FAIRMol

KB_Leish_188

ID 699

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+](Cc1nc2c(C(=O)N3CCN(Cc4ccccc4)CC3)cccc2[nH]1)[C@@H]1CCCc2cccnc21

Formula: C30H35N6O+ | MW: 495.65100000000035

LogP: 3.008200000000002 | TPSA: 69.56

HBA/HBD: 4/2 | RotB: 6

InChIKey: KIEVKAGTIBNAGZ-AREMUKBSSA-O

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern Gatekeeper aromatic Clear highlight

Bio motif

N-Methyl amide ×2 H-bond acceptor N ×5 H-bond acceptor O H-bond donor ×2 Gatekeeper aromatic ×2 β-Turn mimetic ×2 Metal chelator P-gp efflux flag ×2

Functional group

Carbonyl Amide Tertiary amine ×2 Lactam

Ring system

Benzene ×2 Pyridine Benzimidazole Imidazole
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.642205-
DOCK_BASE_INTER_RANK-0.559793-
DOCK_BASE_INTER_RANK-0.531814-
DOCK_BASE_INTER_RANK-0.366984-
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_COUNT15.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT9.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID16-
DOCK_EXPERIMENT_ID18-
DOCK_FINAL_RANK6.469183-
DOCK_FINAL_RANK4.824031-
DOCK_FINAL_RANK5.715452-
DOCK_FINAL_RANK6.359048-
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:ALA321-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASP1161-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS1141-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET4711-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:PRO991-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER4701-
DOCK_IFP::A:SER861-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR981-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.669600-
DOCK_MAX_CLASH_OVERLAP0.641159-
DOCK_MAX_CLASH_OVERLAP0.647931-
DOCK_MAX_CLASH_OVERLAP0.642286-
DOCK_POSE_COUNT10-
DOCK_POSE_COUNT10-
DOCK_POSE_COUNT18-
DOCK_POSE_COUNT10-
DOCK_PRE_RANK4.895352-
DOCK_PRE_RANK3.837567-
DOCK_PRE_RANK3.670000-
DOCK_PRE_RANK4.401512-
DOCK_PRIMARY_POSE_ID3906-
DOCK_PRIMARY_POSE_ID10832-
DOCK_PRIMARY_POSE_ID42611-
DOCK_PRIMARY_POSE_ID47682-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T03-
DOCK_REPORT_IDdockmulti_91311c650f2e_T07-
DOCK_REPORT_IDdockmulti_91311c650f2e_T18-
DOCK_REPORT_IDdockmulti_91311c650f2e_T20-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO88;A:SER86;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL87-
DOCK_RESIDUE_CONTACTSA:ASP161;A:CYS168;A:LEU208;A:LEU209;A:LYS114;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:PRO99;A:SER207;A:TRP221;A:TYR174;A:TYR98;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ASP116;A:GLU18;A:GLY13;A:GLY49;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:TRP21;A:TYR110;A:VAL53-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU467;A:LEU399;A:MET471;A:PHE396;A:PRO398;A:SER394;A:SER470;A:THR397-
DOCK_SCAFFOLDO=C(c1cccc2[nH]c(C[NH2+]C3CCCc4cccnc43)nc12)N1CCN(Cc2ccccc2)CC1-
DOCK_SCAFFOLDO=C(c1cccc2nc(CNC3CCCc4cccnc43)[nH]c12)N1CC[NH+](Cc2ccccc2)CC1-
DOCK_SCAFFOLDO=C(c1cccc2[nH]c(CNC3CCCc4cccnc43)nc12)N1CC[NH+](Cc2ccccc2)CC1-
DOCK_SCAFFOLDO=C(c1cccc2[nH]c(C[NH2+]C3CCCc4cccnc43)nc12)N1CCN(Cc2ccccc2)CC1-
DOCK_SCORE-21.229700-
DOCK_SCORE-17.959300-
DOCK_SCORE-22.122000-
DOCK_SCORE-12.988200-
DOCK_SCORE_INTER-23.761600-
DOCK_SCORE_INTER-20.712300-
DOCK_SCORE_INTER-19.677100-
DOCK_SCORE_INTER-13.578400-
DOCK_SCORE_INTER_KCAL-5.675363-
DOCK_SCORE_INTER_KCAL-4.947050-
DOCK_SCORE_INTER_KCAL-4.699797-
DOCK_SCORE_INTER_KCAL-3.243147-
DOCK_SCORE_INTER_NORM-0.642205-
DOCK_SCORE_INTER_NORM-0.559793-
DOCK_SCORE_INTER_NORM-0.531814-
DOCK_SCORE_INTER_NORM-0.366984-
DOCK_SCORE_INTRA2.531880-
DOCK_SCORE_INTRA2.753040-
DOCK_SCORE_INTRA-2.444880-
DOCK_SCORE_INTRA0.590241-
DOCK_SCORE_INTRA_KCAL0.604729-
DOCK_SCORE_INTRA_KCAL0.657553-
DOCK_SCORE_INTRA_KCAL-0.583950-
DOCK_SCORE_INTRA_KCAL0.140977-
DOCK_SCORE_INTRA_NORM0.068429-
DOCK_SCORE_INTRA_NORM0.074406-
DOCK_SCORE_INTRA_NORM-0.066078-
DOCK_SCORE_INTRA_NORM0.015953-
DOCK_SCORE_KCAL-5.070629-
DOCK_SCORE_KCAL-4.289507-
DOCK_SCORE_KCAL-5.283751-
DOCK_SCORE_KCAL-3.102180-
DOCK_SCORE_NORM-0.573776-
DOCK_SCORE_NORM-0.485386-
DOCK_SCORE_NORM-0.597892-
DOCK_SCORE_NORM-0.351032-
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_T03_top1000.sdf-
DOCK_SOURCE_FILEresults_T07_top1000.sdf-
DOCK_SOURCE_FILEresults_T18_top1000.sdf-
DOCK_SOURCE_FILEresults_T20_top1000.sdf-
DOCK_SOURCE_FORMULAC30H35N6O+-
DOCK_SOURCE_FORMULAC30H35N6O+-
DOCK_SOURCE_FORMULAC30H35N6O+-
DOCK_SOURCE_FORMULAC30H35N6O+-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_LOGP3.008200-
DOCK_SOURCE_LOGP3.008200-
DOCK_SOURCE_LOGP3.008200-
DOCK_SOURCE_LOGP3.008200-
DOCK_SOURCE_MW495.651000-
DOCK_SOURCE_MW495.651000-
DOCK_SOURCE_MW495.651000-
DOCK_SOURCE_MW495.651000-
DOCK_SOURCE_NAMEKB_Leish_188-
DOCK_SOURCE_NAMEKB_Leish_188-
DOCK_SOURCE_NAMEKB_Leish_188-
DOCK_SOURCE_NAMEKB_Leish_188-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_TPSA69.560000-
DOCK_SOURCE_TPSA69.560000-
DOCK_SOURCE_TPSA69.560000-
DOCK_SOURCE_TPSA69.560000-
DOCK_STRAIN_DELTA38.230532-
DOCK_STRAIN_DELTA28.441072-
DOCK_STRAIN_DELTA46.090855-
DOCK_STRAIN_DELTA44.625601-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT03-
DOCK_TARGETT07-
DOCK_TARGETT18-
DOCK_TARGETT20-
EXACT_MASS495.28668616009Da
FORMULAC30H35N6O+-
HBA4-
HBD2-
LOGP3.008200000000002-
MOL_WEIGHT495.65100000000035g/mol
QED_SCORE0.43159229820836303-
ROTATABLE_BONDS6-
TPSA69.56A^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
T07 T07 dockmulti_91311c650f2e_T07 10
native pose available
 4.824031120225275 -17.9593 15 0.79 - Best pose
T18 T18 dockmulti_91311c650f2e_T18 18
native pose available
 5.71545161130506 -22.122 8 0.62 - Best pose
T20 T20 dockmulti_91311c650f2e_T20 10
native pose available
 6.359048231967443 -12.9882 8 1.00 - Best pose
T03 T03 dockmulti_91311c650f2e_T03 10
native pose available
 6.469183471884971 -21.2297 17 0.85 - Best pose
T07 — T07 10 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
394 4.824031120225275 -0.559793 -17.9593 0 16 15 0.79 0.00 0.00 0.00 - no geometry warning; 15 clashes; 4 protein contact clashes; high strain Δ 28.4 Open pose
393 4.8342966363052895 -0.874586 -28.7263 2 16 15 0.79 0.00 0.00 0.00 - no geometry warning; 13 clashes; 3 protein contact clashes; high strain Δ 44.0 Open pose
401 5.544913036571565 -0.837917 -25.4211 2 14 12 0.63 0.00 0.00 0.20 - no geometry warning; 14 clashes; 5 protein contact clashes; high strain Δ 42.7 Open pose
400 5.991578804880139 -0.6343 -23.2541 0 16 15 0.79 0.00 0.00 0.00 - no geometry warning; 16 clashes; 8 protein contact clashes; high strain Δ 26.1 Open pose
395 6.732147949674597 -0.704644 -25.0006 0 16 15 0.79 0.00 0.00 0.00 - yes excluded; geometry warning; 18 clashes; 1 protein clash; high strain Δ 22.1 Open pose
397 7.780685289612809 -0.639316 -26.3868 1 15 15 0.79 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 31.3 Open pose
398 7.953263128225099 -0.8172 -28.1181 2 16 14 0.74 0.00 0.00 0.20 - yes excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 37.1 Open pose
396 8.068583176739661 -0.769401 -19.7046 0 15 14 0.74 0.00 0.00 0.00 - yes excluded; geometry warning; 17 clashes; 2 protein clashes; moderate strain Δ 19.3 Open pose
402 9.672259340185855 -0.599865 -14.2895 1 16 14 0.74 0.00 0.00 0.00 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 57.1 Open pose
399 56.65304746631722 -0.56375 -17.945 0 15 12 0.63 0.00 0.00 0.00 - yes excluded; geometry warning; 15 clashes; 2 protein clashes Open pose
T18 — T18 18 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
524 5.71545161130506 -0.531814 -22.122 2 12 8 0.62 - - - - no geometry warning; 14 clashes; 4 protein contact clashes; high strain Δ 46.1 Open pose
523 5.853583757572163 -0.475833 -14.4118 4 13 9 0.69 - - - - no geometry warning; 17 clashes; 6 protein contact clashes; high strain Δ 25.5 Open pose
533 6.016219807250548 -0.503386 -16.6918 1 13 10 0.77 - - - - no geometry warning; 16 clashes; 7 protein contact clashes; high strain Δ 27.8 Open pose
530 6.271765321214856 -0.532132 -26.5306 2 12 8 0.62 - - - - no geometry warning; 17 clashes; 6 protein contact clashes; high strain Δ 36.3 Open pose
538 6.461885054046319 -0.485127 -22.026 3 13 8 0.62 - - - - no geometry warning; 15 clashes; 6 protein contact clashes; high strain Δ 44.0 Open pose
527 7.163080623390221 -0.625227 -23.7366 4 13 9 0.69 - - - - no geometry warning; 17 clashes; 9 protein contact clashes; high strain Δ 38.2 Open pose
537 7.6183813565571885 -0.587778 -19.2357 2 16 11 0.85 - - - - no geometry warning; 18 clashes; 9 protein contact clashes; high strain Δ 39.8 Open pose
536 8.260915333543338 -0.552057 -24.578 1 13 9 0.69 - - - - no geometry warning; 17 clashes; 9 protein contact clashes; high strain Δ 54.0 Open pose
531 7.074134258414574 -0.475045 -19.5657 1 15 11 0.85 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 39.4 Open pose
529 7.461715263826837 -0.463645 -17.571 0 14 7 0.54 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 31.7 Open pose
528 7.486579424380058 -0.511433 -21.3373 5 14 10 0.77 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 39.0 Open pose
534 7.870906154971624 -0.549002 -23.6055 1 14 9 0.69 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 26.6 Open pose
526 8.830135839323713 -0.478375 -19.3293 2 15 7 0.54 - - - - yes excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 44.6 Open pose
540 9.305664535969818 -0.553463 -23.5298 5 15 10 0.77 - - - - yes excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 71.0 Open pose
532 57.0975813531502 -0.584451 -23.4639 1 13 9 0.69 - - - - yes excluded; geometry warning; 15 clashes; 2 protein clashes Open pose
539 57.32768770998607 -0.461476 -15.804 2 18 8 0.62 - - - - yes excluded; geometry warning; 20 clashes; 1 protein clash Open pose
525 58.73819404495769 -0.410954 -18.5926 4 17 13 1.00 - - - - yes excluded; geometry warning; 16 clashes; 2 protein clashes Open pose
535 59.36500216101931 -0.535377 -21.3038 3 14 9 0.69 - - - - yes excluded; geometry warning; 19 clashes; 3 protein clashes Open pose
T20 — T20 10 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
717 6.359048231967443 -0.366984 -12.9882 3 9 8 1.00 0.50 1.00 1.00 - no geometry warning; 17 clashes; 4 protein contact clashes; high strain Δ 44.6 Open pose
720 6.454657660615654 -0.439902 -16.8067 5 13 5 0.62 0.50 1.00 1.00 - no geometry warning; 17 clashes; 3 protein contact clashes; high strain Δ 49.0 Open pose
712 6.820650888681524 -0.391361 -14.3591 3 12 8 1.00 0.50 1.00 1.00 - no geometry warning; 16 clashes; 7 protein contact clashes; high strain Δ 39.0 Open pose
713 7.769950286759409 -0.481214 -15.2582 3 10 8 1.00 0.50 1.00 1.00 - no geometry warning; 16 clashes; 7 protein contact clashes; high strain Δ 58.2 Open pose
718 8.686843616583896 -0.450704 -19.2841 4 15 6 0.75 0.00 0.00 0.00 - no geometry warning; 20 clashes; 8 protein contact clashes; high strain Δ 56.5 Open pose
719 8.062327028852009 -0.470867 -13.935 3 10 8 1.00 0.50 1.00 1.00 - yes excluded; geometry warning; 18 clashes; 1 protein clash; high strain Δ 35.3 Open pose
711 8.236743801116575 -0.579801 -22.5862 5 14 8 1.00 0.00 0.00 0.00 - yes excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 41.1 Open pose
716 8.552341082283359 -0.374775 -12.8459 3 11 5 0.62 0.00 0.00 0.00 - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 37.6 Open pose
715 57.421555140899216 -0.539862 -20.0272 6 11 8 1.00 0.00 0.00 0.00 - yes excluded; geometry warning; 19 clashes; 1 protein clash Open pose
714 57.73022582961767 -0.443412 -16.8325 3 10 6 0.75 0.50 1.00 1.00 - yes excluded; geometry warning; 19 clashes; 2 protein clashes Open pose
T03 — T03 10 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
588 6.469183471884971 -0.642205 -21.2297 1 18 17 0.85 0.14 0.20 0.20 - no geometry warning; 17 clashes; 6 protein contact clashes; high strain Δ 38.2 Open pose
582 6.557615301449495 -0.660037 -17.1485 0 19 18 0.90 0.00 0.00 0.00 - no geometry warning; 16 clashes; 11 protein contact clashes; high strain Δ 20.9 Open pose
583 7.391532983625233 -0.715721 -21.8731 1 17 15 0.75 0.14 0.20 0.20 - no geometry warning; 17 clashes; 10 protein contact clashes; high strain Δ 38.4 Open pose
587 7.531982670403918 -0.586933 -20.6302 0 14 11 0.55 0.00 0.00 0.00 - yes excluded; geometry warning; 18 clashes; 1 protein clash; high strain Δ 29.2 Open pose
579 8.261263508834592 -0.708317 -21.9743 1 19 17 0.85 0.00 0.00 0.00 - yes excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 31.8 Open pose
585 8.383207669517338 -0.707315 -24.7732 0 19 18 0.90 0.00 0.00 0.00 - yes excluded; geometry warning; 20 clashes; 1 protein clash; high strain Δ 31.4 Open pose
581 8.603768764228624 -0.683635 -27.2741 1 21 18 0.90 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 2 protein clashes; moderate strain Δ 16.1 Open pose
580 10.447446779426922 -0.645172 -24.8712 3 10 7 0.35 0.29 0.20 0.20 - yes excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 56.3 Open pose
584 10.720186707206247 -0.783426 -21.1736 1 18 15 0.75 0.14 0.20 0.20 - yes excluded; geometry warning; 17 clashes; 2 protein clashes; high strain Δ 27.5 Open pose
586 59.099750611742564 -0.791936 -27.0296 1 20 17 0.85 0.14 0.20 0.20 - yes excluded; geometry warning; 16 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

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