FAIRMol

Z49558975

ID 1377

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (42)
2D structure

SMILES: CCn1c(C)nc2cc(C(=O)N/N=C\c3ccc(O)c(O)c3O)ccc21

Formula: C18H18N4O4 | MW: 354.3660000000001

LogP: 2.2453200000000013 | TPSA: 119.97000000000003

HBA/HBD: 6/4 | RotB: 4

InChIKey: ACGKZTTVUAVCNN-OCKHKDLRSA-N

Recognized patterns

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

Bio motif

Catechol ×2 Resorcinol Hinge binder (C=O-NH) Hinge binder (NH-C=O) H-bond acceptor N ×3 H-bond acceptor O H-bond donor ×4 Gatekeeper aromatic ×2 Metal chelator

Functional group

Carbonyl Amide Phenol ×3 Imine

Ring system

Benzene ×2
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.119630-
DOCK_BASE_INTER_RANK-0.851112-
DOCK_BASE_INTER_RANK-0.819026-
DOCK_BASE_INTER_RANK-0.799809-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT10.000000-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID18-
DOCK_FINAL_RANK3.450706-
DOCK_FINAL_RANK2.862211-
DOCK_FINAL_RANK4.601557-
DOCK_FINAL_RANK4.685772-
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:ARG141-
DOCK_IFP::A:ARG221-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU3821-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LYS4071-
DOCK_IFP::A:LYS4101-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET3861-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE3831-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR211-
DOCK_IFP::A:THR2851-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL3361-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:GLY1571-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:SER441-
DOCK_IFP::B:SER861-
DOCK_IFP::B:THR1801-
DOCK_IFP::B:THR831-
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_OVERLAP0.624655-
DOCK_MAX_CLASH_OVERLAP0.624169-
DOCK_MAX_CLASH_OVERLAP0.624511-
DOCK_MAX_CLASH_OVERLAP0.622160-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT10-
DOCK_POSE_COUNT12-
DOCK_POSE_COUNT12-
DOCK_PRE_RANK2.846451-
DOCK_PRE_RANK2.492045-
DOCK_PRE_RANK3.886421-
DOCK_PRE_RANK3.091537-
DOCK_PRIMARY_POSE_ID12722-
DOCK_PRIMARY_POSE_ID17698-
DOCK_PRIMARY_POSE_ID30729-
DOCK_PRIMARY_POSE_ID49762-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T07-
DOCK_REPORT_IDdockmulti_91311c650f2e_T09-
DOCK_REPORT_IDdockmulti_91311c650f2e_T14-
DOCK_REPORT_IDdockmulti_91311c650f2e_T20-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:LEU208;A:LEU209;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:SER95;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ASP52;B:GLY157;B:ILE45;B:MET53;B:PHE56;B:PRO88;B:SER44;B:SER86;B:THR180;B:THR83;B:VAL156;B:VAL30;B:VAL31;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ARG22;A:ARG337;A:ASP243;A:ASP385;A:GLU384;A:LEU339;A:LEU382;A:MET386;A:PHE383;A:THR21;A:THR285;A:VAL336-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU467;A:LEU399;A:LYS407;A:LYS410;A:PHE396;A:PRO398;A:SER395;A:THR397;A:THR463-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1ccc2[nH]cnc2c1-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1ccc2[nH]cnc2c1-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1ccc2[nH]cnc2c1-
DOCK_SCAFFOLDC(=NN=Cc1ccc2[nH]cnc2c1)c1ccccc1-
DOCK_SCORE-25.344100-
DOCK_SCORE-17.962500-
DOCK_SCORE-16.529600-
DOCK_SCORE-20.141300-
DOCK_SCORE_INTER-29.110500-
DOCK_SCORE_INTER-22.128900-
DOCK_SCORE_INTER-21.294700-
DOCK_SCORE_INTER-20.795000-
DOCK_SCORE_INTER_KCAL-6.952926-
DOCK_SCORE_INTER_KCAL-5.285399-
DOCK_SCORE_INTER_KCAL-5.086154-
DOCK_SCORE_INTER_KCAL-4.966803-
DOCK_SCORE_INTER_NORM-1.119630-
DOCK_SCORE_INTER_NORM-0.851112-
DOCK_SCORE_INTER_NORM-0.819026-
DOCK_SCORE_INTER_NORM-0.799809-
DOCK_SCORE_INTRA3.766410-
DOCK_SCORE_INTRA4.166410-
DOCK_SCORE_INTRA4.765120-
DOCK_SCORE_INTRA0.653717-
DOCK_SCORE_INTRA_KCAL0.899592-
DOCK_SCORE_INTRA_KCAL0.995130-
DOCK_SCORE_INTRA_KCAL1.138130-
DOCK_SCORE_INTRA_KCAL0.156138-
DOCK_SCORE_INTRA_NORM0.144862-
DOCK_SCORE_INTRA_NORM0.160247-
DOCK_SCORE_INTRA_NORM0.183274-
DOCK_SCORE_INTRA_NORM0.025143-
DOCK_SCORE_KCAL-6.053337-
DOCK_SCORE_KCAL-4.290271-
DOCK_SCORE_KCAL-3.948029-
DOCK_SCORE_KCAL-4.810669-
DOCK_SCORE_NORM-0.974772-
DOCK_SCORE_NORM-0.690865-
DOCK_SCORE_NORM-0.635752-
DOCK_SCORE_NORM-0.774666-
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_T07_top1000.sdf-
DOCK_SOURCE_FILEresults_T09_top1000.sdf-
DOCK_SOURCE_FILEresults_T14_top1000.sdf-
DOCK_SOURCE_FILEresults_T20_top1000.sdf-
DOCK_SOURCE_FORMULAC18H18N4O4-
DOCK_SOURCE_FORMULAC18H18N4O4-
DOCK_SOURCE_FORMULAC18H18N4O4-
DOCK_SOURCE_FORMULAC18H18N4O4-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_LOGP2.245320-
DOCK_SOURCE_LOGP2.245320-
DOCK_SOURCE_LOGP2.245320-
DOCK_SOURCE_LOGP2.820120-
DOCK_SOURCE_MW354.366000-
DOCK_SOURCE_MW354.366000-
DOCK_SOURCE_MW354.366000-
DOCK_SOURCE_MW354.366000-
DOCK_SOURCE_NAMEZ49558975-
DOCK_SOURCE_NAMEZ49558975-
DOCK_SOURCE_NAMEZ49558975-
DOCK_SOURCE_NAMEZ49558975-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA119.970000-
DOCK_SOURCE_TPSA119.970000-
DOCK_SOURCE_TPSA119.970000-
DOCK_SOURCE_TPSA123.460000-
DOCK_STRAIN_DELTA22.070920-
DOCK_STRAIN_DELTA18.169433-
DOCK_STRAIN_DELTA23.918924-
DOCK_STRAIN_DELTA38.570577-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT07-
DOCK_TARGETT09-
DOCK_TARGETT14-
DOCK_TARGETT20-
EXACT_MASS354.13280505599994Da
FORMULAC18H18N4O4-
HBA6-
HBD4-
LOGP2.2453200000000013-
MOL_WEIGHT354.3660000000001g/mol
QED_SCORE0.3253234939633666-
ROTATABLE_BONDS4-
TPSA119.97000000000003A^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 10
native pose available
 2.8622111621057558 -17.9625 15 0.71 - Best pose
T07 T07 dockmulti_91311c650f2e_T07 8
native pose available
 3.4507059134889064 -25.3441 14 0.74 - Best pose
T14 T14 dockmulti_91311c650f2e_T14 12
native pose available
 4.601556820783774 -16.5296 7 0.47 - Best pose
T20 T20 dockmulti_91311c650f2e_T20 12
native pose available
 4.685771653969921 -20.1413 6 0.75 - Best pose
T09 — T09 10 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
2501 2.8622111621057558 -0.851112 -17.9625 4 16 15 0.71 0.00 0.00 0.00 - no geometry warning; 8 clashes; 5 protein contact clashes; moderate strain Δ 18.2 Open pose
2498 3.5715989039646927 -0.904855 -22.0004 7 15 12 0.57 0.14 0.17 0.17 - no geometry warning; 7 clashes; 7 protein contact clashes; high strain Δ 21.0 Open pose
2502 3.73228396028984 -0.866444 -26.6767 5 15 12 0.57 0.14 0.17 0.17 - no geometry warning; 8 clashes; 6 protein contact clashes; high strain Δ 24.3 Open pose
2496 4.922466146660042 -0.758547 -19.2495 6 14 12 0.57 0.14 0.17 0.17 - yes excluded; geometry warning; 8 clashes; 1 protein clash; moderate strain Δ 18.5 Open pose
2494 5.527479954546358 -0.89329 -21.2736 7 15 12 0.57 0.14 0.17 0.17 - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 28.4 Open pose
2499 6.661025197830658 -0.929633 -21.3574 7 19 15 0.71 0.00 0.00 0.00 - yes excluded; geometry warning; 8 clashes; 2 protein clashes; moderate strain Δ 17.0 Open pose
2500 6.807716131034391 -0.705046 -18.1617 6 14 12 0.57 0.29 0.17 0.17 - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 21.5 Open pose
2503 6.928217279209356 -1.02422 -25.5677 8 16 12 0.57 0.43 0.67 0.67 - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 36.4 Open pose
2495 8.099118139034449 -0.90221 -21.1838 6 19 15 0.71 0.00 0.00 0.00 - yes excluded; geometry warning; 8 clashes; 2 protein clashes; moderate strain Δ 15.6 Open pose
2497 9.40251142619558 -0.807509 -18.0839 8 20 15 0.71 0.00 0.00 0.00 - yes excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 20.9 Open pose
T07 — T07 8 poses · report dockmulti_91311c650f2e_T07
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
2284 3.4507059134889064 -1.11963 -25.3441 8 14 14 0.74 0.67 0.60 0.60 - no geometry warning; 7 clashes; 7 protein contact clashes; high strain Δ 22.1 Open pose
2287 3.7270423491341726 -0.623379 -13.5132 3 14 9 0.47 0.00 0.00 0.00 - no geometry warning; 7 clashes; 5 protein contact clashes; high strain Δ 29.0 Open pose
2283 4.336540293128799 -0.615568 -14.2345 4 15 11 0.58 0.00 0.00 0.00 - no geometry warning; 11 clashes; 4 protein contact clashes; high strain Δ 30.4 Open pose
2288 4.917407070158971 -1.03042 -23.9314 6 13 11 0.58 0.33 0.60 0.60 - no geometry warning; 9 clashes; 10 protein contact clashes; high strain Δ 26.9 Open pose
2290 7.244905893717198 -1.11596 -21.5905 9 15 13 0.68 0.67 0.60 0.60 - no geometry warning; 9 clashes; 17 protein contact clashes; high strain Δ 32.7 Open pose
2289 5.255419596376982 -0.556845 -13.1004 4 12 9 0.47 0.00 0.00 0.00 - yes excluded; geometry warning; 9 clashes; 2 protein clashes; moderate strain Δ 17.8 Open pose
2286 5.416724772948112 -1.16843 -27.0158 8 14 14 0.74 0.67 0.60 0.60 - yes excluded; geometry warning; 8 clashes; 1 protein clash; moderate strain Δ 19.2 Open pose
2285 7.077253716729309 -0.544189 -14.5153 3 14 11 0.58 0.00 0.20 0.20 - yes excluded; geometry warning; 8 clashes; 2 protein clashes; moderate strain Δ 16.9 Open pose
T14 — T14 12 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
2708 4.601556820783774 -0.819026 -16.5296 7 12 7 0.47 0.17 0.20 0.20 - no geometry warning; 8 clashes; 9 protein contact clashes; high strain Δ 23.9 Open pose
2709 5.432656891982814 -0.820339 -16.0947 8 10 5 0.33 0.17 0.20 0.20 - no geometry warning; 9 clashes; 9 protein contact clashes; high strain Δ 36.1 Open pose
2714 5.477711359461774 -1.02254 -22.6688 7 18 8 0.53 0.33 0.60 0.60 - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 27.5 Open pose
2706 6.533011658068624 -0.852693 -19.4532 7 18 9 0.60 0.33 0.60 0.60 - yes excluded; geometry warning; 8 clashes; 1 protein clash; moderate strain Δ 19.8 Open pose
2713 6.839326902184313 -0.910574 -18.7469 7 12 7 0.47 0.17 0.20 0.20 - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 29.8 Open pose
2705 6.995416596579722 -0.71602 -14.7951 9 11 7 0.47 0.17 0.40 0.40 - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 25.4 Open pose
2711 7.138735949731882 -0.835863 -23.8275 7 9 6 0.40 0.33 0.40 0.40 - yes excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 30.4 Open pose
2710 7.36282430530167 -0.802353 -20.9209 8 12 7 0.47 0.00 0.20 0.20 - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 27.6 Open pose
2704 7.393630303432996 -0.975173 -18.3243 8 11 6 0.40 0.00 0.20 0.20 - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 35.5 Open pose
2703 7.647620943229677 -1.01658 -22.7801 7 13 7 0.47 0.17 0.40 0.40 - yes excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 21.2 Open pose
2712 8.40071450794128 -0.93114 -28.0893 8 11 6 0.40 0.00 0.20 0.20 - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 43.2 Open pose
2707 9.48837237442649 -0.914761 -17.7651 8 10 7 0.47 0.17 0.20 0.40 - yes excluded; geometry warning; 7 clashes; 3 protein clashes; high strain Δ 23.8 Open pose
T20 — T20 12 poses · report dockmulti_91311c650f2e_T20
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
2797 4.685771653969921 -0.799809 -20.1413 6 10 6 0.75 0.00 0.00 0.00 - no geometry warning; 6 clashes; 8 protein contact clashes; high strain Δ 38.6 Open pose
2795 4.779944335954869 -0.779991 -16.2375 6 8 6 0.75 0.00 0.00 0.00 - no geometry warning; 8 clashes; 9 protein contact clashes; high strain Δ 27.5 Open pose
2791 5.072270948828102 -0.794023 -18.3397 7 7 5 0.62 0.00 0.00 0.00 - no geometry warning; 10 clashes; 9 protein contact clashes; high strain Δ 26.3 Open pose
2792 4.367507784873852 -0.732902 -15.5868 11 11 6 0.75 0.50 1.00 1.00 - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 22.4 Open pose
2790 4.8548898772728 -0.659226 -13.048 11 10 6 0.75 0.50 1.00 1.00 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 27.2 Open pose
2794 5.543309178842383 -0.692884 -14.5964 11 10 6 0.75 0.50 1.00 1.00 - yes excluded; geometry warning; 7 clashes; 2 protein clashes; high strain Δ 25.3 Open pose
2799 6.06163571208625 -0.840897 -14.1398 5 10 7 0.88 0.00 0.00 0.00 - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 45.6 Open pose
2798 6.14863387587142 -0.746412 -14.0623 8 12 6 0.75 0.50 1.00 1.00 - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 38.8 Open pose
2793 6.356495655852853 -0.788763 -15.6922 6 8 6 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 28.5 Open pose
2789 7.6739943905844665 -0.924801 -16.978 8 10 6 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 10 clashes; 2 protein clashes; high strain Δ 29.6 Open pose
2788 8.078867642488934 -0.727627 -14.8512 8 11 6 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 8 clashes; 3 protein clashes; high strain Δ 21.7 Open pose
2796 8.271898093931657 -0.720498 -18.3921 7 12 6 0.75 0.50 1.00 1.00 - yes excluded; geometry warning; 7 clashes; 2 protein clashes; high strain Δ 43.1 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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