FAIRMol

OSA_Lib_301

ID 112

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (56)
2D structure

SMILES: C[N@@H+](Cc1ccc(N)cc1)[C@]12CNC[C@H]([C@@H](c3ccccc3)C1)[C@@H](c1ccccc1)C2

Formula: C28H34N3+ | MW: 412.6010000000001

LogP: 3.603100000000002 | TPSA: 42.489999999999995

HBA/HBD: 2/3 | RotB: 5

InChIKey: DZUYHIBUHDXHBA-BIYDSLDMSA-O

Recognized patterns

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

Bio motif

H-bond donor ×3 Gatekeeper aromatic ×3 Ionizable base ×2

Functional group

Primary amine Secondary amine

Ring system

Benzene ×3 Cyclohexane Azepane ×2
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.859971-
DOCK_BASE_INTER_RANK-0.873469-
DOCK_BASE_INTER_RANK-0.921145-
DOCK_BASE_INTER_RANK-0.716963-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID12-
DOCK_FINAL_RANK3.979237-
DOCK_FINAL_RANK2.993122-
DOCK_FINAL_RANK1.997837-
DOCK_FINAL_RANK4.032057-
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:ALA101-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ARG481-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:ASP471-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS511-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1351-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE3831-
DOCK_IFP::A:PHE551-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:SER441-
DOCK_IFP::A:SER601-
DOCK_IFP::A:SER861-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR1801-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:THR2851-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR831-
DOCK_IFP::A:TRP471-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:TYR341-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL3361-
DOCK_IFP::A:VAL871-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE551-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PHE911-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:SER441-
DOCK_IFP::B:SER861-
DOCK_IFP::B:THR1801-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.616879-
DOCK_MAX_CLASH_OVERLAP0.616004-
DOCK_MAX_CLASH_OVERLAP0.615965-
DOCK_MAX_CLASH_OVERLAP0.616868-
DOCK_POSE_COUNT16-
DOCK_POSE_COUNT12-
DOCK_POSE_COUNT12-
DOCK_POSE_COUNT16-
DOCK_PRE_RANK3.812239-
DOCK_PRE_RANK2.805833-
DOCK_PRE_RANK1.873422-
DOCK_PRE_RANK3.743736-
DOCK_PRIMARY_POSE_ID1754-
DOCK_PRIMARY_POSE_ID5147-
DOCK_PRIMARY_POSE_ID15978-
DOCK_PRIMARY_POSE_ID28811-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T02-
DOCK_REPORT_IDdockmulti_91311c650f2e_T03-
DOCK_REPORT_IDdockmulti_91311c650f2e_T09-
DOCK_REPORT_IDdockmulti_91311c650f2e_T14-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE135;A:PHE32;A:PHE35;A:PRO27;A:SER60;A:THR137;A:THR57;A:TYR122;A:TYR34;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG48;A:ASP52;A:ILE45;A:LEU94;A:MET53;A:NDP301;A:PHE55;A:PHE56;A:PHE91;A:PRO88;A:SER44;A:SER86;A:THR180;A:THR83;A:TRP47;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL87-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ASP52;B:ILE45;B:LEU94;B:MET53;B:PHE55;B:PHE56;B:PHE91;B:PRO88;B:SER44;B:SER86;B:THR180;B:THR83;B:TRP47;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ARG242;A:ARG337;A:ASP243;A:ASP385;A:ASP47;A:GLU384;A:LEU339;A:LYS51;A:PHE383;A:SER282;A:THR241;A:THR285;A:VAL336-
DOCK_SCAFFOLDc1ccc(C[NH2+]C23CNCC(C(c4ccccc4)C2)C(c2ccccc2)C3)cc1-
DOCK_SCAFFOLDc1ccc(C[NH2+]C23CNCC(C(c4ccccc4)C2)C(c2ccccc2)C3)cc1-
DOCK_SCAFFOLDc1ccc(C[NH2+]C23CNCC(C(c4ccccc4)C2)C(c2ccccc2)C3)cc1-
DOCK_SCAFFOLDc1ccc(C[NH2+]C23CNCC(C(c4ccccc4)C2)C(c2ccccc2)C3)cc1-
DOCK_SCORE-25.777800-
DOCK_SCORE-26.405200-
DOCK_SCORE-29.428700-
DOCK_SCORE-19.927700-
DOCK_SCORE_INTER-26.659100-
DOCK_SCORE_INTER-27.077500-
DOCK_SCORE_INTER-28.555500-
DOCK_SCORE_INTER-22.225900-
DOCK_SCORE_INTER_KCAL-6.367419-
DOCK_SCORE_INTER_KCAL-6.467353-
DOCK_SCORE_INTER_KCAL-6.820367-
DOCK_SCORE_INTER_KCAL-5.308567-
DOCK_SCORE_INTER_NORM-0.859971-
DOCK_SCORE_INTER_NORM-0.873469-
DOCK_SCORE_INTER_NORM-0.921145-
DOCK_SCORE_INTER_NORM-0.716963-
DOCK_SCORE_INTRA0.881335-
DOCK_SCORE_INTRA0.672322-
DOCK_SCORE_INTRA-0.873203-
DOCK_SCORE_INTRA2.298190-
DOCK_SCORE_INTRA_KCAL0.210503-
DOCK_SCORE_INTRA_KCAL0.160581-
DOCK_SCORE_INTRA_KCAL-0.208561-
DOCK_SCORE_INTRA_KCAL0.548913-
DOCK_SCORE_INTRA_NORM0.028430-
DOCK_SCORE_INTRA_NORM0.021688-
DOCK_SCORE_INTRA_NORM-0.028168-
DOCK_SCORE_INTRA_NORM0.074135-
DOCK_SCORE_KCAL-6.156924-
DOCK_SCORE_KCAL-6.306776-
DOCK_SCORE_KCAL-7.028927-
DOCK_SCORE_KCAL-4.759651-
DOCK_SCORE_NORM-0.831541-
DOCK_SCORE_NORM-0.851781-
DOCK_SCORE_NORM-0.949313-
DOCK_SCORE_NORM-0.642828-
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_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_T02_top1000.sdf-
DOCK_SOURCE_FILEresults_T03_top1000.sdf-
DOCK_SOURCE_FILEresults_T09_top1000.sdf-
DOCK_SOURCE_FILEresults_T14_top1000.sdf-
DOCK_SOURCE_FORMULAC28H34N3+-
DOCK_SOURCE_FORMULAC28H34N3+-
DOCK_SOURCE_FORMULAC28H34N3+-
DOCK_SOURCE_FORMULAC28H34N3+-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_LOGP3.603100-
DOCK_SOURCE_LOGP3.603100-
DOCK_SOURCE_LOGP3.603100-
DOCK_SOURCE_LOGP3.603100-
DOCK_SOURCE_MW412.601000-
DOCK_SOURCE_MW412.601000-
DOCK_SOURCE_MW412.601000-
DOCK_SOURCE_MW412.601000-
DOCK_SOURCE_NAMEOSA_Lib_301-
DOCK_SOURCE_NAMEOSA_Lib_301-
DOCK_SOURCE_NAMEOSA_Lib_301-
DOCK_SOURCE_NAMEOSA_Lib_301-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_TPSA42.490000-
DOCK_SOURCE_TPSA42.490000-
DOCK_SOURCE_TPSA42.490000-
DOCK_SOURCE_TPSA42.490000-
DOCK_STRAIN_DELTA14.783296-
DOCK_STRAIN_DELTA15.121492-
DOCK_STRAIN_DELTA14.073588-
DOCK_STRAIN_DELTA16.805357-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
DOCK_TARGETT03-
DOCK_TARGETT09-
DOCK_TARGETT14-
EXACT_MASS412.27472450808995Da
FORMULAC28H34N3+-
HBA2-
HBD3-
LOGP3.603100000000002-
MOL_WEIGHT412.6010000000001g/mol
QED_SCORE0.5607205705393374-
ROTATABLE_BONDS5-
TPSA42.489999999999995A^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
T09 T09 dockmulti_91311c650f2e_T09 12
native pose available
 1.9978372757940128 -29.4287 18 0.86 - Best pose
T03 T03 dockmulti_91311c650f2e_T03 12
native pose available
 2.9931221083400477 -26.4052 17 0.85 - Best pose
T02 T02 dockmulti_91311c650f2e_T02 16
native pose available
 3.9792366438808005 -25.7778 17 0.81 - Best pose
T14 T14 dockmulti_91311c650f2e_T14 16
native pose available
 4.032057168531479 -19.9277 8 0.53 - Best pose
T09 — T09 12 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
781 1.9978372757940128 -0.921145 -29.4287 2 20 18 0.86 0.14 0.17 0.17 - no geometry warning; 12 clashes; 1 protein contact clash; moderate strain Δ 14.1 Open pose
782 2.533596921911874 -0.921748 -28.2136 4 19 17 0.81 0.14 0.17 0.17 - no geometry warning; 14 clashes; 1 protein contact clash; moderate strain Δ 15.5 Open pose
788 3.1310886302867122 -0.827098 -24.257 4 17 13 0.62 0.00 0.17 0.17 - no geometry warning; 15 clashes; 2 protein contact clashes; moderate strain Δ 16.4 Open pose
780 3.265532504504202 -0.798249 -24.6308 3 16 12 0.57 0.00 0.17 0.17 - no geometry warning; 15 clashes; 2 protein contact clashes; moderate strain Δ 16.2 Open pose
777 3.441115744209105 -0.917933 -26.7073 4 20 18 0.86 0.14 0.17 0.17 - no geometry warning; 16 clashes; 3 protein contact clashes; moderate strain Δ 15.5 Open pose
779 6.787311916397362 -0.606165 -19.4474 1 12 6 0.29 0.00 0.00 0.00 - no geometry warning; 15 clashes; 13 protein contact clashes; moderate strain Δ 18.7 Open pose
784 53.564558372931785 -0.812979 -20.6929 4 19 16 0.76 0.29 0.33 0.33 - no geometry warning; 15 clashes; 4 protein contact clashes Open pose
787 53.67680727428948 -0.673438 -18.8087 4 17 12 0.57 0.00 0.00 0.00 - no geometry warning; 16 clashes; 4 protein contact clashes Open pose
786 54.04677572997991 -0.598996 -12.801 1 15 12 0.57 0.00 0.00 0.00 - no geometry warning; 15 clashes; 4 protein contact clashes Open pose
785 55.2603257181012 -0.586427 -19.2442 3 12 6 0.29 0.14 0.17 0.17 - no geometry warning; 13 clashes; 10 protein contact clashes Open pose
783 54.8612058784458 -0.79955 -18.7703 3 18 14 0.67 0.14 0.17 0.17 - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
778 59.04010748253166 -0.777604 -20.5358 3 20 17 0.81 0.00 0.00 0.00 - yes excluded; geometry warning; 17 clashes; 2 protein clashes Open pose
T03 — T03 12 poses · report dockmulti_91311c650f2e_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
1829 2.9931221083400477 -0.873469 -26.4052 2 21 17 0.85 0.14 0.20 0.20 - no geometry warning; 14 clashes; 2 protein contact clashes; moderate strain Δ 15.1 Open pose
1826 3.9495757118785875 -0.736786 -21.4373 2 19 15 0.75 0.00 0.00 0.00 - no geometry warning; 15 clashes; 4 protein contact clashes; moderate strain Δ 17.8 Open pose
1825 4.279348915782772 -0.943162 -27.6313 5 20 17 0.85 0.14 0.20 0.20 - no geometry warning; 14 clashes; 7 protein contact clashes; moderate strain Δ 15.7 Open pose
1828 4.3149360812991935 -0.838278 -24.1959 2 16 12 0.60 0.00 0.00 0.00 - no geometry warning; 15 clashes; 5 protein contact clashes; moderate strain Δ 18.8 Open pose
1832 4.441553649801284 -0.717861 -17.2681 2 18 15 0.75 0.14 0.20 0.20 - no geometry warning; 15 clashes; 4 protein contact clashes; high strain Δ 21.3 Open pose
1831 4.5193806884575345 -0.808383 -21.5215 4 19 17 0.85 0.14 0.20 0.20 - no geometry warning; 14 clashes; 7 protein contact clashes; moderate strain Δ 17.0 Open pose
1830 54.67782436667223 -0.812373 -24.5115 0 15 14 0.70 0.00 0.00 0.00 - no geometry warning; 14 clashes; 9 protein contact clashes Open pose
1827 54.847368800354936 -0.807997 -25.1286 1 19 15 0.75 0.14 0.20 0.20 - no geometry warning; 15 clashes; 8 protein contact clashes Open pose
1834 54.92085665487603 -0.791554 -24.2396 1 14 12 0.60 0.00 0.00 0.00 - no geometry warning; 14 clashes; 9 protein contact clashes Open pose
1835 55.767703227778554 -0.857885 -23.904 2 18 16 0.80 0.14 0.20 0.20 - no geometry warning; 14 clashes; 12 protein contact clashes Open pose
1833 55.01168245154693 -0.853035 -24.8836 3 21 16 0.80 0.14 0.20 0.20 - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
1836 56.690371022616006 -0.78629 -22.4903 1 15 13 0.65 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
T02 — T02 16 poses · report dockmulti_91311c650f2e_T02
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
1754 3.9792366438808005 -0.859971 -25.7778 4 21 17 0.81 0.20 0.20 0.20 - no geometry warning; 14 clashes; 5 protein contact clashes; moderate strain Δ 14.8 Open pose
1764 4.151625543660925 -0.814627 -23.905 4 23 19 0.90 0.20 0.20 0.20 - no geometry warning; 14 clashes; 6 protein contact clashes; moderate strain Δ 13.6 Open pose
1760 4.560081776567226 -0.77446 -23.3611 3 20 13 0.62 0.00 0.00 0.00 - no geometry warning; 14 clashes; 6 protein contact clashes; moderate strain Δ 18.8 Open pose
1757 5.052094466994591 -0.860409 -25.4476 3 19 17 0.81 0.00 0.00 0.00 - no geometry warning; 15 clashes; 8 protein contact clashes; moderate strain Δ 16.8 Open pose
1761 5.886489481651384 -0.87057 -24.2016 3 19 16 0.76 0.00 0.00 0.00 - no geometry warning; 16 clashes; 11 protein contact clashes; moderate strain Δ 15.6 Open pose
1758 54.855951870729356 -0.702871 -19.8238 2 17 14 0.67 0.20 0.40 0.40 - no geometry warning; 16 clashes; 7 protein contact clashes Open pose
1759 55.096515544169954 -0.799239 -22.1817 3 23 20 0.95 0.20 0.20 0.20 - no geometry warning; 15 clashes; 9 protein contact clashes Open pose
1749 5.794795397033865 -0.826408 -22.5046 2 20 17 0.81 0.20 0.20 0.20 - yes excluded; geometry warning; 16 clashes; 1 protein clash; moderate strain Δ 17.9 Open pose
1751 6.032739456594864 -0.692176 -21.6605 2 18 14 0.67 0.20 0.20 0.20 - yes excluded; geometry warning; 14 clashes; 1 protein clash; moderate strain Δ 17.7 Open pose
1762 6.270614376062325 -0.721161 -21.4008 0 16 16 0.76 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 1 protein clash; moderate strain Δ 16.7 Open pose
1752 6.870864727145115 -0.820167 -23.14 4 21 18 0.86 0.20 0.20 0.20 - yes excluded; geometry warning; 16 clashes; 1 protein clash; moderate strain Δ 17.3 Open pose
1753 55.20796225671282 -0.885557 -26.2468 2 21 18 0.86 0.20 0.20 0.20 - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
1756 55.966803159544554 -0.753323 -21.324 2 19 15 0.71 0.20 0.20 0.20 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
1763 56.6831693708508 -0.876576 -26.8133 3 19 16 0.76 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
1750 57.03817147908337 -0.825966 -24.1201 5 22 18 0.86 0.20 0.20 0.20 - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
1755 58.134351248473855 -0.784528 -22.5979 5 22 18 0.86 0.20 0.20 0.20 - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
T14 — T14 16 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
790 4.032057168531479 -0.716963 -19.9277 5 13 8 0.53 0.17 0.40 0.40 - no geometry warning; 15 clashes; 4 protein contact clashes; moderate strain Δ 16.8 Open pose
800 5.084512171524913 -0.674114 -19.9778 4 8 7 0.47 0.17 0.40 0.40 - no geometry warning; 15 clashes; 8 protein contact clashes; moderate strain Δ 14.1 Open pose
793 5.1197876799294635 -0.723476 -23.7123 6 14 8 0.53 0.17 0.40 0.40 - no geometry warning; 13 clashes; 9 protein contact clashes; moderate strain Δ 16.2 Open pose
792 5.254857512701418 -0.71046 -20.4273 5 10 8 0.53 0.00 0.40 0.40 - no geometry warning; 13 clashes; 9 protein contact clashes; moderate strain Δ 18.4 Open pose
788 5.550103358865793 -0.656989 -20.1125 3 10 8 0.53 0.00 0.20 0.20 - yes excluded; geometry warning; 15 clashes; 1 protein clash; moderate strain Δ 15.4 Open pose
799 6.1421893403205505 -0.735646 -21.7795 3 10 8 0.53 0.00 0.20 0.20 - yes excluded; geometry warning; 14 clashes; 1 protein clash; moderate strain Δ 16.0 Open pose
787 6.286651579049777 -0.761916 -23.8427 3 10 8 0.53 0.00 0.20 0.20 - yes excluded; geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 17.0 Open pose
786 6.321310324299907 -0.57075 -16.3736 3 15 8 0.53 0.17 0.20 0.20 - yes excluded; geometry warning; 16 clashes; 1 protein clash; moderate strain Δ 19.4 Open pose
797 6.999121706122124 -0.736265 -22.8481 5 10 7 0.47 0.17 0.40 0.40 - yes excluded; geometry warning; 14 clashes; 2 protein clashes; moderate strain Δ 14.8 Open pose
791 55.64376892126219 -0.614432 -15.5825 6 10 8 0.53 0.33 0.40 0.40 - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
789 55.793150629192446 -0.632772 -19.5833 4 14 11 0.73 0.33 0.40 0.40 - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
794 56.211674027946444 -0.714784 -18.7298 4 16 8 0.53 0.17 0.40 0.40 - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
796 56.65950225656487 -0.588662 -17.2028 5 16 9 0.60 0.33 0.40 0.40 - yes excluded; geometry warning; 14 clashes; 2 protein clashes Open pose
795 56.70899208371446 -0.66242 -19.9147 4 16 9 0.60 0.17 0.40 0.40 - yes excluded; geometry warning; 14 clashes; 2 protein clashes Open pose
798 57.14024754636009 -0.690992 -20.6026 5 11 7 0.47 0.17 0.40 0.40 - yes excluded; geometry warning; 14 clashes; 2 protein clashes Open pose
785 59.76803533828972 -0.557906 -15.8193 2 12 7 0.47 0.00 0.00 0.00 - yes excluded; geometry warning; 16 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

Expert medicinal chemistry analysis powered by Claude.

Click Run Analysis to generate an AI-powered structural decomposition.
Requires ANTHROPIC_API_KEY environment variable.