FAIRMol

OSA_Lib_235

ID 150

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (32)
2D structure

SMILES: c1ccc([C@H]2C[C@]3([NH+]4CCCC4)C[C@H]([NH2+]CC[NH+]4CCCC4)[C@H]2[C@H](c2ccccc2)C3)cc1

Formula: C30H44N3+3 | MW: 446.70300000000026

LogP: 1.3959000000000037 | TPSA: 25.490000000000002

HBA/HBD: -/3 | RotB: 7

InChIKey: ZHZNBSBRTKPMGE-RULDIGERSA-Q

Recognized patterns

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

Bio motif

H-bond donor ×3 Gatekeeper aromatic ×2

Ring system

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

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.657833-
DOCK_BASE_INTER_RANK-0.650834-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID14-
DOCK_FINAL_RANK4.252212-
DOCK_FINAL_RANK5.199193-
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:ALA901-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASN911-
DOCK_IFP::A:GLN361-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2151-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET701-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER601-
DOCK_IFP::A:SER861-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TRP921-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL881-
DOCK_IFP::A:VAL91-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.744008-
DOCK_MAX_CLASH_OVERLAP0.743999-
DOCK_POSE_COUNT16-
DOCK_POSE_COUNT16-
DOCK_PRE_RANK3.228497-
DOCK_PRE_RANK4.486633-
DOCK_PRIMARY_POSE_ID1551-
DOCK_PRIMARY_POSE_ID36855-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T02-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
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:PRO62;A:SER60;A:TRP25;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA90;A:ASN91;A:GLY214;A:GLY215;A:LYS211;A:LYS89;A:MET70;A:PRO187;A:PRO212;A:PRO213;A:SER86;A:TRP92;A:TYR210;A:VAL88-
DOCK_SCAFFOLDc1ccc(C2CC3([NH+]4CCCC4)CC([NH2+]CC[NH+]4CCCC4)C2C(c2ccccc2)C3)cc1-
DOCK_SCAFFOLDc1ccc(C2CC3([NH+]4CCCC4)CC([NH2+]CC[NH+]4CCCC4)C2C(c2ccccc2)C3)cc1-
DOCK_SCORE-19.981300-
DOCK_SCORE-19.806400-
DOCK_SCORE_INTER-21.708500-
DOCK_SCORE_INTER-21.477500-
DOCK_SCORE_INTER_KCAL-5.184988-
DOCK_SCORE_INTER_KCAL-5.129815-
DOCK_SCORE_INTER_NORM-0.657833-
DOCK_SCORE_INTER_NORM-0.650834-
DOCK_SCORE_INTRA1.727210-
DOCK_SCORE_INTRA1.671170-
DOCK_SCORE_INTRA_KCAL0.412537-
DOCK_SCORE_INTRA_KCAL0.399152-
DOCK_SCORE_INTRA_NORM0.052340-
DOCK_SCORE_INTRA_NORM0.050641-
DOCK_SCORE_KCAL-4.772454-
DOCK_SCORE_KCAL-4.730679-
DOCK_SCORE_NORM-0.605493-
DOCK_SCORE_NORM-0.600193-
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_T16_top1000.sdf-
DOCK_SOURCE_FORMULAC30H44N3+3-
DOCK_SOURCE_FORMULAC30H44N3+3-
DOCK_SOURCE_HBA0.000000-
DOCK_SOURCE_HBA0.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_LOGP1.395900-
DOCK_SOURCE_LOGP1.395900-
DOCK_SOURCE_MW446.703000-
DOCK_SOURCE_MW446.703000-
DOCK_SOURCE_NAMEOSA_Lib_235-
DOCK_SOURCE_NAMEOSA_Lib_235-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_TPSA25.490000-
DOCK_SOURCE_TPSA25.490000-
DOCK_STRAIN_DELTA29.061919-
DOCK_STRAIN_DELTA23.876007-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
DOCK_TARGETT16-
EXACT_MASS446.35187766826994Da
FORMULAC30H44N3+3-
HBA0-
HBD3-
LOGP1.3959000000000037-
MOL_WEIGHT446.70300000000026g/mol
QED_SCORE0.5732625266487664-
ROTATABLE_BONDS7-
TPSA25.490000000000002A^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
T02 T02 dockmulti_91311c650f2e_T02 16
native pose available
 4.252212003843949 -19.9813 16 0.76 - Best pose
T16 T16 dockmulti_91311c650f2e_T16 16
native pose available
 5.1991932031029835 -19.8064 7 0.58 - Best 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
1551 4.252212003843949 -0.657833 -19.9813 2 19 16 0.76 0.00 0.20 0.20 - no geometry warning; 13 clashes; 3 protein contact clashes; high strain Δ 29.1 Open pose
1547 4.270177561123128 -0.756068 -22.045 1 21 18 0.86 0.00 0.00 0.00 - no geometry warning; 13 clashes; 6 protein contact clashes; moderate strain Δ 19.9 Open pose
1549 4.7923228055540505 -0.710804 -20.4582 1 19 16 0.76 0.00 0.00 0.00 - no geometry warning; 13 clashes; 4 protein contact clashes; high strain Δ 32.4 Open pose
1540 7.241663911939513 -0.653232 -17.9125 1 20 17 0.81 0.00 0.20 0.20 - no geometry warning; 16 clashes; 10 protein contact clashes; high strain Δ 34.6 Open pose
1550 54.16526176196174 -0.68419 -20.4479 0 21 18 0.86 0.00 0.00 0.00 - no geometry warning; 15 clashes; 5 protein contact clashes Open pose
1545 54.26815088337421 -0.583031 -16.767 1 19 17 0.81 0.00 0.00 0.00 - no geometry warning; 13 clashes; 6 protein contact clashes Open pose
1539 4.790112908599364 -0.7203 -25.0171 0 21 18 0.86 0.00 0.00 0.00 - yes excluded; hard geometry fail; 1 severe clash; 5 protein contact clashes; high strain Δ 21.0 Open pose
1541 6.222860247407968 -0.675078 -22.9256 2 20 16 0.76 0.00 0.20 0.20 - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 27.4 Open pose
1552 54.7880136804891 -0.567647 -15.972 1 17 16 0.76 0.00 0.00 0.00 - yes excluded; geometry warning; 12 clashes; 1 protein clash Open pose
1542 55.65947317182066 -0.53335 -15.1064 0 21 18 0.86 0.00 0.00 0.00 - yes excluded; hard geometry fail; 1 severe clash; 7 protein contact clashes Open pose
1543 56.942765204530374 -0.558203 -18.219 1 17 14 0.67 0.00 0.20 0.20 - yes excluded; hard geometry fail; 1 severe clash; 2 protein clashes Open pose
1544 57.2769624440846 -0.682128 -16.3249 3 19 16 0.76 0.20 0.20 0.20 - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
1538 57.423978081840794 -0.616796 -18.4722 1 20 17 0.81 0.00 0.00 0.00 - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
1548 57.68182475116167 -0.84579 -22.4912 3 20 17 0.81 0.20 0.20 0.20 - yes excluded; geometry warning; 12 clashes; 2 protein clashes Open pose
1546 58.05655491284169 -0.614831 -17.2378 0 19 16 0.76 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 2 protein clashes Open pose
1537 61.108481870750545 -0.641396 -15.7021 1 19 16 0.76 0.00 0.00 0.00 - yes excluded; geometry warning; 11 clashes; 3 protein clashes Open pose
T16 — T16 16 poses · report dockmulti_91311c650f2e_T16
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
2214 5.1991932031029835 -0.650834 -19.8064 3 14 7 0.58 - - - - no geometry warning; 13 clashes; 7 protein contact clashes; high strain Δ 23.9 Open pose
2200 5.250860532097072 -0.547741 -11.2496 1 16 7 0.58 - - - - no geometry warning; 14 clashes; 3 protein contact clashes; high strain Δ 40.2 Open pose
2215 5.533312824565025 -0.517407 -14.7531 1 17 10 0.83 - - - - no geometry warning; 12 clashes; 9 protein contact clashes; high strain Δ 20.6 Open pose
2211 5.578324714447657 -0.64014 -18.1966 2 14 7 0.58 - - - - no geometry warning; 13 clashes; 8 protein contact clashes; high strain Δ 25.6 Open pose
2204 6.278451669230256 -0.468922 -14.2477 1 15 11 0.92 - - - - no geometry warning; 12 clashes; 5 protein contact clashes; high strain Δ 51.4 Open pose
2213 55.55923590109467 -0.607584 -18.3314 1 14 8 0.67 - - - - no geometry warning; 14 clashes; 10 protein contact clashes Open pose
2206 4.206772564845777 -0.608659 -20.8404 2 13 8 0.67 - - - - yes excluded; hard geometry fail; 1 severe clash; 3 protein contact clashes; high strain Δ 22.5 Open pose
2208 54.6560113056287 -0.620354 -19.3869 2 16 9 0.75 - - - - yes excluded; geometry warning; 11 clashes; 1 protein clash Open pose
2212 54.886739000819865 -0.656739 -18.9855 3 15 10 0.83 - - - - yes excluded; geometry warning; 12 clashes; 1 protein clash Open pose
2205 55.148009315667025 -0.567686 -15.3033 2 16 9 0.75 - - - - yes excluded; hard geometry fail; 1 severe clash; 7 protein contact clashes Open pose
2210 55.32475930735196 -0.678541 -19.5565 3 16 8 0.67 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
2201 55.42404113364965 -0.694332 -17.4698 3 14 9 0.75 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
2207 55.56794181818398 -0.604374 -14.8086 1 15 9 0.75 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
2203 56.7899900318634 -0.66035 -19.3037 1 14 7 0.58 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
2202 57.82288638475846 -0.617824 -20.7283 1 16 10 0.83 - - - - yes excluded; hard geometry fail; 1 severe clash; 1 protein clash Open pose
2209 58.36603999757022 -0.572425 -16.7383 2 14 7 0.58 - - - - yes excluded; geometry warning; 13 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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