FAIRMol

OSA_Lib_81

ID 2691

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (40)
2D structure

SMILES: O=C(CC[N@H+]1CC[C@H](O)CC1)O[C@@H]1C[C@]2([NH+]3CCCCC3)C[C@@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2

Formula: C33H46N2O3+2 | MW: 518.7420000000002

LogP: 2.5168000000000026 | TPSA: 55.41

HBA/HBD: 3/3 | RotB: 7

InChIKey: CPGMTBMOKHIYAT-AFNWZAHOSA-P

Recognized patterns

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

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

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.566851-
DOCK_BASE_INTER_RANK-0.533889-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT18.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID19-
DOCK_FINAL_RANK5.108063-
DOCK_FINAL_RANK5.118844-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1381-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA671-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY661-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:GLY851-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:PRO1871-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:SER431-
DOCK_IFP::B:SER711-
DOCK_IFP::B:SER861-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:TYR461-
DOCK_IFP::B:TYR691-
DOCK_IFP::B:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.730732-
DOCK_MAX_CLASH_OVERLAP0.730579-
DOCK_POSE_COUNT16-
DOCK_POSE_COUNT24-
DOCK_PRE_RANK3.943311-
DOCK_PRE_RANK4.116086-
DOCK_PRIMARY_POSE_ID32075-
DOCK_PRIMARY_POSE_ID50544-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_REPORT_IDdockmulti_91311c650f2e_T21-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA67;B:ALA90;B:GLY214;B:GLY215;B:GLY66;B:GLY85;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PRO187;B:PRO212;B:PRO213;B:SER86;B:TYR210;B:TYR69;B:VAL88-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:HIS138;B:ARG113;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:PRO12;B:SER43;B:SER71;B:TYR46-
DOCK_SCAFFOLDO=C(CC[NH+]1CCCCC1)OC1CC2([NH+]3CCCCC3)CC(c3ccccc3)C1C(c1ccccc1)C2-
DOCK_SCAFFOLDO=C(CC[NH+]1CCCCC1)OC1CC2([NH+]3CCCCC3)CC(c3ccccc3)C1C(c1ccccc1)C2-
DOCK_SCORE-21.714000-
DOCK_SCORE-20.252500-
DOCK_SCORE_INTER-21.540400-
DOCK_SCORE_INTER-20.287800-
DOCK_SCORE_INTER_KCAL-5.144838-
DOCK_SCORE_INTER_KCAL-4.845660-
DOCK_SCORE_INTER_NORM-0.566851-
DOCK_SCORE_INTER_NORM-0.533889-
DOCK_SCORE_INTRA-0.173666-
DOCK_SCORE_INTRA0.035256-
DOCK_SCORE_INTRA_KCAL-0.041479-
DOCK_SCORE_INTRA_KCAL0.008421-
DOCK_SCORE_INTRA_NORM-0.004570-
DOCK_SCORE_INTRA_NORM0.000928-
DOCK_SCORE_KCAL-5.186302-
DOCK_SCORE_KCAL-4.837229-
DOCK_SCORE_NORM-0.571422-
DOCK_SCORE_NORM-0.532962-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T15_top1000.sdf-
DOCK_SOURCE_FILEresults_T21_top1000.sdf-
DOCK_SOURCE_FORMULAC33H46N2O3+2-
DOCK_SOURCE_FORMULAC33H46N2O3+2-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS38.000000-
DOCK_SOURCE_HEAVY_ATOMS38.000000-
DOCK_SOURCE_LOGP2.516800-
DOCK_SOURCE_LOGP2.516800-
DOCK_SOURCE_MW518.742000-
DOCK_SOURCE_MW518.742000-
DOCK_SOURCE_NAMEOSA_Lib_81-
DOCK_SOURCE_NAMEOSA_Lib_81-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_TPSA55.410000-
DOCK_SOURCE_TPSA55.410000-
DOCK_STRAIN_DELTA31.412522-
DOCK_STRAIN_DELTA28.712641-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT15-
DOCK_TARGETT21-
EXACT_MASS518.3497461721801Da
FORMULAC33H46N2O3+2-
HBA3-
HBD3-
LOGP2.5168000000000026-
MOL_WEIGHT518.7420000000002g/mol
QED_SCORE0.49408583465804135-
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
T15 T15 dockmulti_91311c650f2e_T15 16
native pose available
 5.108062652817924 -21.714 10 0.77 - Best pose
T21 T21 dockmulti_91311c650f2e_T21 24
native pose available
 5.118844197338828 -20.2525 13 0.93 - Best pose
T15 — T15 16 poses · report dockmulti_91311c650f2e_T15
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
1233 5.108062652817924 -0.566851 -21.714 2 18 10 0.77 - - - - no geometry warning; 18 clashes; 3 protein contact clashes; high strain Δ 31.4 Open pose
1240 6.72809808959052 -0.530919 -10.9629 2 15 8 0.62 - - - - no geometry warning; 15 clashes; 7 protein contact clashes; high strain Δ 42.9 Open pose
1243 7.972900325709978 -0.427454 -13.8278 3 13 9 0.69 - - - - no geometry warning; 19 clashes; 7 protein contact clashes; high strain Δ 49.8 Open pose
1232 56.0974372376808 -0.628369 -21.9889 2 17 10 0.77 - - - - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
1230 56.24650637440186 -0.542465 -21.2873 3 18 9 0.69 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
1231 56.71856231975975 -0.646048 -22.5626 1 18 12 0.92 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
1241 57.10530924656318 -0.544253 -16.9418 2 18 8 0.62 - - - - yes excluded; geometry warning; 19 clashes; 1 protein clash Open pose
1239 57.32354923336081 -0.584148 -22.052 1 16 11 0.85 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
1234 57.37192550865022 -0.566843 -21.7794 3 14 8 0.62 - - - - yes excluded; geometry warning; 19 clashes; 1 protein clash Open pose
1228 57.40143333771146 -0.533218 -15.2276 1 16 11 0.85 - - - - yes excluded; geometry warning; 20 clashes; 1 protein clash Open pose
1229 57.55068983807212 -0.471561 -14.9148 4 16 10 0.77 - - - - yes excluded; geometry warning; 20 clashes; 1 protein clash Open pose
1242 58.32181283974052 -0.510452 -16.6109 4 16 10 0.77 - - - - yes excluded; geometry warning; 16 clashes; 2 protein clashes Open pose
1237 58.87316003111167 -0.561411 -20.9567 2 16 9 0.69 - - - - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
1236 59.56312805939392 -0.535284 -18.2806 3 14 8 0.62 - - - - yes excluded; geometry warning; 20 clashes; 2 protein clashes Open pose
1235 59.708204221566135 -0.487232 -16.2522 2 17 10 0.77 - - - - yes excluded; geometry warning; 20 clashes; 2 protein clashes Open pose
1238 62.94221917676568 -0.528143 -9.5401 5 14 8 0.62 - - - - yes excluded; geometry warning; 18 clashes; 4 protein clashes Open pose
T21 — T21 24 poses · report dockmulti_91311c650f2e_T21
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
688 5.118844197338828 -0.533889 -20.2525 5 16 13 0.93 0.33 0.44 0.50 - no geometry warning; 16 clashes; 4 protein contact clashes; high strain Δ 28.7 Open pose
684 5.359758274322091 -0.507086 -19.0515 4 16 13 0.93 0.25 0.33 0.38 - no geometry warning; 16 clashes; 4 protein contact clashes; high strain Δ 29.1 Open pose
687 5.672503075501361 -0.494819 -11.4173 5 15 13 0.93 0.33 0.44 0.50 - no geometry warning; 14 clashes; 6 protein contact clashes; high strain Δ 32.1 Open pose
693 6.716437492141773 -0.660521 -24.8723 8 17 13 0.93 0.42 0.56 0.75 - no geometry warning; 16 clashes; 7 protein contact clashes; high strain Δ 40.6 Open pose
694 6.818432434001148 -0.662928 -25.4814 5 17 13 0.93 0.33 0.44 0.50 - no geometry warning; 19 clashes; 9 protein contact clashes; high strain Δ 25.0 Open pose
680 54.465781541118496 -0.660854 -25.9226 8 17 13 0.93 0.42 0.44 0.62 - no geometry warning; 16 clashes; 5 protein contact clashes Open pose
676 54.956453536010784 -0.687023 -25.0028 5 17 13 0.93 0.33 0.44 0.50 - no geometry warning; 16 clashes; 7 protein contact clashes Open pose
697 7.3745758415848535 -0.523411 -17.3126 6 15 13 0.93 0.42 0.56 0.62 - yes excluded; geometry warning; 18 clashes; 1 protein clash; high strain Δ 25.4 Open pose
686 55.20348719051889 -0.452271 -16.7671 4 17 13 0.93 0.25 0.33 0.38 - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
681 55.91168162487478 -0.561169 -19.1767 6 16 13 0.93 0.42 0.56 0.62 - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
698 56.60903791811096 -0.608597 -24.7347 8 15 13 0.93 0.42 0.44 0.62 - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
679 56.757703456779765 -0.68094 -24.6794 6 16 13 0.93 0.42 0.56 0.62 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
689 56.8200606506775 -0.449072 -15.2495 6 16 13 0.93 0.33 0.33 0.38 - yes excluded; geometry warning; 19 clashes; 1 protein clash Open pose
695 56.85042607827746 -0.692223 -28.1183 5 15 13 0.93 0.33 0.44 0.50 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
692 57.11759172082649 -0.705079 -19.2281 8 16 12 0.86 0.50 0.56 0.62 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
678 57.20808087950098 -0.599406 -22.6474 8 16 14 1.00 0.42 0.44 0.62 - yes excluded; geometry warning; 16 clashes; 2 protein clashes Open pose
682 57.244889413301415 -0.607349 -14.2507 7 16 13 0.93 0.33 0.44 0.50 - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
685 57.417111411198476 -0.447649 -13.2217 5 14 13 0.93 0.25 0.22 0.25 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
691 57.70209219866167 -0.660382 -26.9123 6 16 13 0.93 0.33 0.44 0.50 - yes excluded; geometry warning; 20 clashes; 1 protein clash Open pose
690 57.868753466031855 -0.407421 -14.0332 6 16 13 0.93 0.33 0.44 0.50 - yes excluded; geometry warning; 19 clashes; 2 protein clashes Open pose
677 57.92064509658345 -0.68186 -21.9263 10 17 13 0.93 0.42 0.44 0.62 - yes excluded; geometry warning; 16 clashes; 2 protein clashes Open pose
675 58.15686272162161 -0.665912 -22.7104 6 17 13 0.93 0.33 0.44 0.50 - yes excluded; geometry warning; 18 clashes; 2 protein clashes Open pose
696 58.23738122099269 -0.678942 -26.4692 7 17 14 1.00 0.42 0.44 0.50 - yes excluded; geometry warning; 19 clashes; 2 protein clashes Open pose
683 58.94602323748377 -0.484814 -15.2022 4 14 11 0.79 0.33 0.44 0.50 - yes excluded; geometry warning; 17 clashes; 3 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.