FAIRMol

Z44844875

ID 2331

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (20)
2D structure

SMILES: Cc1ccc(C(C)C)c(OCc2ccc(/C(O)=N/N=C\c3ccc(O)cc3O)cc2)c1

Formula: C25H26N2O4 | MW: 418.49300000000017

LogP: 5.447320000000005 | TPSA: 94.64000000000001

HBA/HBD: 5/3 | RotB: 7

InChIKey: GTAPYAIIWYXPPJ-WGARJPEWSA-N

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

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

Functional group

Phenol ×2 Aryl ether Imine ×2 Ether

Ring system

Benzene ×3
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.810191-
DOCK_BASE_INTER_RANK-0.568492-
DOCK_BASE_INTER_RANK-0.587359-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT9.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID18-
DOCK_EXPERIMENT_ID19-
DOCK_FINAL_RANK7.323797-
DOCK_FINAL_RANK5.283698-
DOCK_FINAL_RANK4.970431-
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:ARG1371-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET3931-
DOCK_IFP::A:MET4711-
DOCK_IFP::A:MET981-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:SER4701-
DOCK_IFP::A:SER4751-
DOCK_IFP::A:TYR941-
DOCK_IFP::A:TYR971-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:ARG1161-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:ILE761-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:SER711-
DOCK_IFP::B:SER741-
DOCK_IFP::B:TYR461-
DOCK_IFP::B:TYR491-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.620581-
DOCK_MAX_CLASH_OVERLAP0.660315-
DOCK_MAX_CLASH_OVERLAP0.630435-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT6-
DOCK_PRE_RANK5.386920-
DOCK_PRE_RANK4.118559-
DOCK_PRE_RANK4.304657-
DOCK_PRIMARY_POSE_ID25007-
DOCK_PRIMARY_POSE_ID49424-
DOCK_PRIMARY_POSE_ID52459-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T12-
DOCK_REPORT_IDdockmulti_91311c650f2e_T20-
DOCK_REPORT_IDdockmulti_91311c650f2e_T21-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;A:TYR97;B:ARG116;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSA:GLU466;A:GLU467;A:MET393;A:MET471;A:PHE396;A:SER394;A:SER395;A:SER470;A:SER475-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:MET98;A:TYR94;B:ARG113;B:ASP10;B:CYS69;B:GLY70;B:GLY74;B:HIS11;B:ILE73;B:PRO12;B:SER71;B:TYR46-
DOCK_SCAFFOLDC(=NN=Cc1ccc(COc2ccccc2)cc1)c1ccccc1-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1ccc(COc2ccccc2)cc1-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1ccc(COc2ccccc2)cc1-
DOCK_SCORE-30.489500-
DOCK_SCORE-19.753400-
DOCK_SCORE-16.793200-
DOCK_SCORE_INTER-25.115900-
DOCK_SCORE_INTER-17.623200-
DOCK_SCORE_INTER-18.208100-
DOCK_SCORE_INTER_KCAL-5.998832-
DOCK_SCORE_INTER_KCAL-4.209231-
DOCK_SCORE_INTER_KCAL-4.348932-
DOCK_SCORE_INTER_NORM-0.810191-
DOCK_SCORE_INTER_NORM-0.568492-
DOCK_SCORE_INTER_NORM-0.587359-
DOCK_SCORE_INTRA-5.373600-
DOCK_SCORE_INTRA-2.130190-
DOCK_SCORE_INTRA1.414890-
DOCK_SCORE_INTRA_KCAL-1.283463-
DOCK_SCORE_INTRA_KCAL-0.508787-
DOCK_SCORE_INTRA_KCAL0.337941-
DOCK_SCORE_INTRA_NORM-0.173342-
DOCK_SCORE_INTRA_NORM-0.068716-
DOCK_SCORE_INTRA_NORM0.045642-
DOCK_SCORE_KCAL-7.282295-
DOCK_SCORE_KCAL-4.718021-
DOCK_SCORE_KCAL-4.010989-
DOCK_SCORE_NORM-0.983533-
DOCK_SCORE_NORM-0.637208-
DOCK_SCORE_NORM-0.541717-
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_T12_top1000.sdf-
DOCK_SOURCE_FILEresults_T20_top1000.sdf-
DOCK_SOURCE_FILEresults_T21_top1000.sdf-
DOCK_SOURCE_FORMULAC25H26N2O4-
DOCK_SOURCE_FORMULAC25H26N2O4-
DOCK_SOURCE_FORMULAC25H26N2O4-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_LOGP5.447320-
DOCK_SOURCE_LOGP4.872520-
DOCK_SOURCE_LOGP4.872520-
DOCK_SOURCE_MW418.493000-
DOCK_SOURCE_MW418.493000-
DOCK_SOURCE_MW418.493000-
DOCK_SOURCE_NAMEZ44844875-
DOCK_SOURCE_NAMEZ44844875-
DOCK_SOURCE_NAMEZ44844875-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA94.640000-
DOCK_SOURCE_TPSA91.150000-
DOCK_SOURCE_TPSA91.150000-
DOCK_STRAIN_DELTA44.281288-
DOCK_STRAIN_DELTA31.418987-
DOCK_STRAIN_DELTA23.096235-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT12-
DOCK_TARGETT20-
DOCK_TARGETT21-
EXACT_MASS418.189257312Da
FORMULAC25H26N2O4-
HBA5-
HBD3-
LOGP5.447320000000005-
MOL_WEIGHT418.49300000000017g/mol
QED_SCORE0.270183294041008-
ROTATABLE_BONDS7-
TPSA94.64000000000001A^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
T21 T21 dockmulti_91311c650f2e_T21 6
native pose available
 4.970431183587568 -16.7932 13 0.93 - Best pose
T20 T20 dockmulti_91311c650f2e_T20 6
native pose available
 5.283698177054297 -19.7534 4 0.50 - Best pose
T12 T12 dockmulti_91311c650f2e_T12 8
native pose available
 7.323797290416142 -30.4895 15 0.94 - Best pose
T21 — T21 6 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
2603 4.970431183587568 -0.587359 -16.7932 9 16 13 0.93 0.42 0.56 0.50 - no geometry warning; 14 clashes; 6 protein contact clashes; high strain Δ 23.1 Open pose
2598 6.057633307738709 -0.76343 -21.2631 5 17 13 0.93 0.33 0.44 0.50 - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 21.2 Open pose
2602 6.779895029604055 -0.720747 -22.7613 8 17 13 0.93 0.42 0.56 0.75 - yes excluded; geometry warning; 12 clashes; 2 protein clashes; high strain Δ 22.8 Open pose
2601 7.153191856958005 -0.605953 -19.4329 7 15 12 0.86 0.42 0.56 0.50 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 27.7 Open pose
2599 7.307388460417495 -0.650187 -21.9386 10 16 12 0.86 0.42 0.56 0.62 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 31.7 Open pose
2600 8.846237669105472 -0.570156 -15.7378 7 13 12 0.86 0.50 0.56 0.62 - yes excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 33.1 Open pose
T20 — T20 6 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
2459 5.283698177054297 -0.568492 -19.7534 6 9 4 0.50 0.00 0.00 0.00 - no geometry warning; 14 clashes; 5 protein contact clashes; high strain Δ 31.4 Open pose
2461 6.906583323998046 -0.577292 -18.023 6 12 8 1.00 0.00 0.00 0.00 - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 38.0 Open pose
2462 6.955028032851434 -0.49098 -15.2632 4 11 8 1.00 1.00 1.00 1.00 - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 21.3 Open pose
2463 7.593777531084623 -0.462227 -13.502 3 10 6 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 24.4 Open pose
2460 8.997477115010753 -0.46383 -13.2881 6 12 6 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 30.5 Open pose
2458 10.051436411354386 -0.589233 -12.4988 5 10 6 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 2 protein clashes; high strain Δ 25.9 Open pose
T12 — T12 8 poses · report dockmulti_91311c650f2e_T12
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
2064 7.323797290416142 -0.810191 -30.4895 9 18 15 0.94 0.17 0.30 0.50 - no geometry warning; 17 clashes; 9 protein contact clashes; high strain Δ 44.3 Open pose
2060 7.4413794267973445 -0.805549 -24.7691 10 19 16 1.00 0.33 0.50 0.50 - no geometry warning; 16 clashes; 11 protein contact clashes; high strain Δ 37.9 Open pose
2065 6.480752843876996 -0.798298 -24.4765 10 17 15 0.94 0.42 0.40 0.50 - yes excluded; geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 15.7 Open pose
2062 7.623365461212505 -0.689706 -20.3921 6 17 14 0.88 0.42 0.50 0.50 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 34.2 Open pose
2063 8.06591193248797 -0.812272 -28.593 10 16 15 0.94 0.42 0.40 0.50 - yes excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 27.4 Open pose
2059 9.123046795785138 -0.794823 -18.14 9 17 15 0.94 0.33 0.40 0.50 - yes excluded; geometry warning; 15 clashes; 2 protein clashes; moderate strain Δ 17.5 Open pose
2061 9.741765202331994 -0.676692 -19.0511 8 18 16 1.00 0.33 0.40 0.60 - yes excluded; geometry warning; 16 clashes; 2 protein clashes; high strain Δ 30.4 Open pose
2066 12.229632591397024 -0.717067 -22.6047 7 19 15 0.94 0.25 0.30 0.30 - yes excluded; geometry warning; 15 clashes; 3 protein clashes; high strain Δ 32.8 Open pose

Heterocycles & Functional Groups

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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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