FAIRMol

Z56911531

ID 1568

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (80)
2D structure

SMILES: C/N=c1/scc(-c2cccs2)n1/N=C\c1ccc(O)c(O)c1O

Formula: C15H13N3O3S2 | MW: 347.42100000000005

LogP: 2.807600000000001 | TPSA: 90.34

HBA/HBD: 7/3 | RotB: 3

InChIKey: LBXQSZJEANWEQV-DNPDISKISA-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 ×3 H-bond donor ×3 Gatekeeper aromatic

Functional group

Phenol ×3 Imine

Ring system

Benzene Thiophene Thiazole
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.070020-
DOCK_BASE_INTER_RANK-0.659737-
DOCK_BASE_INTER_RANK-0.878529-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT4.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT7.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID15-
DOCK_FINAL_RANK2.916784-
DOCK_FINAL_RANK3.839552-
DOCK_FINAL_RANK5.530273-
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:ALA2841-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG2281-
DOCK_IFP::A:ARG2871-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLY1961-
DOCK_IFP::A:GLY1971-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY2861-
DOCK_IFP::A:GQJ5081-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:ILE1991-
DOCK_IFP::A:ILE2261-
DOCK_IFP::A:ILE2851-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2271-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1981-
DOCK_IFP::A:PHE2301-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER461-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR2211-
DOCK_IFP::A:VAL2061-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.606118-
DOCK_MAX_CLASH_OVERLAP0.606013-
DOCK_MAX_CLASH_OVERLAP0.610995-
DOCK_POSE_COUNT32-
DOCK_POSE_COUNT16-
DOCK_POSE_COUNT32-
DOCK_PRE_RANK1.737816-
DOCK_PRE_RANK3.240974-
DOCK_PRE_RANK4.304503-
DOCK_PRIMARY_POSE_ID14415-
DOCK_PRIMARY_POSE_ID19615-
DOCK_PRIMARY_POSE_ID41482-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T08-
DOCK_REPORT_IDdockmulti_91311c650f2e_T10-
DOCK_REPORT_IDdockmulti_91311c650f2e_T17-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU209;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ARG116;A:ARG140;A:ARG144;A:HIS105;A:HIS14;A:HIS141;A:SER46-
DOCK_RESIDUE_CONTACTSA:ALA284;A:ARG228;A:ARG287;A:GLY196;A:GLY197;A:GLY286;A:GQJ508;A:ILE199;A:ILE226;A:ILE285;A:LEU227;A:PHE198;A:PHE230;A:SER200;A:TYR221-
DOCK_SCAFFOLDN=c1scc(-c2cccs2)n1N=Cc1ccccc1-
DOCK_SCAFFOLDN=c1scc(-c2cccs2)n1N=Cc1ccccc1-
DOCK_SCAFFOLDN=c1scc(-c2cccs2)n1N=Cc1ccccc1-
DOCK_SCORE-24.531200-
DOCK_SCORE-16.629100-
DOCK_SCORE-20.842800-
DOCK_SCORE_INTER-24.610500-
DOCK_SCORE_INTER-15.174000-
DOCK_SCORE_INTER-20.206200-
DOCK_SCORE_INTER_KCAL-5.878119-
DOCK_SCORE_INTER_KCAL-3.624249-
DOCK_SCORE_INTER_KCAL-4.826170-
DOCK_SCORE_INTER_NORM-1.070020-
DOCK_SCORE_INTER_NORM-0.659737-
DOCK_SCORE_INTER_NORM-0.878529-
DOCK_SCORE_INTRA0.079233-
DOCK_SCORE_INTRA-1.455090-
DOCK_SCORE_INTRA-0.636669-
DOCK_SCORE_INTRA_KCAL0.018925-
DOCK_SCORE_INTRA_KCAL-0.347542-
DOCK_SCORE_INTRA_KCAL-0.152066-
DOCK_SCORE_INTRA_NORM0.003445-
DOCK_SCORE_INTRA_NORM-0.063265-
DOCK_SCORE_INTRA_NORM-0.027681-
DOCK_SCORE_KCAL-5.859179-
DOCK_SCORE_KCAL-3.971794-
DOCK_SCORE_KCAL-4.978219-
DOCK_SCORE_NORM-1.066580-
DOCK_SCORE_NORM-0.723002-
DOCK_SCORE_NORM-0.906210-
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_T08_top1000.sdf-
DOCK_SOURCE_FILEresults_T10_top1000.sdf-
DOCK_SOURCE_FILEresults_T17_top1000.sdf-
DOCK_SOURCE_FORMULAC15H13N3O3S2-
DOCK_SOURCE_FORMULAC15H13N3O3S2-
DOCK_SOURCE_FORMULAC15H13N3O3S2-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS23.000000-
DOCK_SOURCE_HEAVY_ATOMS23.000000-
DOCK_SOURCE_HEAVY_ATOMS23.000000-
DOCK_SOURCE_LOGP2.807600-
DOCK_SOURCE_LOGP2.807600-
DOCK_SOURCE_LOGP2.807600-
DOCK_SOURCE_MW347.421000-
DOCK_SOURCE_MW347.421000-
DOCK_SOURCE_MW347.421000-
DOCK_SOURCE_NAMEZ56911531-
DOCK_SOURCE_NAMEZ56911531-
DOCK_SOURCE_NAMEZ56911531-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA90.340000-
DOCK_SOURCE_TPSA90.340000-
DOCK_SOURCE_TPSA90.340000-
DOCK_STRAIN_DELTA31.649462-
DOCK_STRAIN_DELTA21.976303-
DOCK_STRAIN_DELTA32.429501-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT08-
DOCK_TARGETT10-
DOCK_TARGETT17-
EXACT_MASS347.039833276Da
FORMULAC15H13N3O3S2-
HBA7-
HBD3-
LOGP2.807600000000001-
MOL_WEIGHT347.42100000000005g/mol
QED_SCORE0.502539457148146-
ROTATABLE_BONDS3-
TPSA90.34A^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
T08 T08 dockmulti_91311c650f2e_T08 32
native pose available
 2.8264101619725612 -25.6793 14 0.74 - Best pose
T10 T10 dockmulti_91311c650f2e_T10 16
native pose available
 3.839551776261705 -16.6291 6 0.35 - Best pose
T17 T17 dockmulti_91311c650f2e_T17 32
native pose available
 5.530272562085112 -20.8428 4 0.31 - Best pose
T08 — T08 32 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
1552 2.8264101619725612 -1.18558 -25.6793 7 16 14 0.74 0.50 0.40 0.40 - no geometry warning; 6 clashes; 5 protein contact clashes; high strain Δ 26.1 Open pose
1562 2.9167836254970645 -1.07002 -24.5312 0 13 13 0.68 0.00 0.00 0.00 - no geometry warning; 6 clashes; 4 protein contact clashes; high strain Δ 31.6 Open pose
1557 2.9411407835720396 -1.07369 -27.653 1 14 13 0.68 0.00 0.00 0.00 - no geometry warning; 6 clashes; 5 protein contact clashes; high strain Δ 26.5 Open pose
1531 3.1378569547340973 -1.32459 -25.1646 11 18 15 0.79 0.67 0.60 0.60 - no geometry warning; 5 clashes; 5 protein contact clashes; high strain Δ 39.3 Open pose
1546 3.3495357213534627 -1.30934 -33.5964 8 15 13 0.68 0.33 0.60 0.60 - no geometry warning; 5 clashes; 8 protein contact clashes; high strain Δ 25.1 Open pose
1539 3.35950905409954 -1.2729 -21.787 11 17 14 0.74 0.67 0.60 0.60 - no geometry warning; 6 clashes; 6 protein contact clashes; high strain Δ 35.3 Open pose
1543 4.312619390005003 -1.24087 -24.5463 5 16 14 0.74 0.33 0.60 0.60 - no geometry warning; 7 clashes; 7 protein contact clashes; high strain Δ 40.8 Open pose
1532 4.383730705388049 -1.3593 -26.3184 7 14 13 0.68 0.67 0.60 0.60 - no geometry warning; 5 clashes; 10 protein contact clashes; high strain Δ 34.4 Open pose
1550 4.794345798302036 -1.13582 -29.1278 8 15 13 0.68 0.33 0.60 0.60 - no geometry warning; 7 clashes; 7 protein contact clashes; high strain Δ 44.7 Open pose
1545 4.80225078876021 -1.14857 -26.611 7 13 13 0.68 0.33 0.40 0.40 - no geometry warning; 7 clashes; 7 protein contact clashes; high strain Δ 48.1 Open pose
1560 5.068191940787125 -1.20081 -22.6599 6 16 14 0.74 0.67 0.60 0.60 - no geometry warning; 7 clashes; 10 protein contact clashes; high strain Δ 37.8 Open pose
1544 53.332789431124056 -1.2772 -26.8448 7 15 14 0.74 0.67 0.60 0.60 - no geometry warning; 5 clashes; 11 protein contact clashes Open pose
1555 4.4245820373089195 -1.25365 -25.3184 6 17 14 0.74 0.33 0.60 0.60 - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 30.0 Open pose
1538 4.652722294701863 -1.42481 -34.6839 8 15 13 0.68 0.33 0.60 0.60 - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 35.9 Open pose
1554 4.701013012880721 -1.30836 -33.1049 8 14 12 0.63 0.33 0.60 0.60 - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 32.0 Open pose
1558 5.678941586289977 -1.32626 -33.8802 9 15 13 0.68 0.33 0.60 0.60 - yes excluded; geometry warning; 5 clashes; 2 protein clashes; high strain Δ 35.5 Open pose
1549 5.958638671397896 -1.14877 -24.1733 4 17 15 0.79 0.33 0.40 0.40 - yes excluded; geometry warning; 7 clashes; 2 protein clashes; high strain Δ 29.5 Open pose
1559 6.502864188330275 -1.27516 -20.8933 11 17 14 0.74 0.67 0.60 0.60 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 40.1 Open pose
1534 6.69425531305885 -1.35082 -33.2672 10 16 16 0.84 0.50 0.60 0.60 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 45.9 Open pose
1540 6.885693383419129 -1.22837 -24.5296 10 16 14 0.74 0.67 0.60 0.60 - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 34.7 Open pose
1541 7.223238526928864 -1.20492 -30.4409 10 16 16 0.84 0.50 0.60 0.60 - yes excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 35.3 Open pose
1535 7.75319022890903 -1.18927 -17.6201 6 16 13 0.68 0.50 0.40 0.40 - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 38.7 Open pose
1536 8.092804877928755 -1.31423 -23.5784 6 17 15 0.79 0.67 0.60 0.60 - yes excluded; geometry warning; 7 clashes; 2 protein clashes; high strain Δ 38.2 Open pose
1551 8.9048544642342 -1.16261 -21.7037 6 16 9 0.47 0.00 0.00 0.40 - yes excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 36.5 Open pose
1547 9.3802489975589 -1.24212 -24.9065 12 12 11 0.58 0.67 0.60 0.60 - yes excluded; geometry warning; 4 clashes; 4 protein clashes; high strain Δ 29.3 Open pose
1556 55.602860047106226 -1.15154 -20.282 7 16 14 0.74 0.33 0.40 0.60 - yes excluded; geometry warning; 5 clashes; 2 protein clashes Open pose
1561 56.44529492516579 -1.27017 -30.0948 10 14 14 0.74 0.50 0.60 0.60 - yes excluded; geometry warning; 7 clashes; 3 protein clashes Open pose
1542 56.59160825860354 -1.05886 -27.2771 4 16 14 0.74 0.00 0.00 0.20 - yes excluded; hard geometry fail; 1 severe clash; 2 protein clashes Open pose
1533 57.053324612387854 -1.30982 -31.2878 11 15 15 0.79 0.50 0.60 0.60 - yes excluded; geometry warning; 7 clashes; 2 protein clashes Open pose
1553 57.705584935843696 -1.16196 -29.7638 10 15 15 0.79 0.67 0.60 0.60 - yes excluded; geometry warning; 7 clashes; 3 protein clashes Open pose
1537 59.036854544851984 -1.44495 -31.7812 11 15 15 0.79 0.50 0.60 0.60 - yes excluded; geometry warning; 7 clashes; 3 protein clashes Open pose
1548 60.18578504046781 -1.27306 -27.9274 8 19 16 0.84 0.67 0.60 0.60 - yes excluded; hard geometry fail; 1 severe clash; 4 protein clashes Open pose
T10 — T10 16 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
1809 3.839551776261705 -0.659737 -16.6291 9 7 6 0.35 0.31 0.27 0.45 - no geometry warning; 4 clashes; 9 protein contact clashes; high strain Δ 22.0 Open pose
1803 4.152080160662125 -0.793602 -20.6121 13 8 7 0.41 0.31 0.27 0.45 - no geometry warning; 6 clashes; 10 protein contact clashes; moderate strain Δ 17.7 Open pose
1795 5.0205698096216915 -0.763841 -18.8344 12 10 7 0.41 0.38 0.55 0.55 - no geometry warning; 5 clashes; 14 protein contact clashes; moderate strain Δ 16.5 Open pose
1797 5.625868677498573 -0.833447 -20.2459 9 8 6 0.35 0.31 0.27 0.36 - no geometry warning; 7 clashes; 12 protein contact clashes; high strain Δ 31.0 Open pose
1805 4.524477276418083 -0.611457 -15.8313 8 7 6 0.35 0.23 0.27 0.36 - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 26.7 Open pose
1799 5.75585166979292 -0.824333 -20.154 12 8 7 0.41 0.23 0.27 0.45 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 21.3 Open pose
1807 6.492825680842975 -0.749572 -11.2014 8 12 12 0.71 0.23 0.18 0.27 - yes excluded; geometry warning; 4 clashes; 1 protein clash; high strain Δ 32.4 Open pose
1801 6.996095796182564 -0.720829 -17.9704 7 7 6 0.35 0.38 0.27 0.27 - yes excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 38.2 Open pose
1798 8.043459280055192 -0.949404 -19.0136 7 15 14 0.82 0.38 0.45 0.45 - yes excluded; geometry warning; 5 clashes; 3 protein clashes; high strain Δ 26.6 Open pose
1794 8.063453820212828 -1.0341 -20.1372 10 16 15 0.88 0.46 0.45 0.45 - yes excluded; geometry warning; 5 clashes; 2 protein clashes; high strain Δ 34.7 Open pose
1808 8.469552603185058 -0.776965 -20.328 12 14 13 0.76 0.62 0.64 0.64 - yes excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 26.6 Open pose
1804 8.75570655974389 -0.966823 -23.4142 12 14 13 0.76 0.62 0.64 0.64 - yes excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 30.2 Open pose
1796 57.38844830826811 -0.867684 -19.6693 8 15 14 0.82 0.46 0.55 0.55 - yes excluded; geometry warning; 5 clashes; 3 protein clashes Open pose
1800 57.75516909428643 -0.823592 -20.9647 10 14 13 0.76 0.46 0.45 0.45 - yes excluded; geometry warning; 6 clashes; 2 protein clashes Open pose
1802 58.1858179589514 -1.04218 -23.1072 9 15 14 0.82 0.46 0.45 0.45 - yes excluded; geometry warning; 4 clashes; 4 protein clashes Open pose
1806 59.13687910057644 -0.982831 -19.8405 9 14 13 0.76 0.46 0.45 0.45 - yes excluded; geometry warning; 5 clashes; 4 protein clashes Open pose
T17 — T17 32 poses · report dockmulti_91311c650f2e_T17
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
2884 5.530272562085112 -0.878529 -20.8428 7 15 4 0.31 0.00 0.00 0.50 - no geometry warning; 6 clashes; 12 protein contact clashes; high strain Δ 32.4 Open pose
2885 5.707189023933677 -1.02184 -22.4141 9 15 5 0.38 0.00 0.00 0.50 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 34.8 Open pose
2905 6.545540910373602 -0.917403 -18.3323 9 15 5 0.38 0.00 0.00 0.50 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 51.4 Open pose
2891 13.007440672551837 -0.894801 -21.2378 6 15 4 0.31 0.00 0.00 0.50 - yes excluded; geometry warning; 6 clashes; 5 protein clashes; high strain Δ 50.8 Open pose
2880 13.9096665167478 -0.972756 -20.4455 8 17 6 0.46 0.00 0.00 0.00 - yes excluded; geometry warning; 4 clashes; 6 protein clashes; high strain Δ 37.7 Open pose
2900 14.820497385367382 -0.713563 -18.4184 6 13 4 0.31 0.00 0.00 0.50 - yes excluded; geometry warning; 7 clashes; 6 protein clashes; high strain Δ 33.4 Open pose
2879 16.996926232429853 -0.886343 -22.5042 7 15 4 0.31 0.00 0.00 0.50 - yes excluded; geometry warning; 6 clashes; 7 protein clashes; high strain Δ 47.6 Open pose
2894 17.439458803097132 -1.00892 -21.3495 8 15 5 0.38 0.00 0.00 0.50 - yes excluded; geometry warning; 7 clashes; 6 protein clashes; high strain Δ 29.9 Open pose
2908 23.21412184120288 -0.849282 -21.7163 8 15 4 0.31 0.00 0.00 0.00 - yes excluded; geometry warning; 5 clashes; 12 protein clashes; high strain Δ 30.9 Open pose
2901 34.01399315458574 -0.8439 -21.1465 7 17 6 0.46 0.00 0.00 0.50 - yes excluded; geometry warning; 5 clashes; 19 protein clashes; high strain Δ 34.9 Open pose
2896 38.69291862950537 -0.822018 -19.7271 8 13 6 0.46 1.00 1.00 1.00 - yes excluded; geometry warning; 4 clashes; 22 protein clashes; high strain Δ 25.8 Open pose
2883 38.78688168901824 -0.777124 -19.3475 6 16 7 0.54 0.50 0.50 0.50 - yes excluded; geometry warning; 7 clashes; 22 protein clashes; high strain Δ 25.4 Open pose
2904 40.329485286041255 -0.764603 -19.7593 5 12 5 0.38 1.00 1.00 1.00 - yes excluded; geometry warning; 4 clashes; 21 protein clashes; high strain Δ 24.3 Open pose
2889 40.84710722244139 -0.954943 -23.4014 8 17 8 0.62 0.00 0.00 0.50 - yes excluded; geometry warning; 6 clashes; 23 protein clashes; high strain Δ 36.2 Open pose
2895 48.2982304365724 -0.913251 -19.8359 10 14 6 0.46 1.00 1.00 1.00 - yes excluded; geometry warning; 8 clashes; 26 protein clashes; high strain Δ 33.3 Open pose
2897 52.48211279621865 -0.929462 -24.5536 8 15 6 0.46 0.50 0.50 0.50 - yes excluded; geometry warning; 4 clashes; 32 protein clashes; high strain Δ 21.8 Open pose
2898 53.03387416369474 -0.883317 -24.4303 10 15 6 0.46 0.50 0.50 0.50 - yes excluded; geometry warning; 6 clashes; 31 protein clashes; high strain Δ 27.6 Open pose
2906 53.65234852412516 -0.985516 -19.3607 7 15 6 0.46 0.50 0.50 0.50 - yes excluded; geometry warning; 6 clashes; 32 protein clashes; high strain Δ 37.3 Open pose
2902 56.64531847229515 -0.881609 -21.8334 8 17 6 0.46 0.00 0.00 0.50 - yes excluded; geometry warning; 6 clashes; 33 protein clashes; high strain Δ 30.2 Open pose
2881 60.365329339219926 -1.01434 -21.1273 8 17 6 0.46 1.00 1.00 1.00 - yes excluded; geometry warning; 4 clashes; 36 protein clashes; high strain Δ 32.7 Open pose
2888 60.75090620466917 -0.957474 -24.333 11 15 6 0.46 0.50 0.50 0.50 - yes excluded; geometry warning; 5 clashes; 34 protein clashes; high strain Δ 31.1 Open pose
2892 61.073820459142226 -0.779547 -20.1592 8 18 7 0.54 0.50 0.50 0.50 - yes excluded; geometry warning; 5 clashes; 37 protein clashes; high strain Δ 37.8 Open pose
2887 80.28856676441504 -0.838167 -21.8263 8 16 7 0.54 0.50 0.50 0.50 - yes excluded; geometry warning; 5 clashes; 49 protein clashes; high strain Δ 34.2 Open pose
2878 102.24861950553957 -0.930286 -24.4444 16 13 7 0.54 1.00 1.00 1.00 - yes excluded; geometry warning; 5 clashes; 63 protein clashes; high strain Δ 36.2 Open pose
2903 114.22528272920495 -0.882964 -23.8245 10 14 5 0.38 0.50 0.50 1.00 - yes excluded; geometry warning; 6 clashes; 39 protein clashes Open pose
2907 115.96799730823784 -0.903768 -21.1905 11 17 7 0.54 0.50 0.50 0.50 - yes excluded; geometry warning; 8 clashes; 41 protein clashes Open pose
2899 119.23105573238213 -0.802562 -21.7511 8 14 5 0.38 0.50 0.50 1.00 - yes excluded; geometry warning; 7 clashes; 43 protein clashes Open pose
2882 152.2193228989682 -1.0117 -22.3797 11 13 7 0.54 1.00 1.00 1.00 - yes excluded; geometry warning; 6 clashes; 66 protein clashes Open pose
2877 160.55094787128314 -0.950346 -21.2023 12 14 9 0.69 0.50 0.50 0.50 - yes excluded; geometry warning; 4 clashes; 72 protein clashes Open pose
2893 167.15167376986224 -0.896604 -21.9239 11 16 11 0.85 0.50 0.50 0.50 - yes excluded; geometry warning; 5 clashes; 77 protein clashes Open pose
2886 175.4799885196029 -0.937072 -21.9733 13 16 11 0.85 0.50 0.50 0.50 - yes excluded; geometry warning; 5 clashes; 81 protein clashes Open pose
2890 179.38738719921542 -0.887841 -20.7414 12 15 11 0.85 0.50 0.50 0.50 - yes excluded; geometry warning; 5 clashes; 83 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.