Ligand profile
CHEMBL525416
Bioactivity hit from ChEMBL on a similar protein.
Bound to: P35318
Via homolog
pchembl
8.30
~5.0 nM
Mol. weight
3457.99 Da
Permeability
Check
PAINS
Clean
Identifiers
Database identifiers and provenance.
- Ligand ID
CHEMBL525416- UniProt (similar protein)
P06881- pchembl
- 8.300 (~5.0 nM)
- Target protein
- P35318
Structure
2D representation rendered from SMILES.
Physicochemical properties
Computed with RDKit from SMILES.
Molecular weight
3457.99 Da
LogP (Crippen)
-12.32
H-bond donors
47
H-bond acceptors
44
TPSA
1351.78 Ų
Rotatable bonds
106
Aromatic rings
6 / 8
Heavy atoms
246
Fraction sp³ C
0.59
Formula
C₁₆₀H₂₄₆N₄₄O₄₂
Drug-likeness
Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.
Permeability proxy
Check
Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.
- TPSA ≤ 90 Ų 1351.8
- −1 ≤ LogP ≤ 5 -12.32
Lipinski's Rule of Five
Fail
3 violations
- MW ≤ 500 Da 3458.0
- LogP ≤ 5 -12.32
- H-bond donors ≤ 5 47
- H-bond acceptors ≤ 10 44
Veber's rules
Fail
- Rotatable bonds ≤ 10 106
- TPSA ≤ 140 Ų 1351.8
PAINS
Clean
No PAINS structural alerts detected.
Chemical representations
Canonical representations for cheminformatics workflows.
SMILES
CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C)[C@@H](C)O)C(C)C)C(C)C)C(C)C)[C@@H](C)O)C(C)CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C)[C@@H](C)O)C(C)C)C(C)C)C(C)C)[C@@H](C)O)C(C)C
InChI
InChI=1S/C160H246N44O42/c1-79(2)58-105(181-120(213)73-174-132(219)87(17)178-139(226)106(59-80(3)4)187-137(224)102(50-37-55-170-159(166)245)183-143(230)111(65-96-70-168-78-177-96)192-156(243)130(90(20)208)202-154(241)127(85(13)14)198-146(233)110(180-91(21)209)64-95-69-172-99-47-32-31-46-98(95)99)141(228)188-107(60-81(5)6)142(229)195-115(77-206)148(235)184-103(51-38-56-171-160(167)246)138(225)194-114(76-205)134(221)175-71-119(212)173-72-121(214)196-125(83(9)10)153(240)199-126(84(11)12)152(239)185-101(49-34-36-54-169-158(164)165)135(222)182-100(48-33-35-53-161)136(223)190-112(67-118(162)211)144(231)189-109(63-94-44-29-24-30-45-94)145(232)200-128(86(15)16)157(244)203-57-39-52-116(203)149(236)201-129(89(19)207)155(242)193-113(68-123(216)217)147(234)197-124(82(7)8)151(238)176-74-122(215)204-75-97(210)66-117(204)150(237)191-108(62-93-42-27-23-28-43-93)140(227)179-88(18)133(220)186-104(131(163)218)61-92-40-25-22-26-41-92/h22-32,40-47,69-70,78-90,97,100-117,124-130,172,205-208,210H,33-39,48-68,71-77,161H2,1-21H3,(H2,162,211)(H2,163,218)(H,168,177)(H,173,212)(H,174,219)(H,175,221)(H,176,238)(H,178,226)(H,179,227)(H,180,209)(H,181,213)(H,182,222)(H,183,230)(H,184,235)(H,185,239)(H,186,220)(H,187,224)(H,188,228)(H,189,231)(H,190,223)(H,191,237)(H,192,243)(H,193,242)(H,194,225)(H,195,229)(H,196,214)(H,197,234)(H,198,233)(H,199,240)(H,200,232)(H,201,236)(H,202,241)(H,216,217)(H4,164,165,169)(H3,166,170,245)(H3,167,171,246)/t87-,88-,89+,90+,97+,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,124-,125-,126-,127-,128-,129-,130-/m0/s1InChI=1S/C160H246N44O42/c1-79(2)58-105(181-120(213)73-174-132(219)87(17)178-139(226)106(59-80(3)4)187-137(224)102(50-37-55-170-159(166)245)183-143(230)111(65-96-70-168-78-177-96)192-156(243)130(90(20)208)202-154(241)127(85(13)14)198-146(233)110(180-91(21)209)64-95-69-172-99-47-32-31-46-98(95)99)141(228)188-107(60-81(5)6)142(229)195-115(77-206)148(235)184-103(51-38-56-171-160(167)246)138(225)194-114(76-205)134(221)175-71-119(212)173-72-121(214)196-125(83(9)10)153(240)199-126(84(11)12)152(239)185-101(49-34-36-54-169-158(164)165)135(222)182-100(48-33-35-53-161)136(223)190-112(67-118(162)211)144(231)189-109(63-94-44-29-24-30-45-94)145(232)200-128(86(15)16)157(244)203-57-39-52-116(203)149(236)201-129(89(19)207)155(242)193-113(68-123(216)217)147(234)197-124(82(7)8)151(238)176-74-122(215)204-75-97(210)66-117(204)150(237)191-108(62-93-42-27-23-28-43-93)140(227)179-88(18)133(220)186-104(131(163)218)61-92-40-25-22-26-41-92/h22-32,40-47,69-70,78-90,97,100-117,124-130,172,205-208,210H,33-39,48-68,71-77,161H2,1-21H3,(H2,162,211)(H2,163,218)(H,168,177)(H,173,212)(H,174,219)(H,175,221)(H,176,238)(H,178,226)(H,179,227)(H,180,209)(H,181,213)(H,182,222)(H,183,230)(H,184,235)(H,185,239)(H,186,220)(H,187,224)(H,188,228)(H,189,231)(H,190,223)(H,191,237)(H,192,243)(H,193,242)(H,194,225)(H,195,229)(H,196,214)(H,197,234)(H,198,233)(H,199,240)(H,200,232)(H,201,236)(H,202,241)(H,216,217)(H4,164,165,169)(H3,166,170,245)(H3,167,171,246)/t87-,88-,89+,90+,97+,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,124-,125-,126-,127-,128-,129-,130-/m0/s1
InChIKey
OLSFXZUUDIRTGZ-AJZMUEKTSA-NOLSFXZUUDIRTGZ-AJZMUEKTSA-N
Provenance
Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.
- Method
- LigQ domain
- Source
- ChEMBL
- Binding sites
- PF00214
External resources
Open this ligand in third-party databases and cheminformatics tools.
- ChEMBL ChEMBL compound CHEMBL525416 →
- UniProt UniProt P06881 (homolog) →
- PubChem PubChem (by InChIKey) →
- Cheminformatics SwissADME prediction →
- Cheminformatics SwissTargetPrediction →
- Web Google Scholar (search “CHEMBL525416”) →
Other ligands for this protein
Quick navigation to other ligands bound to P35318.
ChEMBL 99
Compounds with measured inhibitory activity on this target (higher pchembl = more potent).
Compound
Potency (pchembl)
ZINC 50
Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).
Compound
Similarity (Tanimoto)