FAIRMol

Z49620451

ID 319

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (64)
2D structure

SMILES: O=C(/C(=N/N=C/c1ccc(O)c(O)c1O)c1ccccc1)c1ccccc1

Formula: C21H16N2O4 | MW: 360.3690000000001

LogP: 3.509500000000002 | TPSA: 102.48

HBA/HBD: 6/3 | RotB: 5

InChIKey: NXJQCFINFCCCIW-GDQHPZEDSA-N

Recognized patterns

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

Bio motif

Catechol ×2 Resorcinol H-bond acceptor N ×2 H-bond acceptor O H-bond donor ×3 Gatekeeper aromatic ×3

Functional group

Carbonyl Ketone Phenol ×3 Imine ×2

Ring system

Benzene ×3
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.869597-
DOCK_BASE_INTER_RANK-1.008740-
DOCK_BASE_INTER_RANK-0.797166-
DOCK_BASE_INTER_RANK-0.591847-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID16-
DOCK_FINAL_RANK5.676702-
DOCK_FINAL_RANK6.100992-
DOCK_FINAL_RANK5.688980-
DOCK_FINAL_RANK4.013561-
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:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:CYS571-
DOCK_IFP::A:FAD5011-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:GLY501-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU3821-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LYS611-
DOCK_IFP::A:MET3861-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE3831-
DOCK_IFP::A:PRO3361-
DOCK_IFP::A:PRO3381-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR341-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL3351-
DOCK_IFP::A:VAL3361-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL581-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY751-
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_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.611647-
DOCK_MAX_CLASH_OVERLAP0.669085-
DOCK_MAX_CLASH_OVERLAP0.612082-
DOCK_MAX_CLASH_OVERLAP0.611681-
DOCK_POSE_COUNT16-
DOCK_POSE_COUNT16-
DOCK_POSE_COUNT16-
DOCK_POSE_COUNT16-
DOCK_PRE_RANK4.290402-
DOCK_PRE_RANK4.551598-
DOCK_PRE_RANK4.229697-
DOCK_PRE_RANK3.786125-
DOCK_PRIMARY_POSE_ID2693-
DOCK_PRIMARY_POSE_ID24577-
DOCK_PRIMARY_POSE_ID29868-
DOCK_PRIMARY_POSE_ID44102-
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_T12-
DOCK_REPORT_IDdockmulti_91311c650f2e_T14-
DOCK_REPORT_IDdockmulti_91311c650f2e_T18-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE35;A:PRO62;A:SER60;A:THR137;A:THR57;A:TYR122;A:TYR34;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;B:ARG46;B:CYS72;B:GLY73;B:GLY75;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSA:ARG337;A:ASP243;A:ASP385;A:GLU384;A:LEU339;A:LEU382;A:MET386;A:PHE383;A:PRO338;A:VAL335;A:VAL336-
DOCK_RESIDUE_CONTACTSA:CYS52;A:CYS57;A:FAD501;A:GLU18;A:GLY13;A:GLY49;A:GLY50;A:ILE339;A:LEU17;A:LYS61;A:PRO336;A:SER14;A:THR335;A:TYR110;A:VAL53;A:VAL58-
DOCK_SCAFFOLDO=C(C(=NN=Cc1ccccc1)c1ccccc1)c1ccccc1-
DOCK_SCAFFOLDO=C(C(=NN=Cc1ccccc1)c1ccccc1)c1ccccc1-
DOCK_SCAFFOLDO=C(C(=NN=Cc1ccccc1)c1ccccc1)c1ccccc1-
DOCK_SCAFFOLDO=C(C(=NN=Cc1ccccc1)c1ccccc1)c1ccccc1-
DOCK_SCORE-28.239500-
DOCK_SCORE-28.489000-
DOCK_SCORE-18.081700-
DOCK_SCORE-21.749700-
DOCK_SCORE_INTER-23.479100-
DOCK_SCORE_INTER-27.236100-
DOCK_SCORE_INTER-21.523500-
DOCK_SCORE_INTER-15.979900-
DOCK_SCORE_INTER_KCAL-5.607889-
DOCK_SCORE_INTER_KCAL-6.505234-
DOCK_SCORE_INTER_KCAL-5.140802-
DOCK_SCORE_INTER_KCAL-3.816735-
DOCK_SCORE_INTER_NORM-0.869597-
DOCK_SCORE_INTER_NORM-1.008740-
DOCK_SCORE_INTER_NORM-0.797166-
DOCK_SCORE_INTER_NORM-0.591847-
DOCK_SCORE_INTRA-4.760410-
DOCK_SCORE_INTRA-1.252910-
DOCK_SCORE_INTRA3.441750-
DOCK_SCORE_INTRA-5.769850-
DOCK_SCORE_INTRA_KCAL-1.137005-
DOCK_SCORE_INTRA_KCAL-0.299253-
DOCK_SCORE_INTRA_KCAL0.822048-
DOCK_SCORE_INTRA_KCAL-1.378106-
DOCK_SCORE_INTRA_NORM-0.176312-
DOCK_SCORE_INTRA_NORM-0.046404-
DOCK_SCORE_INTRA_NORM0.127472-
DOCK_SCORE_INTRA_NORM-0.213698-
DOCK_SCORE_KCAL-6.744892-
DOCK_SCORE_KCAL-6.804484-
DOCK_SCORE_KCAL-4.318742-
DOCK_SCORE_KCAL-5.194829-
DOCK_SCORE_NORM-1.045910-
DOCK_SCORE_NORM-1.055150-
DOCK_SCORE_NORM-0.669693-
DOCK_SCORE_NORM-0.805545-
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_T12_top1000.sdf-
DOCK_SOURCE_FILEresults_T14_top1000.sdf-
DOCK_SOURCE_FILEresults_T18_top1000.sdf-
DOCK_SOURCE_FORMULAC21H16N2O4-
DOCK_SOURCE_FORMULAC21H16N2O4-
DOCK_SOURCE_FORMULAC21H16N2O4-
DOCK_SOURCE_FORMULAC21H16N2O4-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_LOGP3.509500-
DOCK_SOURCE_LOGP3.509500-
DOCK_SOURCE_LOGP3.509500-
DOCK_SOURCE_LOGP3.509500-
DOCK_SOURCE_MW360.369000-
DOCK_SOURCE_MW360.369000-
DOCK_SOURCE_MW360.369000-
DOCK_SOURCE_MW360.369000-
DOCK_SOURCE_NAMEZ49620451-
DOCK_SOURCE_NAMEZ49620451-
DOCK_SOURCE_NAMEZ49620451-
DOCK_SOURCE_NAMEZ49620451-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA102.480000-
DOCK_SOURCE_TPSA102.480000-
DOCK_SOURCE_TPSA102.480000-
DOCK_SOURCE_TPSA102.480000-
DOCK_STRAIN_DELTA35.104993-
DOCK_STRAIN_DELTA37.823247-
DOCK_STRAIN_DELTA36.321372-
DOCK_STRAIN_DELTA15.790600-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
DOCK_TARGETT12-
DOCK_TARGETT14-
DOCK_TARGETT18-
EXACT_MASS360.11100699199994Da
FORMULAC21H16N2O4-
HBA6-
HBD3-
LOGP3.509500000000002-
MOL_WEIGHT360.3690000000001g/mol
QED_SCORE0.2803276528554495-
ROTATABLE_BONDS5-
TPSA102.48A^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 16
native pose available
 4.013561482819326 -21.7497 6 0.46 - Best pose
T02 T02 dockmulti_91311c650f2e_T02 16
native pose available
 5.676701789342482 -28.2395 17 0.81 - Best pose
T14 T14 dockmulti_91311c650f2e_T14 16
native pose available
 5.688979593326996 -18.0817 6 0.40 - Best pose
T12 T12 dockmulti_91311c650f2e_T12 16
native pose available
 6.100992400694079 -28.489 15 0.94 - Best pose
T18 — T18 16 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
2015 4.013561482819326 -0.591847 -21.7497 8 16 6 0.46 - - - - no geometry warning; 13 clashes; 5 protein contact clashes; moderate strain Δ 15.8 Open pose
2023 5.992374729253024 -0.64671 -22.1623 7 15 5 0.38 - - - - no geometry warning; 13 clashes; 10 protein contact clashes; high strain Δ 26.0 Open pose
2011 6.1184066834317505 -0.739733 -18.5311 5 11 7 0.54 - - - - no geometry warning; 15 clashes; 5 protein contact clashes; high strain Δ 45.7 Open pose
2024 6.878679082056438 -0.713127 -15.9914 6 15 8 0.62 - - - - no geometry warning; 15 clashes; 9 protein contact clashes; high strain Δ 39.6 Open pose
2021 6.682429019846678 -0.728048 -20.0222 4 14 8 0.62 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 20.8 Open pose
2017 6.7726556134617795 -0.647476 -23.1988 7 14 5 0.38 - - - - yes excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 24.6 Open pose
2025 7.638337153560281 -0.66228 -20.2917 7 14 8 0.62 - - - - yes excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 34.9 Open pose
2013 7.764143971758522 -0.871048 -16.3839 6 15 9 0.69 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 45.6 Open pose
2020 8.054756656066722 -0.86934 -20.7884 6 13 7 0.54 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 40.5 Open pose
2016 8.457753653870519 -0.750498 -21.5736 3 14 8 0.62 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 37.7 Open pose
2010 8.508895940782335 -0.667521 -20.11 7 16 6 0.46 - - - - yes excluded; geometry warning; 16 clashes; 2 protein clashes; high strain Δ 28.1 Open pose
2018 8.928566655596029 -0.603088 -19.6421 6 13 7 0.54 - - - - yes excluded; geometry warning; 15 clashes; 2 protein clashes; high strain Δ 26.4 Open pose
2012 57.97357805637559 -0.843368 -18.668 6 13 7 0.54 - - - - yes excluded; geometry warning; 16 clashes; 2 protein clashes Open pose
2022 58.241257073442114 -0.579562 -19.9014 8 15 5 0.38 - - - - yes excluded; geometry warning; 15 clashes; 2 protein clashes Open pose
2019 58.38589946587837 -0.746029 -15.8664 7 14 8 0.62 - - - - yes excluded; geometry warning; 14 clashes; 2 protein clashes Open pose
2014 74.16138271627486 -0.586257 -128.401 4 10 6 0.46 - - - - yes excluded; hard geometry fail; 16 severe clashes; 1 protein clash; very favorable intra outlier 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
2693 5.676701789342482 -0.869597 -28.2395 4 18 17 0.81 0.00 0.00 0.00 - no geometry warning; 17 clashes; 5 protein contact clashes; high strain Δ 35.1 Open pose
2697 5.703803767114914 -0.824235 -26.8505 7 16 16 0.76 0.40 0.40 0.40 - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 20.2 Open pose
2694 5.779721582832339 -0.869341 -28.7388 8 15 13 0.62 0.00 0.20 0.20 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 20.9 Open pose
2704 7.035887141637715 -0.77899 -20.5469 5 17 17 0.81 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 41.3 Open pose
2705 7.397335715337924 -0.882181 -26.9153 7 17 17 0.81 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 28.4 Open pose
2692 7.589925683352321 -0.867495 -24.3881 6 16 16 0.76 0.00 0.00 0.00 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 31.4 Open pose
2701 8.0309215903258 -0.797754 -17.0449 3 18 18 0.86 0.00 0.00 0.00 - yes excluded; geometry warning; 11 clashes; 2 protein clashes; high strain Δ 31.2 Open pose
2700 8.320665254060112 -0.751552 -23.7965 5 16 15 0.71 0.20 0.20 0.20 - yes excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 25.6 Open pose
2698 8.73176231841157 -0.912367 -25.1857 4 15 15 0.71 0.00 0.00 0.00 - yes excluded; geometry warning; 17 clashes; 2 protein clashes; high strain Δ 44.3 Open pose
2706 8.830013497974262 -0.852632 -24.2871 5 17 15 0.71 0.00 0.00 0.00 - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 35.6 Open pose
2702 10.34206733810221 -0.944684 -27.5288 4 19 14 0.67 0.00 0.20 0.20 - yes excluded; geometry warning; 15 clashes; 2 protein clashes; high strain Δ 28.4 Open pose
2699 11.147382730860096 -0.968749 -29.3933 5 17 13 0.62 0.00 0.20 0.20 - yes excluded; geometry warning; 17 clashes; 2 protein clashes; high strain Δ 33.2 Open pose
2695 57.57992108934181 -0.878009 -26.3837 7 16 13 0.62 0.00 0.20 0.20 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
2707 58.20776233701451 -0.901909 -26.695 7 20 18 0.86 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
2703 65.46095185944034 -0.804289 -25.1271 6 20 15 0.71 0.00 0.20 0.20 - yes excluded; geometry warning; 18 clashes; 6 protein clashes Open pose
2696 73.82926391584701 -0.695346 -134.305 6 17 17 0.81 0.60 0.60 0.60 - yes excluded; hard geometry fail; 16 severe clashes; 1 protein clash; very favorable intra outlier 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
1847 5.688979593326996 -0.797166 -18.0817 7 11 6 0.40 0.00 0.20 0.20 - no geometry warning; 14 clashes; 7 protein contact clashes; high strain Δ 36.3 Open pose
1839 7.120103435069344 -0.801139 -27.5511 6 14 9 0.60 0.17 0.20 0.20 - no geometry warning; 17 clashes; 11 protein contact clashes; high strain Δ 29.7 Open pose
1841 6.531325908869158 -0.906626 -28.4235 8 10 6 0.40 0.00 0.20 0.20 - yes excluded; geometry warning; 18 clashes; 1 protein clash; high strain Δ 25.5 Open pose
1845 7.207348890207818 -0.844625 -26.0157 8 11 6 0.40 0.00 0.20 0.20 - yes excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 27.7 Open pose
1834 7.628391489665466 -0.880804 -24.7838 8 11 7 0.47 0.17 0.40 0.40 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 31.4 Open pose
1846 7.678031950659131 -0.79959 -21.7249 7 10 5 0.33 0.00 0.20 0.20 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 40.3 Open pose
1848 7.9145919977565296 -0.849558 -22.3742 8 13 8 0.53 0.00 0.20 0.20 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 38.1 Open pose
1835 8.156460968508604 -0.813485 -26.9481 7 12 8 0.53 0.17 0.20 0.20 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 27.4 Open pose
1843 8.3560293341596 -0.837388 -24.8077 8 11 9 0.60 0.17 0.20 0.40 - yes excluded; geometry warning; 12 clashes; 2 protein clashes; moderate strain Δ 15.9 Open pose
1836 8.946928384816857 -0.931548 -28.9555 6 12 7 0.47 0.00 0.20 0.20 - yes excluded; geometry warning; 15 clashes; 2 protein clashes; high strain Δ 42.1 Open pose
1840 10.266525312809266 -0.753064 -17.2154 7 13 8 0.53 0.33 0.60 0.60 - yes excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 38.8 Open pose
1844 10.86472635389758 -0.83482 -25.7068 6 11 7 0.47 0.17 0.20 0.20 - yes excluded; geometry warning; 15 clashes; 3 protein clashes; high strain Δ 37.3 Open pose
1849 57.793642814035145 -0.94961 -26.1854 8 13 8 0.53 0.00 0.20 0.20 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
1837 58.26897919480305 -0.982443 -28.6458 7 14 9 0.60 0.00 0.20 0.20 - yes excluded; geometry warning; 18 clashes; 2 protein clashes Open pose
1842 60.65587087195473 -0.833175 -25.3833 6 13 9 0.60 0.17 0.20 0.20 - yes excluded; geometry warning; 16 clashes; 3 protein clashes Open pose
1838 71.57695219114134 -0.527692 -132.138 6 8 5 0.33 0.17 0.20 0.20 - yes excluded; hard geometry fail; 16 severe clashes; 5 protein contact clashes; very favorable intra outlier Open pose
T12 — T12 16 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
1634 6.100992400694079 -1.00874 -28.489 13 15 15 0.94 0.83 0.80 0.80 - no geometry warning; 13 clashes; 9 protein contact clashes; high strain Δ 37.8 Open pose
1633 6.856101480184993 -0.902736 -24.9149 10 18 15 0.94 0.42 0.50 0.50 - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 36.8 Open pose
1632 7.732444353048284 -0.863613 -21.3729 8 17 14 0.88 0.50 0.60 0.60 - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 25.7 Open pose
1625 7.826603887932953 -0.912305 -25.1735 7 16 15 0.94 0.50 0.60 0.60 - yes excluded; geometry warning; 12 clashes; 2 protein clashes; high strain Δ 25.3 Open pose
1626 7.890432376990258 -1.06575 -28.3487 13 16 15 0.94 0.83 0.80 0.80 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 40.7 Open pose
1640 7.997192486529606 -0.979668 -28.9218 8 19 16 1.00 0.50 0.60 0.60 - yes excluded; geometry warning; 18 clashes; 1 protein clash; high strain Δ 33.9 Open pose
1631 8.041128547575017 -1.09653 -30.5526 13 17 16 1.00 0.67 0.70 0.70 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 41.8 Open pose
1630 8.229475859495855 -0.987254 -30.3061 14 15 15 0.94 0.83 0.80 0.80 - yes excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 35.4 Open pose
1637 8.249104394690303 -0.927614 -22.892 8 14 13 0.81 0.33 0.40 0.40 - yes excluded; geometry warning; 10 clashes; 2 protein clashes; high strain Δ 28.5 Open pose
1627 8.256841618158093 -1.12909 -30.2411 12 17 16 1.00 0.58 0.60 0.60 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 50.5 Open pose
1639 8.675011908201673 -1.0575 -28.6237 11 16 16 1.00 0.67 0.70 0.70 - yes excluded; geometry warning; 15 clashes; 2 protein clashes; high strain Δ 40.2 Open pose
1635 9.836523559570896 -0.963444 -27.6834 11 17 16 1.00 0.50 0.60 0.60 - yes excluded; geometry warning; 14 clashes; 3 protein clashes; high strain Δ 32.7 Open pose
1628 57.39794347887732 -0.940317 -29.8744 9 17 15 0.94 0.25 0.30 0.30 - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
1638 59.26315212692738 -0.960227 -23.1958 10 16 13 0.81 0.42 0.30 0.50 - yes excluded; geometry warning; 12 clashes; 3 protein clashes Open pose
1636 60.83507058271324 -0.923093 -29.0402 9 18 15 0.94 0.25 0.20 0.30 - yes excluded; geometry warning; 18 clashes; 2 protein clashes Open pose
1629 75.42750553105368 -0.665954 -130.19 10 11 8 0.50 0.42 0.30 0.50 - yes excluded; hard geometry fail; 16 severe clashes; 2 protein clashes; very favorable intra outlier 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.
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