FAIRMol

KB_HAT_92

ID 1640

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (72)
2D structure

SMILES: Cc1ccccc1NS(=O)(=O)c1ccc2[nH]cc(C(=O)N[C@H]3CCC[C@H](C)[C@@H]3C)c(=O)c2c1

Formula: C25H29N3O4S | MW: 467.5910000000003

LogP: 4.191820000000003 | TPSA: 108.13

HBA/HBD: 4/3 | RotB: 5

InChIKey: XWMSIJUDDRVRAM-YHEJKZAPSA-N

Recognized patterns

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

Bio motif

Hinge binder (C=O-NH) Hinge binder (NH-C=O) Sulfonamide bioisostere H-bond acceptor N H-bond acceptor O ×4 H-bond donor ×3 Gatekeeper aromatic ×2 Metal chelator

Functional group

Carbonyl Amide Secondary amine Sulfonamide

Ring system

Benzene ×2 Pyridine Quinoline Cyclohexane
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.980044-
DOCK_BASE_INTER_RANK-0.665397-
DOCK_BASE_INTER_RANK-0.611273-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID16-
DOCK_FINAL_RANK4.389401-
DOCK_FINAL_RANK5.329188-
DOCK_FINAL_RANK4.219453-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA2121-
DOCK_IFP::A:ALA2441-
DOCK_IFP::A:ALA3341-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:ILE1061-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE3831-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2111-
DOCK_IFP::A:VAL3351-
DOCK_IFP::A:VAL3361-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL581-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.615867-
DOCK_MAX_CLASH_OVERLAP0.615854-
DOCK_MAX_CLASH_OVERLAP0.615898-
DOCK_POSE_COUNT24-
DOCK_POSE_COUNT24-
DOCK_POSE_COUNT24-
DOCK_PRE_RANK4.017604-
DOCK_PRE_RANK4.554680-
DOCK_PRE_RANK3.162440-
DOCK_PRIMARY_POSE_ID13223-
DOCK_PRIMARY_POSE_ID28502-
DOCK_PRIMARY_POSE_ID42473-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T08-
DOCK_REPORT_IDdockmulti_91311c650f2e_T14-
DOCK_REPORT_IDdockmulti_91311c650f2e_T18-
DOCK_RESIDUE_CONTACTSA:ALA212;A:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:MET163;A:MET213;A:NAP301;A:PHE97;A:PRO210;A:SER95;A:TRP221;A:TYR174;A:VAL206;A:VAL211-
DOCK_RESIDUE_CONTACTSA:ALA244;A:ALA334;A:ARG337;A:ASP243;A:ASP385;A:GLU384;A:LEU339;A:PHE383;A:THR241;A:VAL335;A:VAL336-
DOCK_RESIDUE_CONTACTSA:CYS52;A:GLU18;A:ILE106;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53;A:VAL58-
DOCK_SCAFFOLDO=C(NC1CCCCC1)c1c[nH]c2ccc(S(=O)(=O)Nc3ccccc3)cc2c1=O-
DOCK_SCAFFOLDO=C(NC1CCCCC1)c1c[nH]c2ccc(S(=O)(=O)Nc3ccccc3)cc2c1=O-
DOCK_SCAFFOLDO=C(NC1CCCCC1)c1c[nH]c2ccc(S(=O)(=O)Nc3ccccc3)cc2c1=O-
DOCK_SCORE-33.680300-
DOCK_SCORE-22.193700-
DOCK_SCORE-19.967700-
DOCK_SCORE_INTER-32.341400-
DOCK_SCORE_INTER-21.958100-
DOCK_SCORE_INTER-20.172000-
DOCK_SCORE_INTER_KCAL-7.724614-
DOCK_SCORE_INTER_KCAL-5.244604-
DOCK_SCORE_INTER_KCAL-4.818002-
DOCK_SCORE_INTER_NORM-0.980044-
DOCK_SCORE_INTER_NORM-0.665397-
DOCK_SCORE_INTER_NORM-0.611273-
DOCK_SCORE_INTRA-1.338840-
DOCK_SCORE_INTRA-0.235573-
DOCK_SCORE_INTRA0.204305-
DOCK_SCORE_INTRA_KCAL-0.319777-
DOCK_SCORE_INTRA_KCAL-0.056266-
DOCK_SCORE_INTRA_KCAL0.048797-
DOCK_SCORE_INTRA_NORM-0.040571-
DOCK_SCORE_INTRA_NORM-0.007139-
DOCK_SCORE_INTRA_NORM0.006191-
DOCK_SCORE_KCAL-8.044405-
DOCK_SCORE_KCAL-5.300876-
DOCK_SCORE_KCAL-4.769205-
DOCK_SCORE_NORM-1.020610-
DOCK_SCORE_NORM-0.672535-
DOCK_SCORE_NORM-0.605082-
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_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_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T08_top1000.sdf-
DOCK_SOURCE_FILEresults_T14_top1000.sdf-
DOCK_SOURCE_FILEresults_T18_top1000.sdf-
DOCK_SOURCE_FORMULAC25H29N3O4S-
DOCK_SOURCE_FORMULAC25H29N3O4S-
DOCK_SOURCE_FORMULAC25H29N3O4S-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_LOGP4.191820-
DOCK_SOURCE_LOGP4.191820-
DOCK_SOURCE_LOGP4.191820-
DOCK_SOURCE_MW467.591000-
DOCK_SOURCE_MW467.591000-
DOCK_SOURCE_MW467.591000-
DOCK_SOURCE_NAMEKB_HAT_92-
DOCK_SOURCE_NAMEKB_HAT_92-
DOCK_SOURCE_NAMEKB_HAT_92-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA108.130000-
DOCK_SOURCE_TPSA108.130000-
DOCK_SOURCE_TPSA108.130000-
DOCK_STRAIN_DELTA18.196616-
DOCK_STRAIN_DELTA24.908472-
DOCK_STRAIN_DELTA29.616888-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT08-
DOCK_TARGETT14-
DOCK_TARGETT18-
EXACT_MASS467.187877408Da
FORMULAC25H29N3O4S-
HBA4-
HBD3-
LOGP4.191820000000003-
MOL_WEIGHT467.5910000000003g/mol
QED_SCORE0.5227235656287106-
ROTATABLE_BONDS5-
TPSA108.13A^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
T18 T18 dockmulti_91311c650f2e_T18 24
native pose available
 4.219453268762867 -19.9677 10 0.77 - Best pose
T08 T08 dockmulti_91311c650f2e_T08 24
native pose available
 4.389401009806216 -33.6803 14 0.74 - Best pose
T14 T14 dockmulti_91311c650f2e_T14 24
native pose available
 5.329188138536998 -22.1937 6 0.40 - Best pose
T18 — T18 24 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
386 4.219453268762867 -0.611273 -19.9677 3 13 10 0.77 - - - - no geometry warning; 13 clashes; 3 protein contact clashes; high strain Δ 29.6 Open pose
407 4.406274469583082 -0.604981 -16.6399 3 11 9 0.69 - - - - no geometry warning; 14 clashes; 4 protein contact clashes; high strain Δ 27.8 Open pose
393 4.529607992939293 -0.600132 -19.3831 4 12 9 0.69 - - - - no geometry warning; 14 clashes; 5 protein contact clashes; high strain Δ 20.4 Open pose
403 4.542080962318288 -0.598029 -18.8865 3 11 9 0.69 - - - - no geometry warning; 14 clashes; 4 protein contact clashes; high strain Δ 29.5 Open pose
388 4.706434256628442 -0.57482 -20.8116 4 14 8 0.62 - - - - no geometry warning; 16 clashes; 5 protein contact clashes; moderate strain Δ 18.3 Open pose
391 4.82580175741979 -0.606318 -20.2026 3 12 10 0.77 - - - - no geometry warning; 16 clashes; 4 protein contact clashes; high strain Δ 25.5 Open pose
404 4.881017553160937 -0.590505 -19.7848 4 13 8 0.62 - - - - no geometry warning; 17 clashes; 3 protein contact clashes; high strain Δ 26.1 Open pose
399 5.328680989452245 -0.540254 -12.677 4 12 9 0.69 - - - - no geometry warning; 12 clashes; 7 protein contact clashes; high strain Δ 30.6 Open pose
392 5.6153663193672365 -0.556622 -13.7225 4 13 10 0.77 - - - - no geometry warning; 12 clashes; 8 protein contact clashes; high strain Δ 30.5 Open pose
400 54.327234270536 -0.610839 -21.8376 4 17 9 0.69 - - - - no geometry warning; 15 clashes; 6 protein contact clashes Open pose
389 54.400392175797606 -0.613254 -21.5742 4 14 8 0.62 - - - - no geometry warning; 15 clashes; 6 protein contact clashes Open pose
401 54.44075908747284 -0.574063 -18.0438 3 15 10 0.77 - - - - no geometry warning; 17 clashes; 5 protein contact clashes Open pose
384 54.651180586534 -0.631221 -22.4295 4 17 9 0.69 - - - - no geometry warning; 15 clashes; 7 protein contact clashes Open pose
387 54.948204801272766 -0.598223 -21.163 4 15 8 0.62 - - - - no geometry warning; 15 clashes; 8 protein contact clashes Open pose
405 55.025446663444754 -0.619907 -20.6134 3 16 9 0.69 - - - - no geometry warning; 15 clashes; 8 protein contact clashes Open pose
402 55.749346400661736 -0.629804 -14.3808 3 17 8 0.62 - - - - no geometry warning; 11 clashes; 13 protein contact clashes Open pose
398 56.2719942640934 -0.529824 -16.1143 1 15 10 0.77 - - - - no geometry warning; 15 clashes; 12 protein contact clashes Open pose
385 54.7240870755039 -0.58198 -21.1437 5 13 9 0.69 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
406 55.512786213289324 -0.657716 -19.8302 5 17 8 0.62 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
395 56.49759166516982 -0.52761 -17.3423 4 14 10 0.77 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
397 57.09541079498806 -0.5372 -17.6504 5 14 10 0.77 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
394 57.45347060514955 -0.527668 -16.3343 3 17 8 0.62 - - - - yes excluded; geometry warning; 14 clashes; 2 protein clashes Open pose
396 57.77784329335643 -0.555793 -14.3217 5 10 8 0.62 - - - - yes excluded; geometry warning; 14 clashes; 2 protein clashes Open pose
390 60.12243609734436 -0.57843 -19.5354 6 17 8 0.62 - - - - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
T08 — T08 24 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
370 4.389401009806216 -0.980044 -33.6803 5 17 14 0.74 0.50 0.40 0.40 - no geometry warning; 13 clashes; 7 protein contact clashes; moderate strain Δ 18.2 Open pose
373 4.5645821919286504 -0.902655 -28.8302 3 16 14 0.74 0.33 0.40 0.40 - no geometry warning; 13 clashes; 8 protein contact clashes; moderate strain Δ 17.7 Open pose
385 5.201736758719649 -0.734487 -24.828 2 16 14 0.74 0.00 0.20 0.20 - no geometry warning; 18 clashes; 5 protein contact clashes; high strain Δ 24.8 Open pose
389 5.320547070726503 -0.864279 -29.2099 3 16 14 0.74 0.33 0.40 0.40 - no geometry warning; 13 clashes; 9 protein contact clashes; high strain Δ 21.9 Open pose
378 5.425294092579525 -0.872094 -24.1789 3 15 14 0.74 0.17 0.20 0.20 - no geometry warning; 12 clashes; 9 protein contact clashes; high strain Δ 26.6 Open pose
388 5.527752669172703 -0.908724 -27.2409 3 16 14 0.74 0.17 0.20 0.20 - no geometry warning; 13 clashes; 8 protein contact clashes; high strain Δ 31.7 Open pose
382 5.571640980315277 -0.857947 -26.9769 7 10 9 0.47 0.50 0.40 0.40 - no geometry warning; 15 clashes; 8 protein contact clashes; high strain Δ 24.5 Open pose
380 6.237859910008191 -0.882384 -22.8212 3 16 13 0.68 0.17 0.20 0.20 - no geometry warning; 14 clashes; 9 protein contact clashes; high strain Δ 34.7 Open pose
369 7.635425118948389 -0.844544 -23.7505 4 18 14 0.74 0.17 0.20 0.20 - no geometry warning; 14 clashes; 15 protein contact clashes; high strain Δ 28.8 Open pose
383 55.11928453134976 -1.04789 -34.0856 4 17 13 0.68 0.33 0.40 0.40 - no geometry warning; 13 clashes; 11 protein contact clashes Open pose
377 55.14117812174992 -0.743185 -23.3022 4 16 14 0.74 0.00 0.00 0.20 - no geometry warning; 15 clashes; 9 protein contact clashes Open pose
376 56.44202781760647 -0.898848 -26.1429 3 16 13 0.68 0.17 0.20 0.40 - no geometry warning; 15 clashes; 14 protein contact clashes Open pose
374 57.34821281207432 -0.836006 -20.9551 7 15 11 0.58 0.33 0.40 0.40 - no geometry warning; 17 clashes; 16 protein contact clashes Open pose
381 55.227112309153824 -0.88525 -23.6682 3 16 14 0.74 0.17 0.20 0.20 - yes excluded; geometry warning; 12 clashes; 1 protein clash Open pose
391 55.63555487280513 -0.986538 -32.1535 4 19 15 0.79 0.33 0.40 0.40 - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
375 55.98499602217265 -0.892176 -29.718 9 15 13 0.68 0.50 0.40 0.40 - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
371 56.338439339978244 -0.997667 -34.0764 5 16 14 0.74 0.50 0.40 0.40 - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
384 56.34785890215691 -0.985179 -30.6997 5 18 15 0.79 0.50 0.40 0.40 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
379 56.37235878808654 -0.831821 -25.39 5 11 10 0.53 0.17 0.40 0.40 - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
386 56.70846136066069 -0.910331 -26.807 4 17 15 0.79 0.17 0.40 0.40 - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
368 56.98750925007884 -0.944987 -32.5657 9 15 12 0.63 0.50 0.40 0.40 - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
372 57.38346094025793 -0.928016 -31.4319 4 17 14 0.74 0.50 0.40 0.40 - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
390 57.896356112050626 -0.826728 -27.586 6 15 13 0.68 0.50 0.40 0.40 - yes excluded; geometry warning; 14 clashes; 2 protein clashes Open pose
387 60.175820388443306 -0.890667 -25.9414 4 16 13 0.68 0.17 0.40 0.40 - yes excluded; geometry warning; 17 clashes; 3 protein clashes Open pose
T14 — T14 24 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
481 5.329188138536998 -0.665397 -22.1937 3 11 6 0.40 0.17 0.20 0.20 - no geometry warning; 14 clashes; 7 protein contact clashes; high strain Δ 24.9 Open pose
489 6.241968736410809 -0.577392 -18.4943 6 15 9 0.60 0.17 0.20 0.20 - no geometry warning; 13 clashes; 10 protein contact clashes; high strain Δ 27.3 Open pose
479 6.49709158467979 -0.603771 -20.4074 3 10 6 0.40 0.17 0.20 0.20 - no geometry warning; 16 clashes; 10 protein contact clashes; high strain Δ 23.2 Open pose
494 5.422286817064304 -0.608421 -17.9439 4 19 10 0.67 0.17 0.20 0.20 - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 22.6 Open pose
487 6.966412454823932 -0.622513 -17.9757 5 17 9 0.60 0.33 0.40 0.40 - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 23.8 Open pose
483 7.355057825911928 -0.667723 -22.7651 3 21 12 0.80 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 20.9 Open pose
499 8.226982319595765 -0.685084 -22.9784 6 12 9 0.60 0.17 0.20 0.20 - yes excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 26.3 Open pose
501 8.733270621144547 -0.72695 -24.828 7 11 8 0.53 0.33 0.40 0.40 - yes excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 24.6 Open pose
500 9.026714328376661 -0.633729 -22.4851 8 11 8 0.53 0.33 0.40 0.40 - yes excluded; geometry warning; 15 clashes; 2 protein clashes; high strain Δ 24.3 Open pose
491 57.08885652247868 -0.6557 -19.1749 5 18 10 0.67 0.33 0.40 0.40 - yes excluded; geometry warning; 14 clashes; 2 protein clashes Open pose
493 57.74467394123017 -0.635597 -19.9102 8 16 10 0.67 0.33 0.40 0.40 - yes excluded; geometry warning; 14 clashes; 2 protein clashes Open pose
492 57.77487501569145 -0.596494 -13.231 3 17 9 0.60 0.17 0.40 0.40 - yes excluded; geometry warning; 12 clashes; 2 protein clashes Open pose
488 57.958937521007584 -0.657809 -20.374 7 17 10 0.67 0.17 0.20 0.20 - yes excluded; geometry warning; 14 clashes; 2 protein clashes Open pose
490 57.98464120921412 -0.634947 -20.5764 5 12 6 0.40 0.50 0.60 0.60 - yes excluded; geometry warning; 14 clashes; 2 protein clashes Open pose
485 58.381005127531246 -0.71633 -23.119 6 11 8 0.53 0.33 0.40 0.40 - yes excluded; geometry warning; 13 clashes; 2 protein clashes Open pose
486 58.44179897381428 -0.603043 -20.0779 5 9 5 0.33 0.17 0.60 0.60 - yes excluded; geometry warning; 16 clashes; 2 protein clashes Open pose
502 58.6404976972828 -0.63921 -20.5106 7 12 9 0.60 0.33 0.40 0.40 - yes excluded; geometry warning; 16 clashes; 2 protein clashes Open pose
495 58.67773894109469 -0.695172 -20.7211 6 12 9 0.60 0.33 0.40 0.40 - yes excluded; geometry warning; 14 clashes; 3 protein clashes Open pose
480 59.43994879066766 -0.619232 -21.3311 6 11 8 0.53 0.33 0.40 0.40 - yes excluded; geometry warning; 15 clashes; 2 protein clashes Open pose
497 59.521191371674185 -0.615662 -18.6562 8 12 9 0.60 0.17 0.40 0.40 - yes excluded; geometry warning; 12 clashes; 3 protein clashes Open pose
496 60.063505436266716 -0.640984 -23.0239 8 11 8 0.53 0.33 0.40 0.40 - yes excluded; geometry warning; 17 clashes; 3 protein clashes Open pose
498 60.10158844527602 -0.659193 -22.5021 9 13 10 0.67 0.33 0.40 0.40 - yes excluded; geometry warning; 15 clashes; 3 protein clashes Open pose
484 60.83762336983778 -0.668728 -23.0687 8 11 8 0.53 0.33 0.40 0.40 - yes excluded; geometry warning; 16 clashes; 3 protein clashes Open pose
482 61.06203370068978 -0.701193 -19.7974 8 12 9 0.60 0.17 0.40 0.40 - yes excluded; geometry warning; 13 clashes; 3 protein clashes 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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