O ×2 H-bond donor ×4 Gatekeeper aromatic ×3 Ionizable base

Functional group

Secondary amine Phenol ×3 Aryl ether Ether ×2

Ring system

Benzene ×3 Benzomorpholine
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.725425-
DOCK_BASE_INTER_RANK-0.583064-
DOCK_BASE_INTER_RANK-0.610397-
DOCK_BASE_INTER_RANK-0.573085-
DOCK_BASE_INTER_RANK-0.591318-
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_COUNT19.000000-
DOCK_CLASH_COUNT19.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID16-
DOCK_FINAL_RANK5.733799-
DOCK_FINAL_RANK5.898757-
DOCK_FINAL_RANK6.800937-
DOCK_FINAL_RANK5.586768-
DOCK_FINAL_RANK5.808693-
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:ALA771-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG221-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ARG741-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:ASP841-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLN2201-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLY1121-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2151-
DOCK_IFP::A:GLY851-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:ILE1061-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LEU951-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET3861-
DOCK_IFP::A:MET701-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE3831-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE831-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO991-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:THR211-
DOCK_IFP::A:THR2851-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR981-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL3361-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL581-
DOCK_IFP::A:VAL881-
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_OVERLAP0.628318-
DOCK_MAX_CLASH_OVERLAP0.628339-
DOCK_MAX_CLASH_OVERLAP0.628364-
DOCK_MAX_CLASH_OVERLAP0.628288-
DOCK_MAX_CLASH_OVERLAP0.628295-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT2-
DOCK_PRE_RANK4.994769-
DOCK_PRE_RANK5.056039-
DOCK_PRE_RANK5.698866-
DOCK_PRE_RANK5.118189-
DOCK_PRE_RANK4.502277-
DOCK_PRIMARY_POSE_ID11064-
DOCK_PRIMARY_POSE_ID21410-
DOCK_PRIMARY_POSE_ID29006-
DOCK_PRIMARY_POSE_ID37515-
DOCK_PRIMARY_POSE_ID43264-
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_T11-
DOCK_REPORT_IDdockmulti_91311c650f2e_T14-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
DOCK_REPORT_IDdockmulti_91311c650f2e_T18-
DOCK_RESIDUE_CONTACTSA:ARG14;A:CYS168;A:LEU208;A:LEU209;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:PRO99;A:SER207;A:TRP221;A:TYR98;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ASN125;A:GLN124;A:GLN220;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:LEU95;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:PRO223;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ARG22;A:ARG337;A:ASP243;A:ASP385;A:GLU384;A:LEU339;A:MET386;A:PHE383;A:SER282;A:THR21;A:THR285;A:VAL336-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA77;A:ALA90;A:ARG74;A:ASP84;A:GLY214;A:GLY215;A:GLY85;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PHE83;A:PRO212;A:PRO213;A:TYR210;A:VAL88-
DOCK_RESIDUE_CONTACTSA:CYS52;A:GLU18;A:GLY112;A:ILE106;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53;A:VAL58-
DOCK_SCAFFOLDc1ccc(CCn2cc(COCC3CNc4cc(-c5ccccc5)ccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(COCC3CNc4cc(-c5ccccc5)ccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(COCC3CNc4cc(-c5ccccc5)ccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(COCC3CNc4cc(-c5ccccc5)ccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(COCC3CNc4cc(-c5ccccc5)ccc4O3)nn2)cc1-
DOCK_SCORE-19.601300-
DOCK_SCORE-17.438700-
DOCK_SCORE-17.216400-
DOCK_SCORE-17.849000-
DOCK_SCORE-17.812700-
DOCK_SCORE_INTER-28.291600-
DOCK_SCORE_INTER-22.739500-
DOCK_SCORE_INTER-23.805500-
DOCK_SCORE_INTER-22.350300-
DOCK_SCORE_INTER-23.061400-
DOCK_SCORE_INTER_KCAL-6.757335-
DOCK_SCORE_INTER_KCAL-5.431239-
DOCK_SCORE_INTER_KCAL-5.685848-
DOCK_SCORE_INTER_KCAL-5.338280-
DOCK_SCORE_INTER_KCAL-5.508123-
DOCK_SCORE_INTER_NORM-0.725425-
DOCK_SCORE_INTER_NORM-0.583064-
DOCK_SCORE_INTER_NORM-0.610397-
DOCK_SCORE_INTER_NORM-0.573085-
DOCK_SCORE_INTER_NORM-0.591318-
DOCK_SCORE_INTRA8.690240-
DOCK_SCORE_INTRA5.300820-
DOCK_SCORE_INTRA6.589050-
DOCK_SCORE_INTRA4.501310-
DOCK_SCORE_INTRA5.248730-
DOCK_SCORE_INTRA_KCAL2.075629-
DOCK_SCORE_INTRA_KCAL1.266080-
DOCK_SCORE_INTRA_KCAL1.573768-
DOCK_SCORE_INTRA_KCAL1.075120-
DOCK_SCORE_INTRA_KCAL1.253638-
DOCK_SCORE_INTRA_NORM0.222827-
DOCK_SCORE_INTRA_NORM0.135919-
DOCK_SCORE_INTRA_NORM0.168950-
DOCK_SCORE_INTRA_NORM0.115418-
DOCK_SCORE_INTRA_NORM0.134583-
DOCK_SCORE_KCAL-4.681692-
DOCK_SCORE_KCAL-4.165164-
DOCK_SCORE_KCAL-4.112068-
DOCK_SCORE_KCAL-4.263162-
DOCK_SCORE_KCAL-4.254492-
DOCK_SCORE_NORM-0.502598-
DOCK_SCORE_NORM-0.447145-
DOCK_SCORE_NORM-0.441447-
DOCK_SCORE_NORM-0.457667-
DOCK_SCORE_NORM-0.456735-
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_T11_top1000.sdf-
DOCK_SOURCE_FILEresults_T14_top1000.sdf-
DOCK_SOURCE_FILEresults_T16_top1000.sdf-
DOCK_SOURCE_FILEresults_T18_top1000.sdf-
DOCK_SOURCE_FORMULAC30H34N4O5-
DOCK_SOURCE_FORMULAC30H34N4O5-
DOCK_SOURCE_FORMULAC30H34N4O5-
DOCK_SOURCE_FORMULAC30H34N4O5-
DOCK_SOURCE_FORMULAC30H34N4O5-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS39.000000-
DOCK_SOURCE_HEAVY_ATOMS39.000000-
DOCK_SOURCE_HEAVY_ATOMS39.000000-
DOCK_SOURCE_HEAVY_ATOMS39.000000-
DOCK_SOURCE_HEAVY_ATOMS39.000000-
DOCK_SOURCE_LOGP5.009660-
DOCK_SOURCE_LOGP5.009660-
DOCK_SOURCE_LOGP5.009660-
DOCK_SOURCE_LOGP5.009660-
DOCK_SOURCE_LOGP5.009660-
DOCK_SOURCE_MW530.625000-
DOCK_SOURCE_MW530.625000-
DOCK_SOURCE_MW530.625000-
DOCK_SOURCE_MW530.625000-
DOCK_SOURCE_MW530.625000-
DOCK_SOURCE_NAMETC342-
DOCK_SOURCE_NAMETC342-
DOCK_SOURCE_NAMETC342-
DOCK_SOURCE_NAMETC342-
DOCK_SOURCE_NAMETC342-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA121.890000-
DOCK_SOURCE_TPSA121.890000-
DOCK_SOURCE_TPSA121.890000-
DOCK_SOURCE_TPSA121.890000-
DOCK_SOURCE_TPSA121.890000-
DOCK_STRAIN_DELTA24.317181-
DOCK_STRAIN_DELTA26.045302-
DOCK_STRAIN_DELTA30.367836-
DOCK_STRAIN_DELTA19.809639-
DOCK_STRAIN_DELTA33.773604-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT07-
DOCK_TARGETT11-
DOCK_TARGETT14-
DOCK_TARGETT16-
DOCK_TARGETT18-
EXACT_MASS530.252920188Da
FORMULAC30H34N4O5-
HBA8-
HBD4-
LOGP5.009660000000006-
MOL_WEIGHT530.6250000000003g/mol
QED_SCORE0.23466458073359686-
ROTATABLE_BONDS8-
TPSA121.89A^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
T16 T16 dockmulti_91311c650f2e_T16 4
native pose available
 5.586767614242513 -17.849 10 0.83 - Best pose
T07 T07 dockmulti_91311c650f2e_T07 4
native pose available
 5.733799445047356 -19.6013 14 0.74 - Best pose
T18 T18 dockmulti_91311c650f2e_T18 2
native pose available
 5.808693178673141 -17.8127 11 0.85 - Best pose
T11 T11 dockmulti_91311c650f2e_T11 4
native pose available
 5.898756948559349 -17.4387 13 0.72 - Best pose
T14 T14 dockmulti_91311c650f2e_T14 4
native pose available
 6.8009366689193325 -17.2164 7 0.47 - Best 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
2874 5.586767614242513 -0.573085 -17.849 5 17 10 0.83 - - - - no geometry warning; 17 clashes; 7 protein contact clashes; moderate strain Δ 19.8 Open pose
2877 8.293467845307575 -0.525818 -14.1891 4 16 10 0.83 - - - - no geometry warning; 17 clashes; 15 protein contact clashes; high strain Δ 25.9 Open pose
2875 9.755045480945892 -0.530005 -12.986 5 19 10 0.83 - - - - yes excluded; geometry warning; 18 clashes; 2 protein clashes; high strain Δ 23.2 Open pose
2876 12.299791920993336 -0.507384 -11.182 3 16 10 0.83 - - - - yes excluded; geometry warning; 16 clashes; 4 protein clashes; high strain Δ 33.1 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
626 5.733799445047356 -0.725425 -19.6013 4 14 14 0.74 0.50 0.40 0.40 - no geometry warning; 19 clashes; 6 protein contact clashes; high strain Δ 24.3 Open pose
628 8.831605615092478 -0.824026 -22.9733 10 12 12 0.63 0.50 0.40 0.40 - yes excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 48.9 Open pose
627 11.125587770350409 -0.816171 -25.3445 8 16 13 0.68 0.50 0.40 0.40 - yes excluded; geometry warning; 18 clashes; 4 protein clashes; high strain Δ 25.3 Open pose
629 15.389880677088504 -0.853891 -21.0594 8 16 13 0.68 0.50 0.40 0.40 - yes excluded; geometry warning; 18 clashes; 5 protein clashes; high strain Δ 46.9 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
1177 5.808693178673141 -0.591318 -17.8127 6 14 11 0.85 - - - - no geometry warning; 17 clashes; 5 protein contact clashes; high strain Δ 33.8 Open pose
1178 7.596498536608396 -0.562075 -16.5362 5 16 11 0.85 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 29.3 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
894 5.898756948559349 -0.583064 -17.4387 3 17 13 0.72 0.00 0.00 0.00 - no geometry warning; 19 clashes; 6 protein contact clashes; high strain Δ 26.0 Open pose
895 6.003961619708955 -0.617247 -17.326 3 16 13 0.72 0.00 0.00 0.00 - no geometry warning; 19 clashes; 8 protein contact clashes; moderate strain Δ 17.0 Open pose
897 6.395394256214189 -0.609642 -18.5379 5 15 10 0.56 0.00 0.00 0.00 - no geometry warning; 16 clashes; 10 protein contact clashes; high strain Δ 24.2 Open pose
896 9.371808235389816 -0.623182 -16.3266 6 16 15 0.83 0.40 0.40 0.75 - yes excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 45.2 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
985 6.8009366689193325 -0.610397 -17.2164 8 12 7 0.47 0.17 0.40 0.40 - no geometry warning; 17 clashes; 9 protein contact clashes; high strain Δ 30.4 Open pose
987 6.947237150976209 -0.614374 -9.73646 7 16 9 0.60 0.17 0.40 0.40 - no geometry warning; 18 clashes; 8 protein contact clashes; high strain Δ 37.7 Open pose
986 10.115921425448608 -0.514176 -14.1297 9 13 7 0.47 0.33 0.60 0.60 - yes excluded; geometry warning; 18 clashes; 2 protein clashes; high strain Δ 23.0 Open pose
988 14.083596156520617 -0.585552 -12.263 9 18 12 0.80 0.50 0.60 0.60 - yes excluded; geometry warning; 16 clashes; 5 protein clashes; high strain Δ 34.3 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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