FAIRMol

OSA_Lib_227

ID 530

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (88)
2D structure

SMILES: CN1CCN(CCC[N@@H+]2CC[C@@]3([NH+]4CCCC4)C[C@H](c4ccccc4)[C@@H]2[C@H](c2ccccc2)C3)CC1

Formula: C32H48N4+2 | MW: 488.7640000000003

LogP: 2.0600000000000036 | TPSA: 15.360000000000001

HBA/HBD: 2/2 | RotB: 7

InChIKey: SCRWMWINBILFRQ-MHMZCNEJSA-P

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern P-gp efflux flag Clear highlight

Bio motif

H-bond acceptor N ×2 H-bond donor ×2 Gatekeeper aromatic ×2 β-Turn mimetic ×2 P-gp efflux flag ×2

Functional group

Tertiary amine ×2

Ring system

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

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.659599-
DOCK_BASE_INTER_RANK-0.475481-
DOCK_BASE_INTER_RANK-0.539082-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT10.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID14-
DOCK_FINAL_RANK3.845712-
DOCK_FINAL_RANK2.616337-
DOCK_FINAL_RANK4.337824-
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:ALA2091-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG481-
DOCK_IFP::A:ASN911-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2151-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:LYS931-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET701-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:SER441-
DOCK_IFP::A:SER861-
DOCK_IFP::A:THR831-
DOCK_IFP::A:TRP471-
DOCK_IFP::A:TRP921-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL491-
DOCK_IFP::A:VAL871-
DOCK_IFP::A:VAL881-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:ASN2451-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.614947-
DOCK_MAX_CLASH_OVERLAP0.614897-
DOCK_MAX_CLASH_OVERLAP0.614673-
DOCK_POSE_COUNT24-
DOCK_POSE_COUNT40-
DOCK_POSE_COUNT24-
DOCK_PRE_RANK2.519140-
DOCK_PRE_RANK2.057926-
DOCK_PRE_RANK3.440779-
DOCK_PRIMARY_POSE_ID4911-
DOCK_PRIMARY_POSE_ID32866-
DOCK_PRIMARY_POSE_ID36758-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T03-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG48;A:ASP52;A:ILE45;A:LEU94;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO88;A:SER44;A:SER86;A:THR83;A:TRP47;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL49;A:VAL87-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA90;B:ARG74;B:ASN245;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PRO213;B:VAL88-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA90;A:ASN91;A:GLY214;A:GLY215;A:LYS211;A:LYS89;A:LYS93;A:MET70;A:PRO187;A:PRO212;A:PRO213;A:TRP92;A:TYR210;A:VAL88-
DOCK_SCAFFOLDc1ccc(C2CC3([NH+]4CCCC4)CC[NH+](CCCN4CCNCC4)C2C(c2ccccc2)C3)cc1-
DOCK_SCAFFOLDc1ccc(C2CC3([NH+]4CCCC4)CCN(CCCN4CC[NH2+]CC4)C2C(c2ccccc2)C3)cc1-
DOCK_SCAFFOLDc1ccc(C2CC3([NH+]4CCCC4)CC[NH+](CCCN4CCNCC4)C2C(c2ccccc2)C3)cc1-
DOCK_SCORE-22.577400-
DOCK_SCORE-17.048400-
DOCK_SCORE-18.148000-
DOCK_SCORE_INTER-23.745600-
DOCK_SCORE_INTER-17.117300-
DOCK_SCORE_INTER-19.407000-
DOCK_SCORE_INTER_KCAL-5.671542-
DOCK_SCORE_INTER_KCAL-4.088399-
DOCK_SCORE_INTER_KCAL-4.635284-
DOCK_SCORE_INTER_NORM-0.659599-
DOCK_SCORE_INTER_NORM-0.475481-
DOCK_SCORE_INTER_NORM-0.539082-
DOCK_SCORE_INTRA1.168190-
DOCK_SCORE_INTRA0.068883-
DOCK_SCORE_INTRA1.258940-
DOCK_SCORE_INTRA_KCAL0.279018-
DOCK_SCORE_INTRA_KCAL0.016452-
DOCK_SCORE_INTRA_KCAL0.300693-
DOCK_SCORE_INTRA_NORM0.032450-
DOCK_SCORE_INTRA_NORM0.001913-
DOCK_SCORE_INTRA_NORM0.034971-
DOCK_SCORE_KCAL-5.392522-
DOCK_SCORE_KCAL-4.071942-
DOCK_SCORE_KCAL-4.334577-
DOCK_SCORE_NORM-0.627149-
DOCK_SCORE_NORM-0.473568-
DOCK_SCORE_NORM-0.504112-
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_T03_top1000.sdf-
DOCK_SOURCE_FILEresults_T15_top1000.sdf-
DOCK_SOURCE_FILEresults_T16_top1000.sdf-
DOCK_SOURCE_FORMULAC32H48N4+2-
DOCK_SOURCE_FORMULAC32H48N4+2-
DOCK_SOURCE_FORMULAC32H48N4+2-
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_HEAVY_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_LOGP2.060000-
DOCK_SOURCE_LOGP2.060000-
DOCK_SOURCE_LOGP2.060000-
DOCK_SOURCE_MW488.764000-
DOCK_SOURCE_MW488.764000-
DOCK_SOURCE_MW488.764000-
DOCK_SOURCE_NAMEOSA_Lib_227-
DOCK_SOURCE_NAMEOSA_Lib_227-
DOCK_SOURCE_NAMEOSA_Lib_227-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_TPSA15.360000-
DOCK_SOURCE_TPSA15.360000-
DOCK_SOURCE_TPSA15.360000-
DOCK_STRAIN_DELTA34.109523-
DOCK_STRAIN_DELTA21.306852-
DOCK_STRAIN_DELTA26.950751-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT03-
DOCK_TARGETT15-
DOCK_TARGETT16-
EXACT_MASS488.38680037617996Da
FORMULAC32H48N4+2-
HBA2-
HBD2-
LOGP2.0600000000000036-
MOL_WEIGHT488.7640000000003g/mol
QED_SCORE0.6204729849855316-
ROTATABLE_BONDS7-
TPSA15.360000000000001A^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
T15 T15 dockmulti_91311c650f2e_T15 40
native pose available
 2.6163373679837068 -17.0484 7 0.54 - Best pose
T03 T03 dockmulti_91311c650f2e_T03 24
native pose available
 3.845711891364608 -22.5774 16 0.80 - Best pose
T16 T16 dockmulti_91311c650f2e_T16 24
native pose available
 4.337823868259857 -18.148 6 0.50 - Best pose
T15 — T15 40 poses · report dockmulti_91311c650f2e_T15
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
2024 2.6163373679837068 -0.475481 -17.0484 1 10 7 0.54 - - - - no geometry warning; 13 clashes; high strain Δ 21.3 Open pose
2027 3.4928885063625934 -0.563652 -20.526 2 17 11 0.85 - - - - no geometry warning; 12 clashes; 3 protein contact clashes; high strain Δ 21.4 Open pose
2022 3.6467519054413224 -0.529155 -19.1171 2 16 11 0.85 - - - - no geometry warning; 12 clashes; 3 protein contact clashes; high strain Δ 21.3 Open pose
2026 3.8327317138784225 -0.593881 -21.194 3 18 11 0.85 - - - - no geometry warning; 11 clashes; 5 protein contact clashes; high strain Δ 20.8 Open pose
2034 3.8403771272185705 -0.571289 -20.6928 2 13 9 0.69 - - - - no geometry warning; 11 clashes; 5 protein contact clashes; high strain Δ 21.4 Open pose
2029 3.9675236314669737 -0.540802 -15.9912 0 15 11 0.85 - - - - no geometry warning; 11 clashes; 3 protein contact clashes; high strain Δ 29.1 Open pose
2020 4.1558378619009915 -0.579178 -19.817 3 18 11 0.85 - - - - no geometry warning; 12 clashes; 5 protein contact clashes; high strain Δ 21.4 Open pose
2043 4.465568790512528 -0.644011 -23.27 0 17 10 0.77 - - - - no geometry warning; 11 clashes; 4 protein contact clashes; high strain Δ 35.9 Open pose
2042 4.639213180297254 -0.658543 -22.2159 2 13 9 0.69 - - - - no geometry warning; 13 clashes; 4 protein contact clashes; high strain Δ 33.6 Open pose
2017 4.748621834292094 -0.598823 -18.5389 3 17 10 0.77 - - - - no geometry warning; 13 clashes; 6 protein contact clashes; high strain Δ 22.6 Open pose
2032 4.829681039332907 -0.582487 -19.5389 3 15 9 0.69 - - - - no geometry warning; 13 clashes; 6 protein contact clashes; high strain Δ 22.8 Open pose
2055 4.906581392243264 -0.524325 -17.6536 1 13 7 0.54 - - - - no geometry warning; 15 clashes; 5 protein contact clashes; high strain Δ 24.0 Open pose
2052 4.954401352935739 -0.524482 -16.623 0 16 12 0.92 - - - - no geometry warning; 12 clashes; 6 protein contact clashes; high strain Δ 27.2 Open pose
2033 5.022981078201707 -0.492299 -13.004 2 15 10 0.77 - - - - no geometry warning; 15 clashes; 4 protein contact clashes; high strain Δ 29.8 Open pose
2050 6.062981219002463 -0.67796 -20.5511 2 17 11 0.85 - - - - no geometry warning; 13 clashes; 10 protein contact clashes; high strain Δ 28.6 Open pose
2030 6.092859177993964 -0.667293 -16.2962 2 15 10 0.77 - - - - no geometry warning; 16 clashes; 8 protein contact clashes; high strain Δ 28.3 Open pose
2041 6.292989815538051 -0.540223 -15.3932 1 15 11 0.85 - - - - no geometry warning; 14 clashes; 6 protein contact clashes; high strain Δ 45.9 Open pose
2038 54.225407014079906 -0.582244 -18.4704 0 16 10 0.77 - - - - no geometry warning; 12 clashes; 7 protein contact clashes Open pose
2019 54.27082013898979 -0.683853 -20.6161 2 16 10 0.77 - - - - no geometry warning; 15 clashes; 6 protein contact clashes Open pose
2023 54.51761680697442 -0.615697 -22.7562 2 15 12 0.92 - - - - no geometry warning; 11 clashes; 9 protein contact clashes Open pose
2025 54.5504332723274 -0.700134 -22.423 2 17 10 0.77 - - - - no geometry warning; 11 clashes; 9 protein contact clashes Open pose
2016 54.56861517971585 -0.642851 -20.1613 2 12 9 0.69 - - - - no geometry warning; 13 clashes; 8 protein contact clashes Open pose
2035 54.64292276207239 -0.486915 -15.9519 2 15 12 0.92 - - - - no geometry warning; 14 clashes; 7 protein contact clashes Open pose
2037 54.70442086450687 -0.570538 -22.5871 1 17 10 0.77 - - - - no geometry warning; 12 clashes; 9 protein contact clashes Open pose
2036 54.839280872714156 -0.611319 -21.9237 2 16 10 0.77 - - - - no geometry warning; 13 clashes; 9 protein contact clashes Open pose
2039 54.902038495601 -0.625934 -22.2033 2 14 11 0.85 - - - - no geometry warning; 13 clashes; 9 protein contact clashes Open pose
2040 55.16068785439058 -0.525451 -18.5236 2 14 9 0.69 - - - - no geometry warning; 15 clashes; 8 protein contact clashes Open pose
2048 55.30009342554581 -0.612143 -18.7004 4 13 9 0.69 - - - - no geometry warning; 14 clashes; 10 protein contact clashes Open pose
2046 55.52316687698773 -0.471934 -13.6649 1 16 9 0.69 - - - - no geometry warning; 14 clashes; 10 protein contact clashes Open pose
2028 5.814537516115726 -0.451253 -17.1767 2 13 9 0.69 - - - - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 23.5 Open pose
2053 54.35653394853977 -0.497156 -17.2232 4 14 8 0.62 - - - - yes excluded; geometry warning; 12 clashes; 1 protein clash Open pose
2051 54.812840320296125 -0.578085 -18.6726 1 14 9 0.69 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
2044 55.46849333103313 -0.657518 -19.4207 3 16 12 0.92 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
2054 55.72440581649079 -0.454059 -17.0965 0 16 12 0.92 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
2049 56.314780141210385 -0.556315 -18.5881 3 14 10 0.77 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
2021 56.54202741386497 -0.501882 -16.6833 1 14 11 0.85 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
2018 57.2750138654006 -0.604609 -20.2327 1 15 11 0.85 - - - - yes excluded; geometry warning; 14 clashes; 2 protein clashes Open pose
2045 57.367431785210385 -0.584256 -11.2855 2 16 12 0.92 - - - - yes excluded; geometry warning; 15 clashes; 2 protein clashes Open pose
2047 57.8560831635867 -0.528427 -18.1744 1 15 10 0.77 - - - - yes excluded; geometry warning; 13 clashes; 2 protein clashes Open pose
2031 59.438586238108655 -0.534984 -18.1274 1 17 13 1.00 - - - - yes excluded; geometry warning; 13 clashes; 3 protein clashes Open pose
T03 — T03 24 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
1593 3.845711891364608 -0.659599 -22.5774 0 20 16 0.80 0.00 0.00 0.00 - no geometry warning; 12 clashes; 2 protein contact clashes; high strain Δ 34.1 Open pose
1578 4.11210600357286 -0.68833 -19.9948 1 16 13 0.65 0.00 0.00 0.00 - no geometry warning; 13 clashes; 2 protein contact clashes; high strain Δ 36.8 Open pose
1579 4.6432252304255766 -0.684326 -20.4163 1 20 16 0.80 0.00 0.00 0.00 - no geometry warning; 13 clashes; 3 protein contact clashes; high strain Δ 36.1 Open pose
1595 4.884871004956575 -0.587253 -20.8029 0 14 12 0.60 0.00 0.00 0.00 - no geometry warning; 12 clashes; 8 protein contact clashes; moderate strain Δ 18.9 Open pose
1597 4.92417506720836 -0.685091 -23.8902 2 19 15 0.75 0.00 0.00 0.00 - no geometry warning; 14 clashes; 5 protein contact clashes; high strain Δ 31.1 Open pose
1591 5.124084753602214 -0.634421 -18.1472 0 19 15 0.75 0.00 0.00 0.00 - no geometry warning; 12 clashes; 5 protein contact clashes; high strain Δ 39.2 Open pose
1588 5.556702571159604 -0.719908 -26.0581 2 18 18 0.90 0.14 0.20 0.20 - no geometry warning; 12 clashes; 5 protein contact clashes; high strain Δ 45.5 Open pose
1587 5.660487781554783 -0.676968 -22.0498 2 17 17 0.85 0.14 0.20 0.20 - no geometry warning; 14 clashes; 5 protein contact clashes; high strain Δ 43.8 Open pose
1580 5.9419648427458185 -0.741494 -25.6483 2 18 18 0.90 0.14 0.20 0.20 - no geometry warning; 12 clashes; 5 protein contact clashes; high strain Δ 53.6 Open pose
1583 53.60518067486575 -0.666378 -18.6167 2 18 17 0.85 0.00 0.00 0.00 - no geometry warning; 15 clashes; 4 protein contact clashes Open pose
1581 53.94516627236904 -0.725025 -22.1815 1 20 16 0.80 0.00 0.00 0.00 - no geometry warning; 10 clashes; 8 protein contact clashes Open pose
1590 54.01703522204766 -0.672758 -22.6879 1 16 14 0.70 0.00 0.00 0.00 - no geometry warning; 13 clashes; 6 protein contact clashes Open pose
1592 54.32474265468863 -0.692929 -25.366 2 16 14 0.70 0.14 0.20 0.20 - no geometry warning; 13 clashes; 7 protein contact clashes Open pose
1586 55.226130951055794 -0.647077 -18.1187 1 15 14 0.70 0.14 0.20 0.20 - no geometry warning; 15 clashes; 9 protein contact clashes Open pose
1598 55.77108923636941 -0.677819 -22.7851 2 19 14 0.70 0.14 0.20 0.20 - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
1594 55.86361352782777 -0.675154 -17.5462 1 19 14 0.70 0.14 0.20 0.20 - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
1582 56.29779856372032 -0.640856 -20.8737 2 15 13 0.65 0.14 0.20 0.20 - yes excluded; geometry warning; 12 clashes; 1 protein clash Open pose
1589 56.61765100753739 -0.657869 -23.1366 1 18 16 0.80 0.00 0.00 0.00 - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
1577 56.89894148985696 -0.750792 -21.36 2 16 14 0.70 0.14 0.20 0.20 - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
1600 56.94171451477686 -0.670943 -20.4638 1 16 12 0.60 0.00 0.00 0.00 - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
1596 57.21426940452754 -0.719943 -23.7315 2 19 14 0.70 0.14 0.20 0.20 - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
1585 57.551590262051164 -0.68564 -20.0425 1 15 14 0.70 0.14 0.20 0.20 - yes excluded; geometry warning; 13 clashes; 3 protein clashes Open pose
1584 57.873996237507995 -0.694137 -21.4757 2 18 15 0.75 0.14 0.20 0.20 - yes excluded; geometry warning; 14 clashes; 2 protein clashes Open pose
1599 58.02651076084146 -0.518317 -16.6413 1 17 13 0.65 0.00 0.00 0.00 - yes excluded; geometry warning; 12 clashes; 1 protein clash Open 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
2117 4.337823868259857 -0.539082 -18.148 1 15 6 0.50 - - - - no geometry warning; 13 clashes; 4 protein contact clashes; high strain Δ 27.0 Open pose
2103 4.607453991836869 -0.662206 -22.4643 2 15 10 0.83 - - - - no geometry warning; 12 clashes; 7 protein contact clashes; high strain Δ 24.4 Open pose
2121 4.79237879143356 -0.529856 -18.6787 1 16 7 0.58 - - - - no geometry warning; 12 clashes; 6 protein contact clashes; high strain Δ 27.5 Open pose
2101 5.11155709729789 -0.585568 -17.6736 1 18 9 0.75 - - - - no geometry warning; 13 clashes; 6 protein contact clashes; high strain Δ 28.2 Open pose
2118 5.426853339822896 -0.623609 -20.4495 2 13 7 0.58 - - - - no geometry warning; 12 clashes; 8 protein contact clashes; high strain Δ 29.8 Open pose
2108 5.53047095297593 -0.53056 -18.5361 1 16 11 0.92 - - - - no geometry warning; 14 clashes; 6 protein contact clashes; high strain Δ 31.7 Open pose
2104 5.861216494708604 -0.53385 -14.3282 0 15 10 0.83 - - - - no geometry warning; 12 clashes; 7 protein contact clashes; high strain Δ 37.8 Open pose
2111 7.190941689273277 -0.577818 -19.0597 1 16 11 0.92 - - - - no geometry warning; 15 clashes; 12 protein contact clashes; high strain Δ 28.5 Open pose
2115 7.465750351073146 -0.542888 -18.3604 1 13 9 0.75 - - - - no geometry warning; 15 clashes; 8 protein contact clashes; high strain Δ 50.8 Open pose
2106 54.34351585520999 -0.517885 -16.8477 1 18 10 0.83 - - - - no geometry warning; 12 clashes; 7 protein contact clashes Open pose
2120 54.824810003280305 -0.464971 -15.6665 2 12 7 0.58 - - - - no geometry warning; 13 clashes; 8 protein contact clashes Open pose
2122 55.27072465510055 -0.55801 -20.9679 1 13 8 0.67 - - - - no geometry warning; 13 clashes; 10 protein contact clashes Open pose
2116 55.76375103801218 -0.493854 -18.2418 2 16 11 0.92 - - - - yes excluded; geometry warning; 12 clashes; 1 protein clash Open pose
2105 55.79730841562623 -0.541155 -19.3678 0 15 10 0.83 - - - - yes excluded; geometry warning; 12 clashes; 1 protein clash Open pose
2100 55.8891579558789 -0.475004 -14.239 3 15 8 0.67 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
2119 55.893116686505614 -0.612591 -19.834 3 14 7 0.58 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
2107 56.02483498883145 -0.516179 -18.0325 0 13 9 0.75 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
2112 56.028493397490074 -0.639203 -21.2063 1 15 10 0.83 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
2110 56.11658908957474 -0.575265 -16.8079 2 17 10 0.83 - - - - yes excluded; geometry warning; 12 clashes; 1 protein clash Open pose
2123 56.23028610614121 -0.599977 -19.9603 1 15 9 0.75 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
2109 56.270864216080824 -0.574174 -13.2812 2 15 7 0.58 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
2114 56.473010910276855 -0.552235 -18.9966 0 13 9 0.75 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
2113 56.58503913826052 -0.646471 -22.8869 1 15 10 0.83 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
2102 58.53968462892805 -0.580672 -15.3338 3 14 11 0.92 - - - - yes excluded; geometry warning; 13 clashes; 2 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.