FAIRMol

OSA_Lib_77

ID 308

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (48)
2D structure

SMILES: C[NH+](C)[C@]12C[C@H](OC(=O)CN3CCC(O)CC3)[C@H]([C@H](c3ccccc3)C1)[C@H](c1ccccc1)C2

Formula: C29H39N2O3+ | MW: 463.64200000000017

LogP: 2.619500000000002 | TPSA: 54.209999999999994

HBA/HBD: 4/2 | RotB: 6

InChIKey: PZDNXCCXVDVOLA-PWOFSUAHSA-O

Recognized patterns

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

Bio motif

H-bond acceptor N H-bond acceptor O ×2 H-bond donor ×2 Gatekeeper aromatic ×2 Metal chelator Retro-amide P-gp efflux flag

Functional group

Carbonyl Ester Alcohol Tertiary amine Ether

Ring system

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

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.559562-
DOCK_BASE_INTER_RANK-0.647076-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID2-
DOCK_FINAL_RANK5.608823-
DOCK_FINAL_RANK4.266797-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ARG481-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
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:PRO261-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:SER441-
DOCK_IFP::A:SER861-
DOCK_IFP::A:THR831-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TRP471-
DOCK_IFP::A:VAL491-
DOCK_IFP::A:VAL871-
DOCK_IFP::A:VAL91-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.736346-
DOCK_MAX_CLASH_OVERLAP0.736359-
DOCK_POSE_COUNT24-
DOCK_POSE_COUNT24-
DOCK_PRE_RANK5.011323-
DOCK_PRE_RANK3.087888-
DOCK_PRIMARY_POSE_ID1020-
DOCK_PRIMARY_POSE_ID4298-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T02-
DOCK_REPORT_IDdockmulti_91311c650f2e_T03-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASN65;A:ASP22;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO26;A:PRO27;A:PRO62;A:TRP25;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ARG48;A:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO88;A:SER44;A:SER86;A:THR83;A:TRP47;A:VAL49;A:VAL87-
DOCK_SCAFFOLDO=C(CN1CCCCC1)OC1CC2CC(c3ccccc3)C1C(c1ccccc1)C2-
DOCK_SCAFFOLDO=C(CN1CCCCC1)OC1CC2CC(c3ccccc3)C1C(c1ccccc1)C2-
DOCK_SCORE-18.278900-
DOCK_SCORE-18.890600-
DOCK_SCORE_INTER-19.025100-
DOCK_SCORE_INTER-22.000600-
DOCK_SCORE_INTER_KCAL-4.544069-
DOCK_SCORE_INTER_KCAL-5.254755-
DOCK_SCORE_INTER_NORM-0.559562-
DOCK_SCORE_INTER_NORM-0.647076-
DOCK_SCORE_INTRA0.746149-
DOCK_SCORE_INTRA3.109960-
DOCK_SCORE_INTRA_KCAL0.178215-
DOCK_SCORE_INTRA_KCAL0.742802-
DOCK_SCORE_INTRA_NORM0.021946-
DOCK_SCORE_INTRA_NORM0.091469-
DOCK_SCORE_KCAL-4.365842-
DOCK_SCORE_KCAL-4.511944-
DOCK_SCORE_NORM-0.537616-
DOCK_SCORE_NORM-0.555606-
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_T02_top1000.sdf-
DOCK_SOURCE_FILEresults_T03_top1000.sdf-
DOCK_SOURCE_FORMULAC29H39N2O3+-
DOCK_SOURCE_FORMULAC29H39N2O3+-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_LOGP2.619500-
DOCK_SOURCE_LOGP2.619500-
DOCK_SOURCE_MW463.642000-
DOCK_SOURCE_MW463.642000-
DOCK_SOURCE_NAMEOSA_Lib_77-
DOCK_SOURCE_NAMEOSA_Lib_77-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_TPSA54.210000-
DOCK_SOURCE_TPSA54.210000-
DOCK_STRAIN_DELTA21.958324-
DOCK_STRAIN_DELTA31.648474-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
DOCK_TARGETT03-
EXACT_MASS463.29551952809Da
FORMULAC29H39N2O3+-
HBA4-
HBD2-
LOGP2.619500000000002-
MOL_WEIGHT463.64200000000017g/mol
QED_SCORE0.6470524185353909-
ROTATABLE_BONDS6-
TPSA54.209999999999994A^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
 4.2667967127332425 -18.8906 13 0.65 - Best pose
T02 T02 dockmulti_91311c650f2e_T02 24
native pose available
 5.608822815282937 -18.2789 13 0.62 - 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
980 4.2667967127332425 -0.647076 -18.8906 1 17 13 0.65 0.14 0.20 0.20 - no geometry warning; 14 clashes; 2 protein contact clashes; high strain Δ 31.6 Open pose
964 4.4375082130399335 -0.666507 -20.7389 1 17 13 0.65 0.14 0.20 0.20 - no geometry warning; 15 clashes; 4 protein contact clashes; high strain Δ 22.5 Open pose
963 4.8283277279898265 -0.818882 -26.4773 0 22 18 0.90 0.00 0.00 0.00 - no geometry warning; 16 clashes; 5 protein contact clashes; high strain Δ 23.9 Open pose
976 4.861076246789533 -0.717485 -23.0849 3 19 14 0.70 0.14 0.20 0.20 - no geometry warning; 16 clashes; 3 protein contact clashes; high strain Δ 30.5 Open pose
975 5.658661119979025 -0.72701 -19.9178 3 16 15 0.75 0.43 0.60 0.60 - no geometry warning; 15 clashes; 5 protein contact clashes; high strain Δ 38.2 Open pose
972 5.872917234042555 -0.66726 -10.5276 2 16 12 0.60 0.29 0.20 0.20 - no geometry warning; 19 clashes; 3 protein contact clashes; high strain Δ 39.2 Open pose
965 54.268108346420284 -0.680293 -21.6517 1 15 12 0.60 0.14 0.20 0.20 - no geometry warning; 16 clashes; 5 protein contact clashes Open pose
969 54.730108154157584 -0.83792 -26.6193 2 19 16 0.80 0.29 0.20 0.20 - no geometry warning; 19 clashes; 5 protein contact clashes Open pose
966 54.90998971603653 -0.681929 -20.9942 2 18 14 0.70 0.14 0.20 0.20 - no geometry warning; 15 clashes; 8 protein contact clashes Open pose
974 55.25225600517029 -0.712966 -21.7259 2 17 13 0.65 0.29 0.20 0.20 - no geometry warning; 16 clashes; 8 protein contact clashes Open pose
957 55.33920843725555 -0.601959 -15.7833 1 17 13 0.65 0.00 0.00 0.00 - no geometry warning; 15 clashes; 9 protein contact clashes Open pose
961 55.34723382073465 -0.695261 -21.8508 1 19 15 0.75 0.14 0.20 0.20 - no geometry warning; 19 clashes; 7 protein contact clashes Open pose
970 56.763655045820364 -0.680825 -21.5861 1 17 13 0.65 0.00 0.00 0.00 - no geometry warning; 18 clashes; 12 protein contact clashes Open pose
979 56.22693303779636 -0.793334 -24.9168 1 22 18 0.90 0.14 0.20 0.20 - yes excluded; geometry warning; 20 clashes; 1 protein clash Open pose
959 56.22887233234621 -0.657743 -14.235 6 18 15 0.75 0.43 0.60 0.60 - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
971 56.25495307434291 -0.857331 -26.9352 1 21 18 0.90 0.14 0.20 0.20 - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
973 56.56725214004422 -0.623201 -24.1552 1 15 13 0.65 0.14 0.20 0.20 - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
968 56.7475004943868 -0.581465 -19.5245 6 18 14 0.70 0.29 0.20 0.20 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
967 56.759649217372015 -0.676006 -18.7339 3 20 17 0.85 0.29 0.40 0.40 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
978 57.32083151732589 -0.712682 -25.1394 4 20 18 0.90 0.43 0.60 0.60 - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
958 57.93847770081955 -0.710876 -22.6368 2 17 13 0.65 0.29 0.20 0.20 - yes excluded; geometry warning; 15 clashes; 3 protein clashes Open pose
977 58.49646276358023 -0.732312 -24.1209 2 15 14 0.70 0.29 0.20 0.20 - yes excluded; geometry warning; 15 clashes; 3 protein clashes Open pose
962 59.872548927288754 -0.784707 -24.1046 2 16 12 0.60 0.29 0.20 0.20 - yes excluded; geometry warning; 16 clashes; 2 protein clashes Open pose
960 62.283215330865104 -0.611563 -6.28831 4 22 15 0.75 0.29 0.20 0.20 - yes excluded; geometry warning; 18 clashes; 2 protein clashes Open pose
T02 — T02 24 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
1020 5.608822815282937 -0.559562 -18.2789 2 17 13 0.62 0.00 0.00 0.00 - no geometry warning; 14 clashes; 8 protein contact clashes; high strain Δ 22.0 Open pose
1017 5.943411109675365 -0.558633 -16.3741 1 15 13 0.62 0.00 0.00 0.00 - no geometry warning; 21 clashes; 5 protein contact clashes; high strain Δ 22.9 Open pose
1013 6.307109152626905 -0.591976 -22.2418 4 17 13 0.62 0.40 0.40 0.40 - no geometry warning; 15 clashes; 8 protein contact clashes; high strain Δ 32.0 Open pose
998 6.617839771151886 -0.692384 -24.2271 4 22 18 0.86 0.60 0.60 0.60 - no geometry warning; 13 clashes; 10 protein contact clashes; high strain Δ 34.0 Open pose
1005 7.263428324635448 -0.598723 -20.9956 0 17 16 0.76 0.00 0.00 0.00 - no geometry warning; 13 clashes; 10 protein contact clashes; high strain Δ 43.6 Open pose
1001 8.518952245362764 -0.512154 -10.4528 2 19 15 0.71 0.00 0.00 0.00 - no geometry warning; 17 clashes; 13 protein contact clashes; high strain Δ 36.9 Open pose
1018 55.577770402172845 -0.615158 -14.106 2 15 12 0.57 0.40 0.40 0.40 - no geometry warning; 16 clashes; 9 protein contact clashes Open pose
1015 55.7401178962693 -0.644859 -23.9105 4 18 18 0.86 0.40 0.40 0.40 - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
1014 56.3140252935371 -0.690966 -20.8452 2 22 18 0.86 0.20 0.20 0.20 - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
999 56.37188078468921 -0.631895 -19.5435 1 19 16 0.76 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
997 57.3249242113801 -0.604676 -18.5954 4 17 14 0.67 0.40 0.40 0.40 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
1009 57.394715812575434 -0.52356 -11.3693 2 16 12 0.57 0.00 0.20 0.20 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
1002 57.4808605706708 -0.617815 -16.9265 5 18 16 0.76 0.20 0.20 0.20 - yes excluded; geometry warning; 18 clashes; 2 protein clashes Open pose
1000 57.625401861715766 -0.674365 -18.6906 4 18 17 0.81 0.60 0.60 0.60 - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
1019 57.800249436248784 -0.723992 -26.6835 1 24 20 0.95 0.20 0.20 0.20 - yes excluded; geometry warning; 15 clashes; 3 protein clashes Open pose
1003 58.20546004129062 -0.675781 -24.2705 2 24 20 0.95 0.20 0.20 0.20 - yes excluded; geometry warning; 15 clashes; 3 protein clashes Open pose
1006 58.38086441393017 -0.693607 -24.2081 5 21 18 0.86 0.60 0.60 0.60 - yes excluded; geometry warning; 14 clashes; 2 protein clashes Open pose
1012 58.925483999481 -0.743273 -20.6742 3 19 17 0.81 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 2 protein clashes Open pose
1016 59.78910891302541 -0.540698 -18.6917 4 19 19 0.90 0.20 0.20 0.20 - yes excluded; geometry warning; 16 clashes; 2 protein clashes Open pose
1011 59.83248892398216 -0.718821 -24.3108 3 20 17 0.81 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 2 protein clashes Open pose
1004 59.87167927601356 -0.603058 -21.4062 2 20 18 0.86 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 3 protein clashes Open pose
1008 60.23140483524128 -0.615151 -10.199 0 19 17 0.81 0.00 0.00 0.00 - yes excluded; geometry warning; 15 clashes; 3 protein clashes Open pose
1007 60.38065659113832 -0.565567 -15.815 5 18 15 0.71 0.40 0.40 0.40 - yes excluded; geometry warning; 16 clashes; 2 protein clashes Open pose
1010 60.75011301860987 -0.623404 -16.21 1 20 18 0.86 0.00 0.00 0.00 - yes excluded; geometry warning; 22 clashes; 3 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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