FAIRMol

OSA_Lib_303

ID 76

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (48)
2D structure

SMILES: C[N@H+](Cc1cccnc1)[C@]12CNC[C@H]([C@@H](c3ccccc3)C1)[C@@H](c1ccccc1)C2

Formula: C27H32N3+ | MW: 398.5740000000001

LogP: 3.4159000000000015 | TPSA: 29.36

HBA/HBD: 2/2 | RotB: 5

InChIKey: AZRHNYGUVVTSBT-FPCALVHFSA-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 donor ×2 Gatekeeper aromatic ×2 Ionizable base

Functional group

Secondary amine

Ring system

Benzene ×2 Pyridine Cyclohexane Azepane ×2
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.772999-
DOCK_BASE_INTER_RANK-0.815061-
DOCK_BASE_INTER_RANK-1.077780-
DOCK_BASE_INTER_RANK-0.729517-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID14-
DOCK_FINAL_RANK3.573288-
DOCK_FINAL_RANK3.872191-
DOCK_FINAL_RANK4.202653-
DOCK_FINAL_RANK3.660722-
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:ALA2091-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG481-
DOCK_IFP::A:ASN911-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:GLY661-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU2631-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET701-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1671-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER601-
DOCK_IFP::A:SER861-
DOCK_IFP::A:SER861-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR831-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP471-
DOCK_IFP::A:TRP921-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR341-
DOCK_IFP::A:TYR691-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL871-
DOCK_IFP::A:VAL881-
DOCK_IFP::A:VAL91-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.649974-
DOCK_MAX_CLASH_OVERLAP0.649919-
DOCK_MAX_CLASH_OVERLAP0.649889-
DOCK_MAX_CLASH_OVERLAP0.651404-
DOCK_POSE_COUNT12-
DOCK_POSE_COUNT16-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT12-
DOCK_PRE_RANK3.413979-
DOCK_PRE_RANK3.740017-
DOCK_PRE_RANK3.768483-
DOCK_PRE_RANK3.325811-
DOCK_PRIMARY_POSE_ID1774-
DOCK_PRIMARY_POSE_ID5180-
DOCK_PRIMARY_POSE_ID13519-
DOCK_PRIMARY_POSE_ID37145-
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_T08-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR137;A:TYR122;A:TYR34;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG48;A:ILE45;A:LEU94;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO88;A:SER86;A:THR83;A:TRP47;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL87-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU209;A:LEU263;A:MET163;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO167;A:PRO210;A:SER207;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA67;A:ALA90;A:ASN91;A:GLY66;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PRO187;A:PRO212;A:PRO213;A:SER86;A:TRP92;A:TYR210;A:TYR69;A:VAL88-
DOCK_SCAFFOLDc1ccc(C2CC3([NH2+]Cc4cccnc4)CNCC2C(c2ccccc2)C3)cc1-
DOCK_SCAFFOLDc1ccc(C2CC3([NH2+]Cc4cccnc4)CNCC2C(c2ccccc2)C3)cc1-
DOCK_SCAFFOLDc1ccc(C2CC3([NH2+]Cc4cccnc4)CNCC2C(c2ccccc2)C3)cc1-
DOCK_SCAFFOLDc1ccc(C2CC3(NCc4cccnc4)C[NH2+]CC2C(c2ccccc2)C3)cc1-
DOCK_SCORE-21.900400-
DOCK_SCORE-23.240000-
DOCK_SCORE-24.167900-
DOCK_SCORE-21.585800-
DOCK_SCORE_INTER-23.190000-
DOCK_SCORE_INTER-24.451800-
DOCK_SCORE_INTER-32.333300-
DOCK_SCORE_INTER-21.885500-
DOCK_SCORE_INTER_KCAL-5.538839-
DOCK_SCORE_INTER_KCAL-5.840215-
DOCK_SCORE_INTER_KCAL-7.722679-
DOCK_SCORE_INTER_KCAL-5.227264-
DOCK_SCORE_INTER_NORM-0.772999-
DOCK_SCORE_INTER_NORM-0.815061-
DOCK_SCORE_INTER_NORM-1.077780-
DOCK_SCORE_INTER_NORM-0.729517-
DOCK_SCORE_INTRA1.289610-
DOCK_SCORE_INTRA1.211840-
DOCK_SCORE_INTRA8.165390-
DOCK_SCORE_INTRA0.299739-
DOCK_SCORE_INTRA_KCAL0.308018-
DOCK_SCORE_INTRA_KCAL0.289443-
DOCK_SCORE_INTRA_KCAL1.950271-
DOCK_SCORE_INTRA_KCAL0.071591-
DOCK_SCORE_INTRA_NORM0.042987-
DOCK_SCORE_INTRA_NORM0.040395-
DOCK_SCORE_INTRA_NORM0.272180-
DOCK_SCORE_INTRA_NORM0.009991-
DOCK_SCORE_KCAL-5.230823-
DOCK_SCORE_KCAL-5.550781-
DOCK_SCORE_KCAL-5.772406-
DOCK_SCORE_KCAL-5.155682-
DOCK_SCORE_NORM-0.730013-
DOCK_SCORE_NORM-0.774666-
DOCK_SCORE_NORM-0.805596-
DOCK_SCORE_NORM-0.719526-
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_T08_top1000.sdf-
DOCK_SOURCE_FILEresults_T16_top1000.sdf-
DOCK_SOURCE_FORMULAC27H32N3+-
DOCK_SOURCE_FORMULAC27H32N3+-
DOCK_SOURCE_FORMULAC27H32N3+-
DOCK_SOURCE_FORMULAC27H32N3+-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_LOGP3.415900-
DOCK_SOURCE_LOGP3.415900-
DOCK_SOURCE_LOGP3.415900-
DOCK_SOURCE_LOGP3.806800-
DOCK_SOURCE_MW398.574000-
DOCK_SOURCE_MW398.574000-
DOCK_SOURCE_MW398.574000-
DOCK_SOURCE_MW398.574000-
DOCK_SOURCE_NAMEOSA_Lib_303-
DOCK_SOURCE_NAMEOSA_Lib_303-
DOCK_SOURCE_NAMEOSA_Lib_303-
DOCK_SOURCE_NAMEOSA_Lib_303-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_TPSA29.360000-
DOCK_SOURCE_TPSA29.360000-
DOCK_SOURCE_TPSA29.360000-
DOCK_SOURCE_TPSA32.740000-
DOCK_STRAIN_DELTA14.655152-
DOCK_STRAIN_DELTA14.202906-
DOCK_STRAIN_DELTA19.236170-
DOCK_STRAIN_DELTA17.581840-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
DOCK_TARGETT03-
DOCK_TARGETT08-
DOCK_TARGETT16-
EXACT_MASS398.25907444408995Da
FORMULAC27H32N3+-
HBA2-
HBD2-
LOGP3.4159000000000015-
MOL_WEIGHT398.5740000000001g/mol
QED_SCORE0.6896919132561389-
ROTATABLE_BONDS5-
TPSA29.36A^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
T02 T02 dockmulti_91311c650f2e_T02 12
native pose available
 3.573288050063608 -21.9004 17 0.81 - Best pose
T16 T16 dockmulti_91311c650f2e_T16 12
native pose available
 3.660721520100676 -21.5858 8 0.67 - Best pose
T03 T03 dockmulti_91311c650f2e_T03 16
native pose available
 3.87219139404224 -23.24 15 0.75 - Best pose
T08 T08 dockmulti_91311c650f2e_T08 8
native pose available
 4.2026533814878615 -24.1679 14 0.74 - Best pose
T02 — T02 12 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
1774 3.573288050063608 -0.772999 -21.9004 2 20 17 0.81 0.00 0.00 0.00 - no geometry warning; 13 clashes; 4 protein contact clashes; moderate strain Δ 14.7 Open pose
1775 4.083144695775258 -0.728624 -21.6912 1 16 14 0.67 0.00 0.00 0.00 - no geometry warning; 14 clashes; 5 protein contact clashes; moderate strain Δ 15.4 Open pose
1769 4.306591512368701 -0.764589 -21.6771 1 17 14 0.67 0.00 0.00 0.00 - no geometry warning; 15 clashes; 5 protein contact clashes; moderate strain Δ 16.5 Open pose
1772 5.084244868679373 -0.720538 -19.5788 1 17 14 0.67 0.00 0.00 0.00 - no geometry warning; 14 clashes; 8 protein contact clashes; moderate strain Δ 18.7 Open pose
1770 5.539903271014922 -0.661452 -20.0834 1 17 15 0.71 0.20 0.20 0.20 - no geometry warning; 16 clashes; 9 protein contact clashes; moderate strain Δ 15.2 Open pose
1777 5.827949941320511 -0.826804 -24.4048 1 20 19 0.90 0.20 0.20 0.20 - no geometry warning; 13 clashes; 11 protein contact clashes; high strain Δ 20.4 Open pose
1780 55.80983335278023 -0.740289 -22.3618 0 20 19 0.90 0.00 0.00 0.00 - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
1779 55.99983980577713 -0.680155 -19.0918 1 17 14 0.67 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
1778 56.779784950041396 -0.739517 -20.636 2 19 18 0.86 0.20 0.20 0.20 - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
1776 56.85110481560109 -0.694955 -18.2006 0 19 16 0.76 0.00 0.00 0.00 - yes excluded; geometry warning; 12 clashes; 2 protein clashes Open pose
1771 57.31615126997281 -0.932011 -24.247 2 18 16 0.76 0.20 0.20 0.20 - yes excluded; geometry warning; 15 clashes; 2 protein clashes Open pose
1773 58.49758287988025 -0.763956 -24.47 1 18 17 0.81 0.20 0.20 0.20 - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
T16 — T16 12 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
2504 3.660721520100676 -0.729517 -21.5858 1 17 8 0.67 - - - - no geometry warning; 13 clashes; 4 protein contact clashes; moderate strain Δ 17.6 Open pose
2510 4.1921996790157605 -0.70955 -21.5318 1 16 7 0.58 - - - - no geometry warning; 13 clashes; 6 protein contact clashes; moderate strain Δ 18.7 Open pose
2512 4.9499879180043935 -0.533637 -15.8118 1 14 7 0.58 - - - - no geometry warning; 14 clashes; 7 protein contact clashes; moderate strain Δ 18.3 Open pose
2515 5.08998407023543 -0.723521 -21.8715 2 17 8 0.67 - - - - no geometry warning; 13 clashes; 9 protein contact clashes; moderate strain Δ 15.0 Open pose
2507 6.028855781518878 -0.674504 -18.8887 2 13 7 0.58 - - - - no geometry warning; 13 clashes; 12 protein contact clashes; moderate strain Δ 15.9 Open pose
2513 56.752684427219364 -0.511399 -15.524 1 12 8 0.67 - - - - no geometry warning; 16 clashes; 13 protein contact clashes Open pose
2505 7.663017115939302 -0.746292 -21.2169 4 13 7 0.58 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash; moderate strain Δ 19.0 Open pose
2509 55.63878368400333 -0.708493 -20.9189 1 17 8 0.67 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
2508 55.73331777063794 -0.650146 -18.1186 4 13 9 0.75 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
2514 56.14429881458122 -0.634465 -17.5186 2 12 7 0.58 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
2511 56.836178833386235 -0.837185 -23.5688 3 16 7 0.58 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
2506 57.52170037018265 -0.793715 -22.691 3 15 6 0.50 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
T03 — T03 16 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
1862 3.87219139404224 -0.815061 -23.24 1 17 15 0.75 0.00 0.00 0.00 - no geometry warning; 12 clashes; 6 protein contact clashes; moderate strain Δ 14.2 Open pose
1859 4.044797902455198 -0.841637 -24.6125 2 16 13 0.65 0.29 0.20 0.20 - no geometry warning; 13 clashes; 6 protein contact clashes; moderate strain Δ 16.3 Open pose
1853 4.10184010020892 -0.880758 -27.1162 2 20 17 0.85 0.29 0.20 0.20 - no geometry warning; 12 clashes; 7 protein contact clashes; moderate strain Δ 16.4 Open pose
1867 4.119210628346155 -0.827872 -25.7791 2 19 16 0.80 0.29 0.20 0.20 - no geometry warning; 13 clashes; 6 protein contact clashes; moderate strain Δ 15.3 Open pose
1856 4.44984162506596 -0.826813 -25.0381 2 19 16 0.80 0.29 0.20 0.20 - no geometry warning; 13 clashes; 7 protein contact clashes; moderate strain Δ 16.3 Open pose
1865 4.489069700446324 -0.853108 -26.2028 2 16 13 0.65 0.29 0.20 0.20 - no geometry warning; 14 clashes; 7 protein contact clashes; moderate strain Δ 16.5 Open pose
1857 4.60207313262103 -0.870965 -25.5233 2 19 16 0.80 0.29 0.20 0.20 - no geometry warning; 15 clashes; 7 protein contact clashes; moderate strain Δ 15.9 Open pose
1860 4.941176211073369 -0.814242 -23.1829 1 19 15 0.75 0.00 0.00 0.00 - no geometry warning; 15 clashes; 8 protein contact clashes; moderate strain Δ 14.3 Open pose
1861 54.23584161740301 -0.866582 -27.591 2 19 16 0.80 0.29 0.20 0.20 - no geometry warning; 11 clashes; 9 protein contact clashes Open pose
1855 7.426943019173197 -0.821617 -22.7875 1 15 13 0.65 0.00 0.00 0.00 - yes excluded; geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 19.5 Open pose
1868 53.97468230510326 -0.855091 -27.5803 1 14 10 0.50 0.00 0.00 0.00 - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
1866 55.06104951731334 -0.84078 -25.006 1 16 12 0.60 0.00 0.00 0.00 - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
1863 57.59809028730185 -0.89876 -26.375 3 18 15 0.75 0.29 0.20 0.20 - yes excluded; geometry warning; 15 clashes; 2 protein clashes Open pose
1854 57.75508683658262 -0.974356 -27.3918 2 18 15 0.75 0.29 0.20 0.20 - yes excluded; geometry warning; 16 clashes; 2 protein clashes Open pose
1864 58.08813499175179 -0.767908 -21.731 1 17 14 0.70 0.14 0.20 0.20 - yes excluded; geometry warning; 13 clashes; 2 protein clashes Open pose
1858 58.8597175338021 -0.981518 -26.8425 3 17 14 0.70 0.29 0.20 0.20 - yes excluded; geometry warning; 18 clashes; 2 protein clashes Open pose
T08 — T08 8 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
666 4.2026533814878615 -1.07778 -24.1679 3 17 14 0.74 0.00 0.20 0.20 - no geometry warning; 15 clashes; 5 protein contact clashes; moderate strain Δ 19.2 Open pose
672 5.609142162413652 -0.97887 -28.4095 0 18 14 0.74 0.00 0.00 0.00 - no geometry warning; 14 clashes; 11 protein contact clashes; moderate strain Δ 17.1 Open pose
670 6.069152296260166 -0.848161 -20.0064 2 20 15 0.79 0.17 0.20 0.20 - no geometry warning; 16 clashes; 10 protein contact clashes; high strain Δ 22.3 Open pose
671 55.84034710540824 -1.0461 -31.3666 3 16 13 0.68 0.00 0.00 0.00 - no geometry warning; 14 clashes; 13 protein contact clashes Open pose
669 57.88244178748334 -0.876207 -24.1328 3 16 15 0.79 0.00 0.20 0.40 - no geometry warning; 15 clashes; 19 protein contact clashes Open pose
665 56.26304349817779 -0.970114 -28.504 1 18 13 0.68 0.00 0.00 0.00 - yes excluded; geometry warning; 12 clashes; 1 protein clash Open pose
668 56.38329802096 -0.64718 -18.107 1 11 9 0.47 0.17 0.20 0.20 - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
667 60.42742215940044 -0.63983 -9.58648 2 20 14 0.74 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 1 protein clash 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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