FAIRMol

OSA_Lib_81

ID 2053

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

SMILES: O=C(CCN1CCC(O)CC1)O[C@@H]1C[C@]2([NH+]3CCCCC3)C[C@@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2

Formula: C33H45N2O3+ | MW: 517.7340000000002

LogP: 3.933900000000003 | TPSA: 54.209999999999994

HBA/HBD: 4/2 | RotB: 7

InChIKey: CPGMTBMOKHIYAT-AFNWZAHOSA-O

Recognized patterns

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

Bio motif

H-bond acceptor N H-bond acceptor O ×2 H-bond donor ×2 Gatekeeper aromatic ×2 Metal chelator P-gp efflux flag

Functional group

Carbonyl Ester Alcohol Tertiary amine Ether

Ring system

Benzene ×2 Piperidine Cyclohexane ×3 Pipecolinyl ring ×2
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.795248-
DOCK_BASE_INTER_RANK-0.572726-
DOCK_BASE_INTER_RANK-0.451099-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT20.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID14-
DOCK_FINAL_RANK6.604473-
DOCK_FINAL_RANK5.707573-
DOCK_FINAL_RANK5.698034-
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:ALA771-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG741-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLN1041-
DOCK_IFP::A:GLU821-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:GLY751-
DOCK_IFP::A:GLY771-
DOCK_IFP::A:GLY851-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:ILE761-
DOCK_IFP::A:LEU1011-
DOCK_IFP::A:LEU1361-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:PHE831-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:SER861-
DOCK_IFP::A:THR741-
DOCK_IFP::A:TRP811-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:VAL881-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE761-
DOCK_IFP::B:SER741-
DOCK_IFP::B:TYR491-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.729433-
DOCK_MAX_CLASH_OVERLAP0.729434-
DOCK_MAX_CLASH_OVERLAP0.729413-
DOCK_POSE_COUNT24-
DOCK_POSE_COUNT24-
DOCK_POSE_COUNT24-
DOCK_PRE_RANK5.246016-
DOCK_PRE_RANK4.944750-
DOCK_PRE_RANK4.712785-
DOCK_PRIMARY_POSE_ID18251-
DOCK_PRIMARY_POSE_ID23498-
DOCK_PRIMARY_POSE_ID35846-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T10-
DOCK_REPORT_IDdockmulti_91311c650f2e_T12-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
DOCK_RESIDUE_CONTACTSA:ARG116;A:ARG140;A:ARG144;A:ASN106;A:CYS72;A:GLY73;A:GLY75;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:ILE76;A:LEU101;A:LEU136;A:THR74;A:TYR49-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:GLN104;A:HIS105;A:HIS141;A:MET101;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSA:ALA77;A:ALA90;A:ARG74;A:GLU82;A:GLY85;A:LEU73;A:LYS89;A:PHE83;A:PRO212;A:PRO213;A:SER86;A:TRP81;A:VAL88-
DOCK_SCAFFOLDO=C(CCN1CCCCC1)OC1CC2([NH+]3CCCCC3)CC(c3ccccc3)C1C(c1ccccc1)C2-
DOCK_SCAFFOLDO=C(CCN1CCCCC1)OC1CC2([NH+]3CCCCC3)CC(c3ccccc3)C1C(c1ccccc1)C2-
DOCK_SCAFFOLDO=C(CCN1CCCCC1)OC1CC2([NH+]3CCCCC3)CC(c3ccccc3)C1C(c1ccccc1)C2-
DOCK_SCORE-22.024100-
DOCK_SCORE-19.841200-
DOCK_SCORE-19.189900-
DOCK_SCORE_INTER-30.219400-
DOCK_SCORE_INTER-21.763600-
DOCK_SCORE_INTER-17.141800-
DOCK_SCORE_INTER_KCAL-7.217783-
DOCK_SCORE_INTER_KCAL-5.198149-
DOCK_SCORE_INTER_KCAL-4.094250-
DOCK_SCORE_INTER_NORM-0.795248-
DOCK_SCORE_INTER_NORM-0.572726-
DOCK_SCORE_INTER_NORM-0.451099-
DOCK_SCORE_INTRA8.195340-
DOCK_SCORE_INTRA1.922330-
DOCK_SCORE_INTRA-2.048120-
DOCK_SCORE_INTRA_KCAL1.957424-
DOCK_SCORE_INTRA_KCAL0.459141-
DOCK_SCORE_INTRA_KCAL-0.489185-
DOCK_SCORE_INTRA_NORM0.215667-
DOCK_SCORE_INTRA_NORM0.050588-
DOCK_SCORE_INTRA_NORM-0.053898-
DOCK_SCORE_KCAL-5.260368-
DOCK_SCORE_KCAL-4.738991-
DOCK_SCORE_KCAL-4.583431-
DOCK_SCORE_NORM-0.579581-
DOCK_SCORE_NORM-0.522138-
DOCK_SCORE_NORM-0.504997-
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_T10_top1000.sdf-
DOCK_SOURCE_FILEresults_T12_top1000.sdf-
DOCK_SOURCE_FILEresults_T16_top1000.sdf-
DOCK_SOURCE_FORMULAC33H45N2O3+-
DOCK_SOURCE_FORMULAC33H45N2O3+-
DOCK_SOURCE_FORMULAC33H45N2O3+-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS38.000000-
DOCK_SOURCE_HEAVY_ATOMS38.000000-
DOCK_SOURCE_HEAVY_ATOMS38.000000-
DOCK_SOURCE_LOGP3.933900-
DOCK_SOURCE_LOGP3.933900-
DOCK_SOURCE_LOGP3.933900-
DOCK_SOURCE_MW517.734000-
DOCK_SOURCE_MW517.734000-
DOCK_SOURCE_MW517.734000-
DOCK_SOURCE_NAMEOSA_Lib_81-
DOCK_SOURCE_NAMEOSA_Lib_81-
DOCK_SOURCE_NAMEOSA_Lib_81-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_TPSA54.210000-
DOCK_SOURCE_TPSA54.210000-
DOCK_SOURCE_TPSA54.210000-
DOCK_STRAIN_DELTA34.640944-
DOCK_STRAIN_DELTA24.713705-
DOCK_STRAIN_DELTA28.420813-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT10-
DOCK_TARGETT12-
DOCK_TARGETT16-
EXACT_MASS517.34246972009Da
FORMULAC33H45N2O3+-
HBA4-
HBD2-
LOGP3.933900000000003-
MOL_WEIGHT517.7340000000002g/mol
QED_SCORE0.5467474479981194-
ROTATABLE_BONDS7-
TPSA54.209999999999994A^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 24
native pose available
 5.698033563858543 -19.1899 10 0.83 - Best pose
T12 T12 dockmulti_91311c650f2e_T12 24
native pose available
 5.707572503390995 -19.8412 15 0.94 - Best pose
T10 T10 dockmulti_91311c650f2e_T10 24
native pose available
 6.604472567545569 -22.0241 15 0.88 - Best pose
T16 — T16 24 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
1205 5.698033563858543 -0.451099 -19.1899 4 13 10 0.83 - - - - no geometry warning; 17 clashes; 5 protein contact clashes; high strain Δ 28.4 Open pose
1204 6.448865120522154 -0.497764 -20.2026 2 16 10 0.83 - - - - no geometry warning; 16 clashes; 9 protein contact clashes; high strain Δ 27.0 Open pose
1200 6.630633492863358 -0.494014 -24.0833 4 15 8 0.67 - - - - no geometry warning; 17 clashes; 7 protein contact clashes; high strain Δ 35.3 Open pose
1192 6.99433813579785 -0.539054 -18.9849 1 15 11 0.92 - - - - no geometry warning; 17 clashes; 8 protein contact clashes; high strain Δ 40.7 Open pose
1187 7.3227821477747765 -0.505117 -17.8492 3 16 11 0.92 - - - - no geometry warning; 16 clashes; 9 protein contact clashes; high strain Δ 40.8 Open pose
1191 8.414833659536058 -0.367965 -9.68774 0 13 9 0.75 - - - - no geometry warning; 18 clashes; 8 protein contact clashes; high strain Δ 54.6 Open pose
1203 55.80111078015977 -0.446044 -18.128 3 12 6 0.50 - - - - no geometry warning; 21 clashes; 6 protein contact clashes Open pose
1194 55.98797968507101 -0.719505 -26.977 3 18 9 0.75 - - - - no geometry warning; 17 clashes; 10 protein contact clashes Open pose
1195 56.65716871662783 -0.464199 -16.9152 1 17 9 0.75 - - - - no geometry warning; 15 clashes; 13 protein contact clashes Open pose
1201 56.760632450229636 -0.501887 -18.1686 3 19 11 0.92 - - - - no geometry warning; 18 clashes; 12 protein contact clashes Open pose
1193 57.491467625653364 -0.482982 -15.6938 1 14 7 0.58 - - - - no geometry warning; 18 clashes; 14 protein contact clashes Open pose
1196 56.15197617143073 -0.429333 -15.3654 2 17 10 0.83 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
1198 56.32237787700188 -0.435729 -12.8193 3 13 7 0.58 - - - - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
1199 56.35759982265848 -0.407814 -5.91031 1 16 9 0.75 - - - - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
1207 56.68881439454495 -0.449224 -20.0298 2 13 4 0.33 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
1185 56.6937421643337 -0.51511 -15.4514 3 16 8 0.67 - - - - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
1186 56.89725059565684 -0.495545 -18.7814 2 19 9 0.75 - - - - yes excluded; geometry warning; 19 clashes; 1 protein clash Open pose
1189 58.0188225747784 -0.518166 -20.3088 2 15 7 0.58 - - - - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
1188 58.13171766980681 -0.506991 -19.5047 2 13 9 0.75 - - - - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
1202 58.53365237545164 -0.599285 -27.5429 4 17 8 0.67 - - - - yes excluded; geometry warning; 17 clashes; 2 protein clashes Open pose
1184 58.612317896171604 -0.440984 -16.2423 3 13 7 0.58 - - - - yes excluded; geometry warning; 17 clashes; 2 protein clashes Open pose
1190 59.11827747872017 -0.568608 -20.6671 2 13 7 0.58 - - - - yes excluded; geometry warning; 17 clashes; 2 protein clashes Open pose
1206 59.478755966078204 -0.557637 -14.7526 1 13 7 0.58 - - - - yes excluded; geometry warning; 20 clashes; 2 protein clashes Open pose
1197 59.78889343253752 -0.447545 -18.2791 2 17 9 0.75 - - - - yes excluded; geometry warning; 19 clashes; 1 protein clash Open pose
T12 — T12 24 poses · report dockmulti_91311c650f2e_T12
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
555 5.707572503390995 -0.572726 -19.8412 4 17 15 0.94 0.08 0.10 0.20 - no geometry warning; 20 clashes; 4 protein contact clashes; high strain Δ 24.7 Open pose
537 5.71828092646522 -0.575685 -20.9659 4 15 15 0.94 0.33 0.40 0.40 - no geometry warning; 16 clashes; 6 protein contact clashes; high strain Δ 29.5 Open pose
549 6.402458286484001 -0.565128 -20.5068 6 19 16 1.00 0.33 0.40 0.50 - no geometry warning; 17 clashes; 8 protein contact clashes; high strain Δ 27.1 Open pose
556 6.601530413773623 -0.623487 -21.5294 6 19 16 1.00 0.08 0.10 0.30 - no geometry warning; 17 clashes; 7 protein contact clashes; high strain Δ 36.7 Open pose
557 7.781857978312447 -0.640471 -18.2747 8 19 15 0.94 0.17 0.20 0.40 - no geometry warning; 19 clashes; 7 protein contact clashes; high strain Δ 50.4 Open pose
552 56.0316578937942 -0.737886 -25.4668 5 17 15 0.94 0.17 0.20 0.30 - no geometry warning; 20 clashes; 9 protein contact clashes Open pose
545 6.355818698882121 -0.546043 -21.1142 5 10 10 0.62 0.33 0.40 0.40 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 33.7 Open pose
535 55.47575516218838 -0.568459 -22.1988 6 19 16 1.00 0.25 0.30 0.40 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
548 56.26999282724491 -0.590214 -19.1695 3 18 16 1.00 0.17 0.20 0.30 - yes excluded; geometry warning; 21 clashes; 1 protein clash Open pose
539 56.38707557986005 -0.550704 -22.7111 5 13 9 0.56 0.25 0.30 0.30 - yes excluded; geometry warning; 19 clashes; 1 protein clash Open pose
536 56.41682200155436 -0.600119 -21.8066 5 20 16 1.00 0.17 0.20 0.30 - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
542 56.42866440596462 -0.483637 -15.8045 3 20 15 0.94 0.08 0.10 0.30 - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
546 56.59269582338827 -0.420427 -13.7675 4 13 13 0.81 0.25 0.30 0.40 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
551 56.88502427918522 -0.548658 -21.3313 6 19 16 1.00 0.25 0.30 0.40 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
534 56.8867569973852 -0.590058 -21.4669 6 20 16 1.00 0.25 0.30 0.40 - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
550 57.15621250769448 -0.572977 -24.9266 5 19 16 1.00 0.17 0.20 0.30 - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
547 57.354478855102094 -0.536277 -21.5227 5 12 11 0.69 0.42 0.50 0.50 - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
543 58.22423103071755 -0.569812 -21.9034 5 12 11 0.69 0.33 0.40 0.40 - yes excluded; geometry warning; 19 clashes; 2 protein clashes Open pose
544 58.32267385530029 -0.579958 -18.7716 5 12 11 0.69 0.42 0.50 0.50 - yes excluded; geometry warning; 19 clashes; 2 protein clashes Open pose
553 58.58846998538753 -0.579888 -19.7238 7 19 15 0.94 0.25 0.30 0.40 - yes excluded; geometry warning; 16 clashes; 2 protein clashes Open pose
540 59.05618677927837 -0.699204 -13.597 7 19 16 1.00 0.33 0.40 0.50 - yes excluded; geometry warning; 19 clashes; 2 protein clashes Open pose
538 59.78270642393879 -0.565238 -21.79 5 20 15 0.94 0.17 0.20 0.30 - yes excluded; geometry warning; 15 clashes; 4 protein clashes Open pose
541 60.009595133036484 -0.668512 -22.6311 6 20 16 1.00 0.25 0.30 0.40 - yes excluded; geometry warning; 18 clashes; 3 protein clashes Open pose
554 61.204334380048564 -0.580581 -23.1271 5 19 15 0.94 0.17 0.20 0.30 - yes excluded; geometry warning; 16 clashes; 5 protein clashes Open pose
T10 — T10 24 poses · report dockmulti_91311c650f2e_T10
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
445 6.604472567545569 -0.795248 -22.0241 8 16 15 0.88 0.31 0.36 0.64 - no geometry warning; 15 clashes; 9 protein contact clashes; high strain Δ 34.6 Open pose
426 6.749790693022201 -0.749625 -25.8546 8 19 17 1.00 0.38 0.45 0.64 - no geometry warning; 16 clashes; 9 protein contact clashes; high strain Δ 32.8 Open pose
440 8.019528737684347 -0.658268 -27.3287 7 17 17 1.00 0.31 0.27 0.55 - yes excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 27.6 Open pose
428 8.640119167485821 -0.683487 -20.8444 10 16 16 0.94 0.54 0.64 0.82 - yes excluded; geometry warning; 16 clashes; 2 protein clashes; high strain Δ 31.0 Open pose
433 8.710424843606164 -0.565508 -17.6384 8 15 12 0.71 0.38 0.36 0.36 - yes excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 30.1 Open pose
447 9.2366647603499 -0.668699 -26.1923 9 16 16 0.94 0.38 0.45 0.73 - yes excluded; geometry warning; 15 clashes; 2 protein clashes; high strain Δ 36.5 Open pose
427 57.74986307220915 -0.731786 -23.28 8 17 17 1.00 0.38 0.45 0.64 - yes excluded; geometry warning; 16 clashes; 2 protein clashes Open pose
437 58.08638265412408 -0.620619 -22.0955 6 15 14 0.82 0.38 0.36 0.36 - yes excluded; geometry warning; 15 clashes; 2 protein clashes Open pose
430 58.375154963452374 -0.676931 -24.3561 9 17 16 0.94 0.54 0.55 0.73 - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
439 58.52828421258951 -0.579561 -20.6537 7 16 15 0.88 0.46 0.36 0.36 - yes excluded; geometry warning; 21 clashes; 1 protein clash Open pose
446 58.86884397530222 -0.756783 -27.4346 9 17 15 0.88 0.46 0.45 0.73 - yes excluded; geometry warning; 18 clashes; 2 protein clashes Open pose
429 58.87914223309836 -0.73963 -25.8671 8 17 16 0.94 0.38 0.36 0.45 - yes excluded; geometry warning; 17 clashes; 3 protein clashes Open pose
438 59.409524322501355 -0.544839 -18.7211 4 17 15 0.88 0.31 0.27 0.27 - yes excluded; geometry warning; 18 clashes; 3 protein clashes Open pose
443 59.45735082743835 -0.744358 -23.943 7 14 14 0.82 0.31 0.27 0.45 - yes excluded; geometry warning; 20 clashes; 2 protein clashes Open pose
442 59.678312608618334 -0.724793 -28.5947 6 18 17 1.00 0.23 0.27 0.45 - yes excluded; geometry warning; 17 clashes; 3 protein clashes Open pose
431 59.70121690571749 -0.71498 -21.6806 8 19 17 1.00 0.38 0.45 0.64 - yes excluded; geometry warning; 17 clashes; 3 protein clashes Open pose
435 60.00364164573856 -0.525853 -11.6241 5 13 13 0.76 0.23 0.18 0.27 - yes excluded; geometry warning; 17 clashes; 3 protein clashes Open pose
434 60.11224438374638 -0.557823 -21.1795 4 15 13 0.76 0.23 0.27 0.27 - yes excluded; geometry warning; 18 clashes; 3 protein clashes Open pose
441 60.37311276366404 -0.746626 -23.5038 8 16 15 0.88 0.31 0.27 0.55 - yes excluded; geometry warning; 18 clashes; 3 protein clashes Open pose
425 60.391893977874695 -0.835326 -23.0298 8 18 17 1.00 0.38 0.45 0.64 - yes excluded; geometry warning; 18 clashes; 3 protein clashes Open pose
444 61.05202956463444 -0.737491 -19.8314 9 15 15 0.88 0.38 0.45 0.73 - yes excluded; geometry warning; 17 clashes; 4 protein clashes Open pose
424 61.12266753406195 -0.788596 -25.9011 8 17 17 1.00 0.38 0.45 0.64 - yes excluded; geometry warning; 17 clashes; 4 protein clashes Open pose
432 61.2454451079955 -0.641996 -20.5793 4 13 13 0.76 0.31 0.36 0.36 - yes excluded; geometry warning; 18 clashes; 4 protein clashes Open pose
436 61.43502478623467 -0.502681 -8.5163 5 14 13 0.76 0.31 0.27 0.27 - yes excluded; geometry warning; 18 clashes; 4 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

Expert medicinal chemistry analysis powered by Claude.

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