FAIRMol

OSA_Lib_84

ID 347

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

SMILES: C[NH+](C)[C@@]12C[C@H](c3ccccc3)[C@@H]([C@H](OC(=O)CC[N@H+]3CC[C@@H](O)CC3)C1)[C@H](c1ccccc1)C2

Formula: C30H42N2O3+2 | MW: 478.6770000000002

LogP: 1.592500000000003 | TPSA: 55.41

HBA/HBD: 3/3 | RotB: 7

InChIKey: BSRAWBYCTCKUOT-MMAVNDQVSA-P

Recognized patterns

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

Bio motif

H-bond acceptor O ×2 H-bond donor ×3 Gatekeeper aromatic ×2 Metal chelator

Functional group

Carbonyl Ester Alcohol Ether

Ring system

Benzene ×2 Piperidine Cyclohexane ×3 Pipecolinyl ring
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.570811-
DOCK_BASE_INTER_RANK-0.612484-
DOCK_BASE_INTER_RANK-0.579549-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID8-
DOCK_FINAL_RANK5.988283-
DOCK_FINAL_RANK5.313329-
DOCK_FINAL_RANK6.323121-
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:ALA101-
DOCK_IFP::A:ALA151-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG481-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP131-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLN361-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:GLY771-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE761-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1011-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:SER461-
DOCK_IFP::A:SER601-
DOCK_IFP::A:SER861-
DOCK_IFP::A:THR541-
DOCK_IFP::A:THR741-
DOCK_IFP::A:THR831-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TRP471-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL491-
DOCK_IFP::A:VAL871-
DOCK_IFP::A:VAL91-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.736409-
DOCK_MAX_CLASH_OVERLAP0.736438-
DOCK_MAX_CLASH_OVERLAP0.736491-
DOCK_POSE_COUNT16-
DOCK_POSE_COUNT24-
DOCK_POSE_COUNT24-
DOCK_PRE_RANK4.635749-
DOCK_PRE_RANK4.300898-
DOCK_PRE_RANK5.376439-
DOCK_PRIMARY_POSE_ID1111-
DOCK_PRIMARY_POSE_ID4373-
DOCK_PRIMARY_POSE_ID18288-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T02-
DOCK_REPORT_IDdockmulti_91311c650f2e_T03-
DOCK_REPORT_IDdockmulti_91311c650f2e_T10-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASN65;A:GLN36;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:SER60;A:TRP25;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG48;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO88;A:SER86;A:THR54;A:THR83;A:TRP47;A:VAL31;A:VAL49;A:VAL87-
DOCK_RESIDUE_CONTACTSA:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:ASP13;A:CYS72;A:GLY73;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:ILE76;A:LEU101;A:SER46;A:THR74;A:TYR49-
DOCK_SCAFFOLDO=C(CC[NH+]1CCCCC1)OC1CC2CC(c3ccccc3)C1C(c1ccccc1)C2-
DOCK_SCAFFOLDO=C(CC[NH+]1CCCCC1)OC1CC2CC(c3ccccc3)C1C(c1ccccc1)C2-
DOCK_SCAFFOLDO=C(CC[NH+]1CCCCC1)OC1CC2CC(c3ccccc3)C1C(c1ccccc1)C2-
DOCK_SCORE-8.078880-
DOCK_SCORE-18.910300-
DOCK_SCORE-19.246200-
DOCK_SCORE_INTER-19.978400-
DOCK_SCORE_INTER-21.436900-
DOCK_SCORE_INTER-20.284200-
DOCK_SCORE_INTER_KCAL-4.771761-
DOCK_SCORE_INTER_KCAL-5.120118-
DOCK_SCORE_INTER_KCAL-4.844800-
DOCK_SCORE_INTER_NORM-0.570811-
DOCK_SCORE_INTER_NORM-0.612484-
DOCK_SCORE_INTER_NORM-0.579549-
DOCK_SCORE_INTRA11.899500-
DOCK_SCORE_INTRA2.526630-
DOCK_SCORE_INTRA1.037980-
DOCK_SCORE_INTRA_KCAL2.842148-
DOCK_SCORE_INTRA_KCAL0.603475-
DOCK_SCORE_INTRA_KCAL0.247917-
DOCK_SCORE_INTRA_NORM0.339986-
DOCK_SCORE_INTRA_NORM0.072190-
DOCK_SCORE_INTRA_NORM0.029657-
DOCK_SCORE_KCAL-1.929608-
DOCK_SCORE_KCAL-4.516650-
DOCK_SCORE_KCAL-4.596878-
DOCK_SCORE_NORM-0.230825-
DOCK_SCORE_NORM-0.540294-
DOCK_SCORE_NORM-0.549893-
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_T02_top1000.sdf-
DOCK_SOURCE_FILEresults_T03_top1000.sdf-
DOCK_SOURCE_FILEresults_T10_top1000.sdf-
DOCK_SOURCE_FORMULAC30H42N2O3+2-
DOCK_SOURCE_FORMULAC30H42N2O3+2-
DOCK_SOURCE_FORMULAC30H42N2O3+2-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS35.000000-
DOCK_SOURCE_HEAVY_ATOMS35.000000-
DOCK_SOURCE_HEAVY_ATOMS35.000000-
DOCK_SOURCE_LOGP1.592500-
DOCK_SOURCE_LOGP1.592500-
DOCK_SOURCE_LOGP1.592500-
DOCK_SOURCE_MW478.677000-
DOCK_SOURCE_MW478.677000-
DOCK_SOURCE_MW478.677000-
DOCK_SOURCE_NAMEOSA_Lib_84-
DOCK_SOURCE_NAMEOSA_Lib_84-
DOCK_SOURCE_NAMEOSA_Lib_84-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_TPSA55.410000-
DOCK_SOURCE_TPSA55.410000-
DOCK_SOURCE_TPSA55.410000-
DOCK_STRAIN_DELTA34.542229-
DOCK_STRAIN_DELTA28.873841-
DOCK_STRAIN_DELTA27.778019-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
DOCK_TARGETT03-
DOCK_TARGETT10-
EXACT_MASS478.31844604418Da
FORMULAC30H42N2O3+2-
HBA3-
HBD3-
LOGP1.592500000000003-
MOL_WEIGHT478.6770000000002g/mol
QED_SCORE0.5301313519967118-
ROTATABLE_BONDS7-
TPSA55.41A^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
T03 T03 dockmulti_91311c650f2e_T03 24
native pose available
 5.313328596878003 -18.9103 15 0.75 - Best pose
T02 T02 dockmulti_91311c650f2e_T02 16
native pose available
 5.988282725291934 -8.07888 15 0.71 - Best pose
T10 T10 dockmulti_91311c650f2e_T10 24
native pose available
 6.323120530680791 -19.2462 16 0.94 - Best 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
1055 5.313328596878003 -0.612484 -18.9103 0 18 15 0.75 0.00 0.00 0.00 - no geometry warning; 16 clashes; 5 protein contact clashes; high strain Δ 28.9 Open pose
1066 6.50554339869121 -0.661308 -16.3273 3 19 18 0.90 0.43 0.60 0.60 - no geometry warning; 17 clashes; 7 protein contact clashes; high strain Δ 33.9 Open pose
1065 6.568253867525926 -0.611064 -15.647 2 19 14 0.70 0.14 0.20 0.20 - no geometry warning; 16 clashes; 6 protein contact clashes; high strain Δ 43.0 Open pose
1054 6.713041137958088 -0.554606 -17.7904 3 20 16 0.80 0.00 0.00 0.00 - no geometry warning; 17 clashes; 9 protein contact clashes; high strain Δ 28.3 Open pose
1048 6.85325019789474 -0.581063 -21.0538 0 15 12 0.60 0.00 0.00 0.00 - no geometry warning; 16 clashes; 9 protein contact clashes; high strain Δ 34.9 Open pose
1068 7.1399807136827 -0.689684 -19.87 4 18 16 0.80 0.29 0.40 0.40 - no geometry warning; 17 clashes; 8 protein contact clashes; high strain Δ 41.4 Open pose
1063 55.62898232574176 -0.665917 -17.2122 0 20 16 0.80 0.00 0.00 0.00 - no geometry warning; 19 clashes; 8 protein contact clashes Open pose
1056 55.90140041925345 -0.617017 -14.352 2 16 13 0.65 0.29 0.20 0.20 - no geometry warning; 17 clashes; 10 protein contact clashes Open pose
1051 56.641776096054365 -0.746961 -20.3703 0 22 18 0.90 0.00 0.00 0.00 - no geometry warning; 21 clashes; 10 protein contact clashes Open pose
1067 56.425855623370396 -0.788506 -22.0939 1 21 18 0.90 0.00 0.00 0.00 - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
1052 56.54367311783271 -0.667232 -14.1979 1 17 12 0.60 0.14 0.20 0.20 - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
1062 56.7457335393394 -0.598921 -21.0503 1 13 9 0.45 0.00 0.00 0.00 - yes excluded; geometry warning; 15 clashes; 2 protein clashes Open pose
1060 56.88122770236947 -0.684093 -21.6167 2 15 11 0.55 0.29 0.20 0.20 - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
1047 57.075008099644876 -0.629676 -17.8448 2 17 14 0.70 0.00 0.00 0.00 - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
1046 57.253066991192924 -0.584392 -17.926 1 19 15 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
1057 57.42933461016668 -0.547606 -15.8139 2 16 11 0.55 0.29 0.20 0.20 - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
1064 57.56952935530013 -0.676322 -19.8317 1 18 16 0.80 0.14 0.20 0.20 - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
1059 58.14142217846666 -0.698779 -20.3778 2 21 18 0.90 0.00 0.00 0.00 - yes excluded; geometry warning; 21 clashes; 1 protein clash Open pose
1050 58.23071824909503 -0.723755 -21.8716 1 15 12 0.60 0.00 0.00 0.00 - yes excluded; geometry warning; 18 clashes; 2 protein clashes Open pose
1045 58.360638563081004 -0.755706 -20.2963 5 18 16 0.80 0.29 0.40 0.40 - yes excluded; geometry warning; 21 clashes; 1 protein clash Open pose
1049 58.3822084194494 -0.594774 -22.2501 2 11 9 0.45 0.00 0.00 0.00 - yes excluded; geometry warning; 15 clashes; 2 protein clashes Open pose
1061 58.68049224120255 -0.610465 -20.2738 2 17 13 0.65 0.14 0.20 0.20 - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
1058 59.12153058551491 -0.618346 -13.9963 3 16 13 0.65 0.14 0.20 0.20 - yes excluded; geometry warning; 19 clashes; 2 protein clashes Open pose
1053 64.16778935268795 -0.634539 -19.648 1 18 15 0.75 0.14 0.20 0.20 - yes excluded; geometry warning; 18 clashes; 4 protein clashes 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
1111 5.988282725291934 -0.570811 -8.07888 2 18 15 0.71 0.00 0.00 0.00 - no geometry warning; 17 clashes; 5 protein contact clashes; high strain Δ 34.5 Open pose
1108 6.092297833020478 -0.655499 -18.069 1 19 17 0.81 0.00 0.00 0.00 - no geometry warning; 17 clashes; 7 protein contact clashes; high strain Δ 29.4 Open pose
1114 7.602068458155432 -0.596839 -14.0415 4 19 16 0.76 0.60 0.60 0.60 - no geometry warning; 17 clashes; 9 protein contact clashes; high strain Δ 43.5 Open pose
1110 56.51773991033714 -0.619035 -21.0296 3 21 19 0.90 0.60 0.60 0.60 - no geometry warning; 19 clashes; 11 protein contact clashes Open pose
1109 56.57259995587179 -0.531233 -8.34814 1 17 15 0.71 0.20 0.20 0.20 - no geometry warning; 21 clashes; 9 protein contact clashes Open pose
1104 56.759070891457476 -0.666067 -19.5598 2 17 14 0.67 0.00 0.00 0.00 - no geometry warning; 20 clashes; 11 protein contact clashes Open pose
1107 56.159883063747614 -0.589322 -12.9484 0 21 18 0.86 0.00 0.00 0.00 - yes excluded; geometry warning; 20 clashes; 1 protein clash Open pose
1101 56.53961540616086 -0.593157 -20.3236 3 21 17 0.81 0.20 0.20 0.20 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
1105 56.80164721567153 -0.581867 -18.3978 4 20 18 0.86 0.20 0.20 0.20 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
1103 56.80535482516133 -0.587925 -10.9579 2 16 14 0.67 0.20 0.20 0.20 - yes excluded; geometry warning; 16 clashes; 2 protein clashes Open pose
1113 56.84804431874544 -0.584243 -21.7354 4 17 17 0.81 0.40 0.40 0.40 - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
1112 57.28994090004693 -0.547133 -18.9455 5 19 17 0.81 0.60 0.60 0.60 - yes excluded; geometry warning; 15 clashes; 2 protein clashes Open pose
1106 57.57225940358665 -0.610146 -17.3823 2 16 16 0.76 0.00 0.00 0.00 - yes excluded; geometry warning; 17 clashes; 2 protein clashes Open pose
1102 57.72100554110568 -0.648471 -19.9743 1 19 15 0.71 0.00 0.00 0.00 - yes excluded; geometry warning; 20 clashes; 1 protein clash Open pose
1115 57.84458738283716 -0.697945 -18.3648 2 19 17 0.81 0.00 0.00 0.00 - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
1116 58.76421747856189 -0.583896 -15.9692 4 18 17 0.81 0.40 0.40 0.40 - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
T10 — T10 24 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
482 6.323120530680791 -0.579549 -19.2462 8 17 16 0.94 0.38 0.36 0.45 - no geometry warning; 16 clashes; 8 protein contact clashes; high strain Δ 27.8 Open pose
475 7.802690905935957 -0.863376 -26.0776 11 18 16 0.94 0.54 0.55 0.73 - no geometry warning; 17 clashes; 11 protein contact clashes; high strain Δ 40.2 Open pose
494 7.058518467030137 -0.730332 -23.7163 9 15 15 0.88 0.46 0.45 0.64 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 25.3 Open pose
489 7.505909064837407 -0.846 -28.4809 9 17 15 0.88 0.38 0.36 0.64 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 28.2 Open pose
491 7.627376238736397 -0.803525 -23.8294 9 15 15 0.88 0.38 0.36 0.64 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 28.2 Open pose
477 8.816182954140789 -0.857347 -12.5541 8 18 16 0.94 0.38 0.45 0.64 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 59.5 Open pose
472 56.24142153355094 -0.791382 -22.8879 7 18 17 1.00 0.31 0.36 0.55 - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
479 56.582124053825474 -0.746436 -18.3532 8 17 17 1.00 0.38 0.45 0.64 - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
478 56.87215583759871 -0.688083 -23.3657 9 16 15 0.88 0.46 0.45 0.64 - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
488 56.92737903641403 -0.826983 -26.0155 8 17 16 0.94 0.38 0.45 0.64 - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
486 57.03505156484431 -0.615421 -20.8054 8 17 16 0.94 0.38 0.36 0.45 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
476 57.30781031362373 -0.861047 -22.4843 8 17 16 0.94 0.38 0.36 0.55 - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
484 58.12728328618293 -0.579573 -17.9339 7 13 13 0.76 0.38 0.45 0.55 - yes excluded; geometry warning; 15 clashes; 2 protein clashes Open pose
480 58.23380991509278 -0.578297 -16.1747 6 16 16 0.94 0.31 0.36 0.45 - yes excluded; geometry warning; 17 clashes; 2 protein clashes Open pose
487 58.95863723810485 -0.504495 -10.2032 6 15 15 0.88 0.38 0.27 0.27 - yes excluded; geometry warning; 14 clashes; 3 protein clashes Open pose
492 58.974693798442935 -0.774617 -22.1204 8 17 16 0.94 0.31 0.27 0.55 - yes excluded; geometry warning; 14 clashes; 3 protein clashes Open pose
483 59.12197035768773 -0.559579 -17.5314 4 14 13 0.76 0.31 0.27 0.27 - yes excluded; geometry warning; 16 clashes; 3 protein clashes Open pose
473 59.172575797327 -0.781301 -24.6413 10 19 16 0.94 0.54 0.55 0.73 - yes excluded; geometry warning; 17 clashes; 3 protein clashes Open pose
485 59.19387800585095 -0.592835 -17.5626 5 13 12 0.71 0.31 0.36 0.36 - yes excluded; geometry warning; 19 clashes; 2 protein clashes Open pose
495 59.26072218810411 -0.747936 -9.85485 8 16 15 0.88 0.31 0.27 0.45 - yes excluded; geometry warning; 13 clashes; 3 protein clashes Open pose
474 59.49695670503676 -0.779613 -23.305 8 19 17 1.00 0.38 0.45 0.64 - yes excluded; geometry warning; 16 clashes; 3 protein clashes Open pose
490 59.68628364171217 -0.752681 -18.5042 8 15 14 0.82 0.38 0.36 0.55 - yes excluded; geometry warning; 15 clashes; 3 protein clashes Open pose
493 60.34995577033395 -0.820578 -27.52 9 16 16 0.94 0.38 0.45 0.73 - yes excluded; geometry warning; 16 clashes; 4 protein clashes Open pose
481 60.36685694644978 -0.601056 -19.1838 6 14 13 0.76 0.38 0.45 0.45 - yes excluded; geometry warning; 16 clashes; 4 protein clashes Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.
Loading PharmaFP-250 analysis…

Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
Loading drug matches…

Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

Loading…

ADMET Profile

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

Loading…

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.
Loading…

⚗ 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.